Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_ii Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=70,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=70,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=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=70,44=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=70,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41241 -0.00002 0.27758 H -1.80414 -0.00007 1.27959 C -0.97722 1.20637 -0.25665 C -0.97721 -1.20635 -0.25673 H -0.82318 1.27879 -1.31733 H -1.30072 2.1258 0.19916 H -0.82308 -1.27867 -1.31739 H -1.30068 -2.12583 0.19902 C 1.41241 -0.00002 -0.27758 H 1.80414 -0.00006 -1.27959 C 0.97722 1.20637 0.25665 C 0.97721 -1.20635 0.25673 H 0.82318 1.27879 1.31733 H 1.30072 2.1258 -0.19916 H 0.82308 -1.27867 1.31739 H 1.30068 -2.12583 -0.19902 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 = 70 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 -1.412414 -0.000018 0.277578 2 1 0 -1.804138 -0.000066 1.279591 3 6 0 -0.977217 1.206365 -0.256654 4 6 0 -0.977211 -1.206350 -0.256726 5 1 0 -0.823177 1.278785 -1.317334 6 1 0 -1.300721 2.125797 0.199163 7 1 0 -0.823076 -1.278672 -1.317393 8 1 0 -1.300676 -2.125830 0.199020 9 6 0 1.412414 -0.000017 -0.277578 10 1 0 1.804138 -0.000064 -1.279591 11 6 0 0.977216 1.206366 0.256654 12 6 0 0.977212 -1.206350 0.256726 13 1 0 0.823176 1.278786 1.317334 14 1 0 1.300719 2.125798 -0.199163 15 1 0 0.823078 -1.278672 1.317393 16 1 0 1.300678 -2.125829 -0.199020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389302 2.121161 0.000000 4 C 1.389287 2.121132 2.412715 0.000000 5 H 2.127506 3.056430 1.074251 2.706384 0.000000 6 H 2.130191 2.437221 1.076001 3.378712 1.801455 7 H 2.127489 3.056410 2.706351 1.074245 2.557457 8 H 2.130196 2.437207 3.378726 1.076001 3.757491 9 C 2.878863 3.573651 2.676963 2.676935 2.777462 10 H 3.573651 4.423694 3.199657 3.199575 2.922270 11 C 2.676963 3.199658 2.020716 3.147148 2.392509 12 C 2.676936 3.199575 3.147149 2.020743 3.448907 13 H 2.777462 2.922271 2.392509 3.448907 3.106759 14 H 3.479578 4.043037 2.457164 4.036767 2.545323 15 H 2.777336 2.922076 3.448782 2.392514 4.023994 16 H 3.479524 4.042900 4.036786 2.457143 4.165667 6 7 8 9 10 6 H 0.000000 7 H 3.757459 0.000000 8 H 4.251627 1.801468 0.000000 9 C 3.479579 2.777335 3.479524 0.000000 10 H 4.043037 2.922075 4.042900 1.075861 0.000000 11 C 2.457164 3.448781 4.036786 1.389302 2.121161 12 C 4.036768 2.392513 2.457142 1.389288 2.121132 13 H 2.545324 4.023993 4.165667 2.127506 3.056430 14 H 2.631759 4.165496 5.000215 2.130191 2.437221 15 H 4.165498 3.106754 2.545342 2.127489 3.056410 16 H 5.000215 2.545342 2.631630 2.130196 2.437208 11 12 13 14 15 11 C 0.000000 12 C 2.412716 0.000000 13 H 1.074251 2.706385 0.000000 14 H 1.076001 3.378713 1.801455 0.000000 15 H 2.706352 1.074245 2.557458 3.757459 0.000000 16 H 3.378726 1.076000 3.757491 4.251627 1.801467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895991 4.0334854 2.4711740 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 231.7453718033 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) = -231.619322327 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438472 0.438493 -0.049697 -0.044486 2 H 0.407693 0.468773 -0.042395 -0.042400 0.002274 -0.002380 3 C 0.438472 -0.042395 5.372921 -0.112723 0.397061 0.387630 4 C 0.438493 -0.042400 -0.112723 5.372946 0.000558 0.003382 5 H -0.049697 0.002274 0.397061 0.000558 0.474376 -0.024086 6 H -0.044486 -0.002380 0.387630 0.003382 -0.024086 0.471787 7 H -0.049699 0.002274 0.000558 0.397064 0.001850 -0.000042 8 H -0.044485 -0.002379 0.003382 0.387631 -0.000042 -0.000062 9 C -0.052702 0.000010 -0.055773 -0.055775 -0.006375 0.001084 10 H 0.000010 0.000004 0.000219 0.000218 0.000397 -0.000016 11 C -0.055773 0.000219 0.093359 -0.018448 -0.020979 -0.010549 12 C -0.055775 0.000218 -0.018448 0.093317 0.000460 0.000187 13 H -0.006375 0.000397 -0.020979 0.000460 0.000957 -0.000563 14 H 0.001084 -0.000016 -0.010549 0.000187 -0.000563 -0.000291 15 H -0.006377 0.000397 0.000460 -0.020978 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010548 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055773 -0.055775 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 0.000218 3 C 0.000558 0.003382 -0.055773 0.000219 0.093359 -0.018448 4 C 0.397064 0.387631 -0.055775 0.000218 -0.018448 0.093317 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020979 0.000460 6 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000397 0.000460 -0.020978 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 -0.010548 9 C -0.006377 0.001084 5.303584 0.407693 0.438472 0.438493 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.042400 11 C 0.000460 0.000187 0.438472 -0.042395 5.372921 -0.112722 12 C -0.020978 -0.010548 0.438493 -0.042400 -0.112722 5.372946 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 0.000558 14 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 0.397064 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 0.387631 13 14 15 16 1 C -0.006375 0.001084 -0.006377 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C -0.020979 -0.010549 0.000460 0.000187 4 C 0.000460 0.000187 -0.020978 -0.010548 5 H 0.000957 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000957 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049697 -0.044486 -0.049699 -0.044485 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.397061 0.387630 0.000558 0.003382 12 C 0.000558 0.003382 0.397064 0.387631 13 H 0.474376 -0.024086 0.001850 -0.000042 14 H -0.024086 0.471787 -0.000042 -0.000062 15 H 0.001850 -0.000042 0.474370 -0.024084 16 H -0.000042 -0.000062 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 C -0.433384 5 H 0.223825 6 H 0.218416 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 C -0.433385 13 H 0.223825 14 H 0.218416 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 4 C 0.008865 9 C -0.017722 11 C 0.008857 12 C 0.008865 APT charges: 1 1 C -0.373846 2 H 0.467422 3 C -0.980282 4 C -0.980227 5 H 0.401636 6 H 0.531841 7 H 0.401611 8 H 0.531844 9 C -0.373846 10 H 0.467422 11 C -0.980282 12 C -0.980227 13 H 0.401636 14 H 0.531841 15 H 0.401611 16 H 0.531844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093577 3 C -0.046805 4 C -0.046772 9 C 0.093576 11 C -0.046805 12 C -0.046772 Electronic spatial extent (au): = 569.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6961 YYYY= -308.3042 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4664 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317453718033D+02 E-N=-1.001830748433D+03 KE= 2.312257405283D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023116 -0.000003418 0.000017401 2 1 0.000004897 0.000002161 0.000000481 3 6 0.000039185 -0.000047087 0.000009318 4 6 0.000029598 0.000050677 0.000011419 5 1 0.000006926 -0.000025955 0.000007409 6 1 -0.000018242 -0.000014594 -0.000004147 7 1 0.000006435 0.000022829 0.000004271 8 1 -0.000020516 0.000015328 -0.000005205 9 6 0.000022982 -0.000003470 -0.000017149 10 1 -0.000004911 0.000002071 -0.000000487 11 6 -0.000039212 -0.000047595 -0.000009265 12 6 -0.000029468 0.000051661 -0.000011521 13 1 -0.000006935 -0.000025964 -0.000007404 14 1 0.000018327 -0.000014427 0.000004037 15 1 -0.000006528 0.000022807 -0.000004171 16 1 0.000020580 0.000014976 0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051661 RMS 0.000021363 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 -1.412414 0.006928 0.277578 2 1 0 -1.804137 0.002816 1.279592 3 6 0 -0.999992 1.202879 -0.259873 4 6 0 -0.954436 -1.209835 -0.253506 5 1 0 -0.812639 1.276385 -1.314535 6 1 0 -1.300628 2.126909 0.201328 7 1 0 -0.833613 -1.281072 -1.320194 8 1 0 -1.300772 -2.124718 0.196855 9 6 0 1.412414 0.006929 -0.277578 10 1 0 1.804137 0.002818 -1.279592 11 6 0 0.999991 1.202880 0.259873 12 6 0 0.954437 -1.209836 0.253506 13 1 0 0.812638 1.276386 1.314535 14 1 0 1.300626 2.126910 -0.201328 15 1 0 0.833615 -1.281072 1.320194 16 1 0 1.300774 -2.124717 -0.196855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.374498 2.111102 0.000000 4 C 1.404389 2.131409 2.413153 0.000000 5 H 2.122751 3.055247 1.073692 2.706876 0.000000 6 H 2.124295 2.434737 1.075602 3.385349 1.805370 7 H 2.132330 3.057641 2.705915 1.075870 2.557549 8 H 2.136094 2.439692 3.372236 1.076933 3.753675 9 C 2.878863 3.573653 2.692641 2.661405 2.763631 10 H 3.573653 4.423692 3.216071 3.183254 2.910448 11 C 2.692641 3.216071 2.066415 3.147148 2.402039 12 C 2.661405 3.183254 3.147148 1.975059 3.429665 13 H 2.763631 2.910448 2.402039 3.429664 3.090878 14 H 3.476242 4.042826 2.479940 4.027641 2.535451 15 H 2.791171 2.933897 3.468247 2.383008 4.023994 16 H 3.482871 4.043113 4.046034 2.434376 4.157309 6 7 8 9 10 6 H 0.000000 7 H 3.761312 0.000000 8 H 4.251630 1.797613 0.000000 9 C 3.476242 2.791170 3.482870 0.000000 10 H 4.042826 2.933896 4.043113 1.075869 0.000000 11 C 2.479940 3.468246 4.046034 1.374498 2.111102 12 C 4.027642 2.383008 2.434376 1.404389 2.131409 13 H 2.535451 4.023994 4.157309 2.122752 3.055247 14 H 2.632233 4.173868 5.000216 2.124295 2.434737 15 H 4.173869 3.122706 2.555236 2.132330 3.057642 16 H 5.000216 2.555236 2.631168 2.136094 2.439693 11 12 13 14 15 11 C 0.000000 12 C 2.413154 0.000000 13 H 1.073692 2.706877 0.000000 14 H 1.075601 3.385349 1.805370 0.000000 15 H 2.705916 1.075870 2.557550 3.761312 0.000000 16 H 3.372236 1.076932 3.753675 4.251630 1.797613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895075 4.0326520 2.4708452 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 231.7442014022 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000012 0.000000 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) = -231.620547159 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.000082901 0.003554317 0.000369466 2 1 -0.000044879 0.000135656 -0.000014322 3 6 -0.012510762 -0.001274023 -0.002183273 4 6 0.012711213 -0.002289180 0.001555989 5 1 0.000499368 -0.000186273 0.000504464 6 1 -0.000077350 -0.000104671 0.000006241 7 1 -0.000393178 -0.000044488 0.000256984 8 1 -0.000016334 0.000208588 -0.000170940 9 6 0.000082771 0.003554281 -0.000369213 10 1 0.000044865 0.000135568 0.000014312 11 6 0.012510730 -0.001274516 0.002183324 12 6 -0.012711086 -0.002288202 -0.001556082 13 1 -0.000499377 -0.000186283 -0.000504459 14 1 0.000077433 -0.000104505 -0.000006351 15 1 0.000393088 -0.000044509 -0.000256885 16 1 0.000016398 0.000208238 0.000170744 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711213 RMS 0.003795775 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 = 0.000006099 at pt 1 Maximum DWI gradient std dev = 0.024421218 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412423 0.013447 0.278083 2 1 0 -1.805783 0.005496 1.279388 3 6 0 -1.022718 1.200116 -0.263232 4 6 0 -0.931447 -1.213613 -0.250133 5 1 0 -0.801186 1.273349 -1.310381 6 1 0 -1.303227 2.127729 0.202205 7 1 0 -0.841472 -1.282720 -1.321178 8 1 0 -1.301407 -2.123275 0.194059 9 6 0 1.412423 0.013448 -0.278083 10 1 0 1.805783 0.005498 -1.279388 11 6 0 1.022717 1.200116 0.263232 12 6 0 0.931448 -1.213612 0.250133 13 1 0 0.801185 1.273350 1.310381 14 1 0 1.303225 2.127730 -0.202206 15 1 0 0.841473 -1.282720 1.321178 16 1 0 1.301409 -2.123274 -0.194060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.361277 2.102376 0.000000 4 C 1.419868 2.142458 2.415489 0.000000 5 H 2.117588 3.053452 1.072828 2.706672 0.000000 6 H 2.118459 2.432438 1.075074 3.392255 1.808294 7 H 2.136275 3.058160 2.704916 1.077037 2.556409 8 H 2.141253 2.442130 3.366260 1.077804 3.748414 9 C 2.879076 3.575280 2.708932 2.645786 2.748282 10 H 3.575280 4.426143 3.234208 3.168284 2.899085 11 C 2.708932 3.234208 2.112100 3.147759 2.410030 12 C 2.645787 3.168284 3.147759 1.928896 3.409134 13 H 2.748282 2.899085 2.410030 3.409134 3.071805 14 H 3.474999 4.045359 2.504836 4.020028 2.527166 15 H 2.801454 2.944353 3.485690 2.370029 4.019567 16 H 3.486170 4.044422 4.056016 2.411695 4.147785 6 7 8 9 10 6 H 0.000000 7 H 3.763652 0.000000 8 H 4.251012 1.792768 0.000000 9 C 3.474999 2.801454 3.486170 0.000000 10 H 4.045359 2.944352 4.044422 1.075828 0.000000 11 C 2.504836 3.485690 4.056016 1.361277 2.102376 12 C 4.020028 2.370029 2.411695 1.419868 2.142458 13 H 2.527166 4.019567 4.147786 2.117588 3.053452 14 H 2.637639 4.181267 5.001217 2.118459 2.432438 15 H 4.181268 3.132786 2.562980 2.136275 3.058160 16 H 5.001218 2.562980 2.631595 2.141253 2.442130 11 12 13 14 15 11 C 0.000000 12 C 2.415489 0.000000 13 H 1.072828 2.706672 0.000000 14 H 1.075074 3.392255 1.808294 0.000000 15 H 2.704917 1.077037 2.556410 3.763652 0.000000 16 H 3.366260 1.077804 3.748415 4.251012 1.792768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5878158 4.0303876 2.4692513 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 231.7362459182 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000051 0.000000 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) = -231.623967725 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021140 0.005625416 0.000719759 2 1 -0.000165511 0.000213604 -0.000033490 3 6 -0.022668039 -0.001891764 -0.003945665 4 6 0.022908717 -0.003795954 0.003346695 5 1 0.000831252 -0.000261901 0.000675740 6 1 -0.000351581 -0.000016774 -0.000008443 7 1 -0.000528958 -0.000127789 0.000222794 8 1 0.000089670 0.000255137 -0.000254310 9 6 0.000021151 0.005625400 -0.000719770 10 1 0.000165514 0.000213603 0.000033490 11 6 0.022668041 -0.001891753 0.003945677 12 6 -0.022908728 -0.003795892 -0.003346713 13 1 -0.000831251 -0.000261907 -0.000675740 14 1 0.000351583 -0.000016774 0.000008446 15 1 0.000528950 -0.000127783 -0.000222779 16 1 -0.000089671 0.000255133 0.000254310 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908728 RMS 0.006823573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017067 at pt 18 Maximum DWI gradient std dev = 0.017226652 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412367 0.019025 0.278790 2 1 0 -1.808287 0.007653 1.278999 3 6 0 -1.045648 1.198170 -0.266924 4 6 0 -0.908347 -1.217268 -0.246480 5 1 0 -0.790906 1.270689 -1.305798 6 1 0 -1.309069 2.128569 0.202052 7 1 0 -0.846740 -1.284324 -1.320891 8 1 0 -1.300246 -2.121737 0.191686 9 6 0 1.412367 0.019026 -0.278790 10 1 0 1.808286 0.007655 -1.278999 11 6 0 1.045647 1.198171 0.266924 12 6 0 0.908348 -1.217268 0.246480 13 1 0 0.790905 1.270690 1.305798 14 1 0 1.309068 2.128570 -0.202052 15 1 0 0.846741 -1.284324 1.320891 16 1 0 1.300247 -2.121736 -0.191686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.350062 2.094952 0.000000 4 C 1.434701 2.153465 2.419424 0.000000 5 H 2.112769 3.051475 1.072106 2.706636 0.000000 6 H 2.113465 2.430497 1.074696 3.399469 1.810542 7 H 2.139540 3.058301 2.704291 1.078263 2.555668 8 H 2.145465 2.444311 3.361090 1.078720 3.743052 9 C 2.879239 3.577631 2.726235 2.629673 2.734194 10 H 3.577631 4.429780 3.253700 3.153827 2.889944 11 C 2.726235 3.253700 2.158357 3.148971 2.419016 12 C 2.629673 3.153828 3.148972 1.882389 3.389242 13 H 2.734194 2.889944 2.419016 3.389241 3.053286 14 H 3.476722 4.050888 2.532693 4.014167 2.522717 15 H 2.808605 2.952987 3.502152 2.354035 4.013660 16 H 3.487475 4.044774 4.065791 2.387248 4.137960 6 7 8 9 10 6 H 0.000000 7 H 3.765759 0.000000 8 H 4.250328 1.787405 0.000000 9 C 3.476722 2.808605 3.487475 0.000000 10 H 4.050888 2.952986 4.044774 1.075779 0.000000 11 C 2.532693 3.502151 4.065791 1.350062 2.094952 12 C 4.014167 2.354035 2.387248 1.434701 2.153465 13 H 2.522717 4.013660 4.137960 2.112769 3.051475 14 H 2.649140 4.188932 5.002865 2.113465 2.430497 15 H 4.188932 3.137975 2.566304 2.139540 3.058301 16 H 5.002865 2.566304 2.628600 2.145465 2.444311 11 12 13 14 15 11 C 0.000000 12 C 2.419424 0.000000 13 H 1.072106 2.706636 0.000000 14 H 1.074696 3.399469 1.810542 0.000000 15 H 2.704291 1.078263 2.555668 3.765760 0.000000 16 H 3.361090 1.078720 3.743052 4.250328 1.787405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845553 4.0263575 2.4664075 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 231.7147978863 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 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) = -231.628959971 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000087885 0.006008575 0.001190496 2 1 -0.000316569 0.000202646 -0.000057940 3 6 -0.029225372 -0.001598691 -0.005333679 4 6 0.029382137 -0.004475373 0.004760322 5 1 0.000921544 -0.000296971 0.000776835 6 1 -0.000879678 0.000032834 -0.000128550 7 1 -0.000354449 -0.000145074 0.000300467 8 1 0.000289133 0.000272031 -0.000265353 9 6 -0.000087875 0.006008583 -0.001190509 10 1 0.000316571 0.000202646 0.000057940 11 6 0.029225380 -0.001598677 0.005333685 12 6 -0.029382152 -0.004475355 -0.004760323 13 1 -0.000921544 -0.000296975 -0.000776834 14 1 0.000879679 0.000032836 0.000128554 15 1 0.000354445 -0.000145067 -0.000300466 16 1 -0.000289135 0.000272032 0.000265356 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382152 RMS 0.008735933 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 = 0.000017507 at pt 28 Maximum DWI gradient std dev = 0.010884236 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412221 0.023499 0.279746 2 1 0 -1.811760 0.009041 1.278423 3 6 0 -1.068766 1.196998 -0.270970 4 6 0 -0.885265 -1.220581 -0.242508 5 1 0 -0.782430 1.268347 -1.301070 6 1 0 -1.319456 2.129385 0.200420 7 1 0 -0.848765 -1.285603 -1.319354 8 1 0 -1.296975 -2.120186 0.189762 9 6 0 1.412221 0.023500 -0.279746 10 1 0 1.811760 0.009043 -1.278423 11 6 0 1.068765 1.196999 0.270970 12 6 0 0.885267 -1.220580 0.242508 13 1 0 0.782429 1.268348 1.301070 14 1 0 1.319454 2.129386 -0.200420 15 1 0 0.848767 -1.285603 1.319354 16 1 0 1.296977 -2.120185 -0.189762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.341026 2.088995 0.000000 4 C 1.448505 2.164161 2.424700 0.000000 5 H 2.108379 3.049451 1.071534 2.706638 0.000000 6 H 2.109420 2.429055 1.074429 3.406901 1.812251 7 H 2.142044 3.058089 2.703852 1.079424 2.554877 8 H 2.148665 2.446180 3.356793 1.079654 3.737578 9 C 2.879324 3.580804 2.744535 2.612962 2.721992 10 H 3.580804 4.434789 3.274695 3.139911 2.883779 11 C 2.744535 3.274695 2.205162 3.150649 2.429676 12 C 2.612962 3.139911 3.150649 1.835763 3.370253 13 H 2.721992 2.883779 2.429676 3.370253 3.036431 14 H 3.482437 4.060460 2.564746 4.010590 2.524031 15 H 2.811867 2.959084 3.517011 2.334632 4.006255 16 H 3.486484 4.043936 4.075173 2.360985 4.128085 6 7 8 9 10 6 H 0.000000 7 H 3.767413 0.000000 8 H 4.249643 1.781811 0.000000 9 C 3.482437 2.811867 3.486484 0.000000 10 H 4.060460 2.959084 4.043935 1.075730 0.000000 11 C 2.564746 3.517011 4.075173 1.341026 2.088995 12 C 4.010590 2.334632 2.360985 1.448505 2.164161 13 H 2.524031 4.006255 4.128085 2.108379 3.049451 14 H 2.669179 4.197063 5.005677 2.109420 2.429055 15 H 4.197063 3.137578 2.564510 2.142044 3.058089 16 H 5.005677 2.564510 2.621569 2.148665 2.446179 11 12 13 14 15 11 C 0.000000 12 C 2.424700 0.000000 13 H 1.071534 2.706638 0.000000 14 H 1.074429 3.406901 1.812251 0.000000 15 H 2.703852 1.079424 2.554877 3.767413 0.000000 16 H 3.356793 1.079654 3.737578 4.249643 1.781811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804077 4.0201862 2.4624220 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 231.6824832120 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 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) = -231.634825897 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-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= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-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 0.000266607 0.005138230 0.001613191 2 1 -0.000464020 0.000112037 -0.000086474 3 6 -0.032421937 -0.000866006 -0.006267694 4 6 0.032039704 -0.004330105 0.005679231 5 1 0.000773484 -0.000262449 0.000795741 6 1 -0.001561809 0.000067817 -0.000312565 7 1 -0.000001723 -0.000121214 0.000399707 8 1 0.000573207 0.000261670 -0.000222371 9 6 -0.000266598 0.005138237 -0.001613204 10 1 0.000464023 0.000112037 0.000086474 11 6 0.032421943 -0.000865985 0.006267700 12 6 -0.032039718 -0.004330099 -0.005679231 13 1 -0.000773483 -0.000262453 -0.000795741 14 1 0.001561809 0.000067819 0.000312568 15 1 0.000001720 -0.000121208 -0.000399706 16 1 -0.000573209 0.000261671 0.000222374 ------------------------------------------------------------------- Cartesian Forces: Max 0.032421943 RMS 0.009579787 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 = 0.007883173 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411949 0.026846 0.280922 2 1 0 -1.816209 0.009411 1.277613 3 6 0 -1.092133 1.196485 -0.275352 4 6 0 -0.862534 -1.223408 -0.238282 5 1 0 -0.776344 1.266592 -1.296439 6 1 0 -1.335321 2.130128 0.197110 7 1 0 -0.847485 -1.286483 -1.316789 8 1 0 -1.291357 -2.118747 0.188369 9 6 0 1.411949 0.026847 -0.280922 10 1 0 1.816209 0.009412 -1.277612 11 6 0 1.092132 1.196486 0.275352 12 6 0 0.862535 -1.223408 0.238282 13 1 0 0.776343 1.266593 1.296439 14 1 0 1.335319 2.130129 -0.197110 15 1 0 0.847486 -1.286483 1.316789 16 1 0 1.291358 -2.118746 -0.188369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.334083 2.084498 0.000000 4 C 1.461015 2.174230 2.431043 0.000000 5 H 2.104526 3.047551 1.071100 2.706885 0.000000 6 H 2.106346 2.428205 1.074268 3.414572 1.813516 7 H 2.143860 3.057562 2.703622 1.080455 2.554148 8 H 2.150972 2.447647 3.353430 1.080533 3.732347 9 C 2.879247 3.584737 2.763785 2.595810 2.712355 10 H 3.584737 4.441130 3.297290 3.126615 2.881352 11 C 2.763785 3.297290 2.252618 3.152844 2.442672 12 C 2.595810 3.126615 3.152844 1.789687 3.352819 13 H 2.712355 2.881352 2.442672 3.352819 3.022227 14 H 3.492820 4.074848 2.601987 4.009796 2.532457 15 H 2.811210 2.962456 3.530179 2.312227 3.997997 16 H 3.483055 4.041674 4.084036 2.333104 4.118704 6 7 8 9 10 6 H 0.000000 7 H 3.768701 0.000000 8 H 4.249112 1.776284 0.000000 9 C 3.492820 2.811209 3.483055 0.000000 10 H 4.074848 2.962456 4.041674 1.075696 0.000000 11 C 2.601987 3.530179 4.084036 1.334083 2.084498 12 C 4.009797 2.312227 2.333104 1.461015 2.174230 13 H 2.532457 3.997996 4.118705 2.104526 3.047551 14 H 2.699579 4.206133 5.010087 2.106345 2.428205 15 H 4.206133 3.131877 2.557468 2.143860 3.057562 16 H 5.010087 2.557468 2.610047 2.150972 2.447647 11 12 13 14 15 11 C 0.000000 12 C 2.431043 0.000000 13 H 1.071100 2.706885 0.000000 14 H 1.074268 3.414572 1.813516 0.000000 15 H 2.703623 1.080455 2.554148 3.768702 0.000000 16 H 3.353430 1.080533 3.732347 4.249112 1.776284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758665 4.0111498 2.4572262 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 231.6373065181 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000126 0.000000 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) = -231.640977638 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000472621 0.003720566 0.001871108 2 1 -0.000581859 -0.000025458 -0.000119019 3 6 -0.033095259 -0.000166324 -0.006697991 4 6 0.031441142 -0.003582007 0.006005899 5 1 0.000470899 -0.000170043 0.000741217 6 1 -0.002272162 0.000072244 -0.000512264 7 1 0.000372021 -0.000072757 0.000466163 8 1 0.000843025 0.000223762 -0.000153606 9 6 -0.000472612 0.003720572 -0.001871120 10 1 0.000581862 -0.000025457 0.000119019 11 6 0.033095264 -0.000166301 0.006697996 12 6 -0.031441155 -0.003582007 -0.006005898 13 1 -0.000470899 -0.000170046 -0.000741217 14 1 0.002272162 0.000072247 0.000512266 15 1 -0.000372023 -0.000072753 -0.000466163 16 1 -0.000843026 0.000223762 0.000153609 ------------------------------------------------------------------- Cartesian Forces: Max 0.033095264 RMS 0.009580646 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= -0.0033216798 Current lowest Hessian eigenvalue = 0.0004355072 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454165 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411543 0.029153 0.282257 2 1 0 -1.821618 0.008565 1.276497 3 6 0 -1.115897 1.196435 -0.280022 4 6 0 -0.840635 -1.225632 -0.233950 5 1 0 -0.773105 1.265693 -1.292100 6 1 0 -1.357420 2.130634 0.192033 7 1 0 -0.843264 -1.286887 -1.313528 8 1 0 -1.283578 -2.117506 0.187476 9 6 0 1.411543 0.029154 -0.282257 10 1 0 1.821618 0.008566 -1.276497 11 6 0 1.115896 1.196436 0.280022 12 6 0 0.840636 -1.225631 0.233950 13 1 0 0.773104 1.265694 1.292100 14 1 0 1.357418 2.130635 -0.192033 15 1 0 0.843266 -1.286886 1.313528 16 1 0 1.283580 -2.117505 -0.187477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.328952 2.081305 0.000000 4 C 1.472036 2.183350 2.438094 0.000000 5 H 2.101246 3.045889 1.070796 2.707571 0.000000 6 H 2.104113 2.427905 1.074196 3.422434 1.814442 7 H 2.145094 3.056730 2.703581 1.081317 2.553634 8 H 2.152558 2.448598 3.350952 1.081313 3.727703 9 C 2.878974 3.589355 2.783972 2.578590 2.705827 10 H 3.589355 4.448701 3.321594 3.114119 2.883262 11 C 2.783972 3.321594 2.300988 3.155724 2.458595 12 C 2.578591 3.114120 3.155724 1.745166 3.337617 13 H 2.705827 2.883262 2.458595 3.337617 3.011454 14 H 3.508322 4.094635 2.645327 4.012197 2.549000 15 H 2.807070 2.963304 3.541836 2.287785 3.989688 16 H 3.477424 4.038025 4.092463 2.304319 4.110496 6 7 8 9 10 6 H 0.000000 7 H 3.769684 0.000000 8 H 4.248785 1.771106 0.000000 9 C 3.508323 2.807070 3.477424 0.000000 10 H 4.094635 2.963303 4.038025 1.075685 0.000000 11 C 2.645328 3.541836 4.092463 1.328952 2.081305 12 C 4.012197 2.287785 2.304319 1.472036 2.183350 13 H 2.549000 3.989688 4.110496 2.101246 3.045889 14 H 2.741870 4.216659 5.016532 2.104113 2.427905 15 H 4.216659 3.121827 2.545857 2.145094 3.056730 16 H 5.016533 2.545856 2.594396 2.152558 2.448597 11 12 13 14 15 11 C 0.000000 12 C 2.438094 0.000000 13 H 1.070796 2.707571 0.000000 14 H 1.074196 3.422434 1.814442 0.000000 15 H 2.703581 1.081317 2.553634 3.769685 0.000000 16 H 3.350952 1.081313 3.727703 4.248785 1.771106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5715933 3.9980678 2.4506321 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 231.5746091441 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 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) = -231.646985251 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= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611823 0.002295107 0.001925218 2 1 -0.000657899 -0.000173588 -0.000153464 3 6 -0.032116347 0.000242361 -0.006662520 4 6 0.028310859 -0.002515660 0.005708694 5 1 0.000106631 -0.000043915 0.000640006 6 1 -0.002895919 0.000033270 -0.000685232 7 1 0.000643945 -0.000011501 0.000472237 8 1 0.001007928 0.000173911 -0.000091278 9 6 -0.000611815 0.002295111 -0.001925228 10 1 0.000657902 -0.000173587 0.000153464 11 6 0.032116351 0.000242384 0.006662525 12 6 -0.028310870 -0.002515662 -0.005708694 13 1 -0.000106631 -0.000043917 -0.000640006 14 1 0.002895918 0.000033274 0.000685235 15 1 -0.000643947 -0.000011498 -0.000472237 16 1 -0.001007929 0.000173911 0.000091281 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116351 RMS 0.008984101 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 = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005515423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88546 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411065 0.030559 0.283681 2 1 0 -1.827968 0.006376 1.275005 3 6 0 -1.140315 1.196622 -0.284921 4 6 0 -0.820217 -1.227157 -0.229749 5 1 0 -0.773077 1.265888 -1.288186 6 1 0 -1.386347 2.130616 0.185202 7 1 0 -0.836862 -1.286705 -1.309983 8 1 0 -1.274274 -2.116472 0.186921 9 6 0 1.411065 0.030560 -0.283680 10 1 0 1.827968 0.006377 -1.275005 11 6 0 1.140314 1.196623 0.284921 12 6 0 0.820218 -1.227157 0.229749 13 1 0 0.773076 1.265889 1.288186 14 1 0 1.386345 2.130617 -0.185202 15 1 0 0.836863 -1.286705 1.309983 16 1 0 1.274275 -2.116471 -0.186921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.325260 2.079164 0.000000 4 C 1.481406 2.191222 2.445447 0.000000 5 H 2.098531 3.044522 1.070608 2.708835 0.000000 6 H 2.102509 2.427982 1.074193 3.430354 1.815138 7 H 2.145847 3.055571 2.703655 1.082002 2.553483 8 H 2.153559 2.448875 3.349205 1.081971 3.723909 9 C 2.878596 3.594638 2.805217 2.561910 2.702877 10 H 3.594638 4.457401 3.347784 3.102749 2.889979 11 C 2.805217 3.347784 2.350743 3.159633 2.478010 12 C 2.561910 3.102749 3.159633 1.703574 3.325356 13 H 2.702877 2.889979 2.478010 3.325356 3.004711 14 H 3.529248 4.120244 2.695608 4.018152 2.574380 15 H 2.800297 2.962197 3.552445 2.262794 3.982226 16 H 3.470196 4.033314 4.100785 2.275876 4.104241 6 7 8 9 10 6 H 0.000000 7 H 3.770357 0.000000 8 H 4.248566 1.766512 0.000000 9 C 3.529248 2.800297 3.470196 0.000000 10 H 4.120244 2.962196 4.033314 1.075694 0.000000 11 C 2.695608 3.552445 4.100785 1.325260 2.079164 12 C 4.018152 2.262794 2.275876 1.481406 2.191222 13 H 2.574381 3.982226 4.104241 2.098531 3.044522 14 H 2.797323 4.229169 5.025448 2.102509 2.427982 15 H 4.229170 3.108952 2.531142 2.145847 3.055571 16 H 5.025448 2.531142 2.575822 2.153559 2.448875 11 12 13 14 15 11 C 0.000000 12 C 2.445447 0.000000 13 H 1.070608 2.708835 0.000000 14 H 1.074193 3.430354 1.815138 0.000000 15 H 2.703655 1.082002 2.553484 3.770358 0.000000 16 H 3.349205 1.081971 3.723909 4.248566 1.766512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5683069 3.9791937 2.4422582 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 231.4829823123 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 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) = -231.652559920 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-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= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000568362 0.001138511 0.001794955 2 1 -0.000690234 -0.000302613 -0.000184303 3 6 -0.030157026 0.000322498 -0.006254162 4 6 0.023402328 -0.001378164 0.004846427 5 1 -0.000249940 0.000088964 0.000518579 6 1 -0.003348556 -0.000053311 -0.000804161 7 1 0.000755133 0.000055141 0.000416196 8 1 0.001017996 0.000128960 -0.000057638 9 6 -0.000568356 0.001138515 -0.001794964 10 1 0.000690236 -0.000302612 0.000184303 11 6 0.030157030 0.000322521 0.006254166 12 6 -0.023402337 -0.001378167 -0.004846427 13 1 0.000249940 0.000088962 -0.000518578 14 1 0.003348556 -0.000053307 0.000804163 15 1 -0.000755135 0.000055144 -0.000416196 16 1 -0.001017996 0.000128960 0.000057641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157030 RMS 0.008013449 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005025965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19959 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410687 0.031218 0.285114 2 1 0 -1.835240 0.002798 1.273098 3 6 0 -1.165697 1.196824 -0.289985 4 6 0 -0.802113 -1.227915 -0.225996 5 1 0 -0.776604 1.267360 -1.284794 6 1 0 -1.422441 2.129682 0.176751 7 1 0 -0.829325 -1.285788 -1.306622 8 1 0 -1.264481 -2.115576 0.186410 9 6 0 1.410687 0.031219 -0.285114 10 1 0 1.835240 0.002799 -1.273098 11 6 0 1.165696 1.196825 0.289985 12 6 0 0.802114 -1.227915 0.225996 13 1 0 0.776603 1.267361 1.284794 14 1 0 1.422439 2.129683 -0.176751 15 1 0 0.829326 -1.285788 1.306622 16 1 0 1.264482 -2.115575 -0.186410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322647 2.077791 0.000000 4 C 1.488964 2.197564 2.452682 0.000000 5 H 2.096359 3.043459 1.070520 2.710739 0.000000 6 H 2.101292 2.428171 1.074236 3.438091 1.815714 7 H 2.146186 3.054059 2.703712 1.082517 2.553786 8 H 2.154029 2.448298 3.347940 1.082498 3.721118 9 C 2.878421 3.600676 2.827792 2.546644 2.704006 10 H 3.600676 4.467162 3.376067 3.093010 2.901893 11 C 2.827792 3.376067 2.402448 3.165102 2.501487 12 C 2.546644 3.093010 3.165102 1.666685 3.316811 13 H 2.704006 2.901892 2.501487 3.316811 3.002539 14 H 3.555766 4.151888 2.753451 4.027967 2.609051 15 H 2.792067 2.959981 3.562672 2.239165 3.976558 16 H 3.462309 4.028144 4.109560 2.249516 4.100821 6 7 8 9 10 6 H 0.000000 7 H 3.770626 0.000000 8 H 4.248206 1.762684 0.000000 9 C 3.555766 2.792067 3.462309 0.000000 10 H 4.151888 2.959980 4.028144 1.075716 0.000000 11 C 2.753451 3.562672 4.109560 1.322647 2.077791 12 C 4.027968 2.239165 2.249516 1.488964 2.197564 13 H 2.609052 3.976558 4.100821 2.096359 3.043459 14 H 2.866759 4.244112 5.037225 2.101292 2.428171 15 H 4.244113 3.095185 2.515442 2.146186 3.054059 16 H 5.037226 2.515442 2.556296 2.154029 2.448298 11 12 13 14 15 11 C 0.000000 12 C 2.452682 0.000000 13 H 1.070520 2.710739 0.000000 14 H 1.074236 3.438091 1.815714 0.000000 15 H 2.703712 1.082517 2.553786 3.770626 0.000000 16 H 3.347940 1.082498 3.721118 4.248206 1.762684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666955 3.9522895 2.4315179 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 231.3416276209 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 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) = -231.657536347 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-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 0.000246024 0.000337428 0.001529495 2 1 -0.000683597 -0.000392940 -0.000204148 3 6 -0.027673308 0.000167572 -0.005583138 4 6 0.017574790 -0.000357670 0.003592532 5 1 -0.000557036 0.000204630 0.000395477 6 1 -0.003577600 -0.000178994 -0.000856823 7 1 0.000710725 0.000121515 0.000314368 8 1 0.000877273 0.000098446 -0.000060505 9 6 -0.000246020 0.000337431 -0.001529502 10 1 0.000683599 -0.000392939 0.000204148 11 6 0.027673311 0.000167594 0.005583141 12 6 -0.017574798 -0.000357672 -0.003592532 13 1 0.000557035 0.000204629 -0.000395477 14 1 0.003577600 -0.000178990 0.000856825 15 1 -0.000710727 0.000121517 -0.000314368 16 1 -0.000877273 0.000098445 0.000060507 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673311 RMS 0.006884681 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004927086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410731 0.031284 0.286468 2 1 0 -1.843364 -0.002091 1.270814 3 6 0 -1.192225 1.196856 -0.295109 4 6 0 -0.787230 -1.227876 -0.223039 5 1 0 -0.784002 1.270183 -1.282014 6 1 0 -1.465389 2.127416 0.167019 7 1 0 -0.821826 -1.283957 -1.303912 8 1 0 -1.255485 -2.114703 0.185550 9 6 0 1.410731 0.031285 -0.286468 10 1 0 1.843364 -0.002090 -1.270814 11 6 0 1.192224 1.196857 0.295109 12 6 0 0.787230 -1.227876 0.223039 13 1 0 0.784001 1.270184 1.282014 14 1 0 1.465388 2.127417 -0.167019 15 1 0 0.821827 -1.283957 1.303912 16 1 0 1.255487 -2.114702 -0.185550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075743 0.000000 3 C 1.320809 2.076914 0.000000 4 C 1.494602 2.202173 2.459379 0.000000 5 H 2.094707 3.042673 1.070515 2.713253 0.000000 6 H 2.100244 2.428174 1.074301 3.445291 1.816269 7 H 2.146154 3.052202 2.703574 1.082880 2.554514 8 H 2.153961 2.446738 3.346858 1.082899 3.719341 9 C 2.879045 3.607683 2.852018 2.533878 2.709766 10 H 3.607683 4.477927 3.406504 3.085516 2.919222 11 C 2.852018 3.406504 2.456411 3.172703 2.529459 12 C 2.533879 3.085516 3.172703 1.636432 3.312741 13 H 2.709766 2.919222 2.529459 3.312741 3.005473 14 H 3.587685 4.189273 2.818733 4.041710 2.652889 15 H 2.783768 2.957620 3.573193 2.218961 3.973579 16 H 3.454964 4.023307 4.119432 2.227231 4.101122 6 7 8 9 10 6 H 0.000000 7 H 3.770316 0.000000 8 H 4.247350 1.759744 0.000000 9 C 3.587685 2.783768 3.454964 0.000000 10 H 4.189273 2.957620 4.023307 1.075743 0.000000 11 C 2.818733 3.573193 4.119431 1.320809 2.076914 12 C 4.041710 2.218961 2.227231 1.494602 2.202173 13 H 2.652889 3.973579 4.101122 2.094707 3.042673 14 H 2.949752 4.261613 5.052033 2.100244 2.428174 15 H 4.261613 3.082587 2.501220 2.146154 3.052202 16 H 5.052033 2.501220 2.538247 2.153961 2.446738 11 12 13 14 15 11 C 0.000000 12 C 2.459379 0.000000 13 H 1.070515 2.713253 0.000000 14 H 1.074301 3.445291 1.816269 0.000000 15 H 2.703574 1.082880 2.554515 3.770316 0.000000 16 H 3.346859 1.082899 3.719341 4.247350 1.759744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673244 3.9152324 2.4177800 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 231.1235992548 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 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) = -231.661868441 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000377090 -0.000129645 0.001189643 2 1 -0.000647638 -0.000436251 -0.000206836 3 6 -0.024974333 -0.000084727 -0.004760916 4 6 0.011870799 0.000422482 0.002233149 5 1 -0.000792673 0.000284984 0.000281684 6 1 -0.003565837 -0.000320420 -0.000843509 7 1 0.000566578 0.000181073 0.000195543 8 1 0.000643776 0.000082490 -0.000093335 9 6 0.000377094 -0.000129641 -0.001189649 10 1 0.000647640 -0.000436250 0.000206835 11 6 0.024974336 -0.000084708 0.004760919 12 6 -0.011870806 0.000422482 -0.002233149 13 1 0.000792672 0.000284983 -0.000281684 14 1 0.003565838 -0.000320416 0.000843510 15 1 -0.000566579 0.000181075 -0.000195543 16 1 -0.000643776 0.000082490 0.000093337 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974336 RMS 0.005808899 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025597 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 = 2.82753 # 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 -1.411634 0.030914 0.287645 2 1 0 -1.852174 -0.008032 1.268299 3 6 0 -1.219760 1.196599 -0.300125 4 6 0 -0.776118 -1.227086 -0.221126 5 1 0 -0.795375 1.274221 -1.279925 6 1 0 -1.513688 2.123550 0.156615 7 1 0 -0.815329 -1.281089 -1.302190 8 1 0 -1.248379 -2.113759 0.183951 9 6 0 1.411634 0.030915 -0.287645 10 1 0 1.852174 -0.008031 -1.268299 11 6 0 1.219759 1.196600 0.300125 12 6 0 0.776119 -1.227085 0.221126 13 1 0 0.795374 1.274222 1.279925 14 1 0 1.513687 2.123551 -0.156615 15 1 0 0.815330 -1.281089 1.302190 16 1 0 1.248381 -2.113758 -0.183951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319511 2.076304 0.000000 4 C 1.498430 2.205079 2.465219 0.000000 5 H 2.093529 3.042112 1.070578 2.716241 0.000000 6 H 2.099216 2.427767 1.074357 3.451587 1.816861 7 H 2.145811 3.050104 2.703079 1.083122 2.555486 8 H 2.153376 2.444271 3.345686 1.083193 3.718408 9 C 2.881285 3.615926 2.878056 2.524530 2.720537 10 H 3.615926 4.489601 3.438789 3.080679 2.941737 11 C 2.878056 3.438789 2.512279 3.182684 2.561903 12 C 2.524530 3.080679 3.182684 1.614010 3.313500 13 H 2.720537 2.941737 2.561903 3.313500 3.013854 14 H 3.624086 4.231199 2.889907 4.058834 2.704616 15 H 2.776693 2.955909 3.584402 2.203659 3.973827 16 H 3.449305 4.019521 4.130820 2.210468 4.105667 6 7 8 9 10 6 H 0.000000 7 H 3.769269 0.000000 8 H 4.245694 1.757693 0.000000 9 C 3.624086 2.776693 3.449305 0.000000 10 H 4.231199 2.955908 4.019521 1.075767 0.000000 11 C 2.889907 3.584402 4.130820 1.319511 2.076304 12 C 4.058834 2.203659 2.210468 1.498430 2.205079 13 H 2.704616 3.973826 4.105667 2.093529 3.042112 14 H 3.043536 4.281148 5.069496 2.099216 2.427767 15 H 4.281148 3.072758 2.490521 2.145811 3.050104 16 H 5.069496 2.490520 2.523721 2.153376 2.444271 11 12 13 14 15 11 C 0.000000 12 C 2.465219 0.000000 13 H 1.070578 2.716241 0.000000 14 H 1.074357 3.451587 1.816861 0.000000 15 H 2.703079 1.083122 2.555486 3.769269 0.000000 16 H 3.345686 1.083193 3.718408 4.245694 1.757693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704946 3.8673090 2.4007573 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 230.8093296147 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 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) = -231.665611020 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196890 -0.000349588 0.000839247 2 1 -0.000595546 -0.000437354 -0.000191335 3 6 -0.022285272 -0.000319237 -0.003900196 4 6 0.007283801 0.000924607 0.001073782 5 1 -0.000947996 0.000321618 0.000184467 6 1 -0.003344854 -0.000441504 -0.000774715 7 1 0.000401816 0.000226677 0.000091220 8 1 0.000406709 0.000074767 -0.000139398 9 6 0.001196893 -0.000349584 -0.000839252 10 1 0.000595547 -0.000437353 0.000191335 11 6 0.022285275 -0.000319219 0.003900198 12 6 -0.007283807 0.000924608 -0.001073782 13 1 0.000947995 0.000321618 -0.000184466 14 1 0.003344855 -0.000441501 0.000774716 15 1 -0.000401817 0.000226678 -0.000091220 16 1 -0.000406710 0.000074767 0.000139400 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285275 RMS 0.004929846 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249660 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14143 # 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 -1.413783 0.030253 0.288569 2 1 0 -1.861438 -0.014659 1.265765 3 6 0 -1.247898 1.196019 -0.304841 4 6 0 -0.768496 -1.225658 -0.220258 5 1 0 -0.810428 1.279114 -1.278549 6 1 0 -1.564860 2.118133 0.146297 7 1 0 -0.810163 -1.277196 -1.301512 8 1 0 -1.243467 -2.112721 0.181372 9 6 0 1.413783 0.030254 -0.288569 10 1 0 1.861438 -0.014657 -1.265765 11 6 0 1.247897 1.196020 0.304841 12 6 0 0.768497 -1.225657 0.220258 13 1 0 0.810427 1.279114 1.278549 14 1 0 1.564858 2.118134 -0.146297 15 1 0 0.810164 -1.277196 1.301512 16 1 0 1.243469 -2.112720 -0.181372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318584 2.075807 0.000000 4 C 1.500871 2.206650 2.470121 0.000000 5 H 2.092737 3.041710 1.070697 2.719488 0.000000 6 H 2.098168 2.426925 1.074377 3.456804 1.817500 7 H 2.145260 3.047965 2.702177 1.083283 2.556413 8 H 2.152402 2.441242 3.344275 1.083413 3.717987 9 C 2.885865 3.625610 2.905824 2.518794 2.736206 10 H 3.625610 4.502050 3.472331 3.078337 2.968649 11 C 2.905824 3.472331 2.569183 3.194697 2.598216 12 C 2.518794 3.078338 3.194698 1.598876 3.318630 13 H 2.736206 2.968649 2.598216 3.318630 3.027527 14 H 3.663422 4.275773 2.964292 4.078107 2.761871 15 H 2.771537 2.955120 3.596217 2.193310 3.977154 16 H 3.445891 4.017028 4.143658 2.199180 4.114222 6 7 8 9 10 6 H 0.000000 7 H 3.767490 0.000000 8 H 4.243188 1.756359 0.000000 9 C 3.663422 2.771537 3.445891 0.000000 10 H 4.275773 2.955120 4.017028 1.075790 0.000000 11 C 2.964292 3.596217 4.143658 1.318584 2.075807 12 C 4.078107 2.193310 2.199180 1.500871 2.206650 13 H 2.761871 3.977154 4.114222 2.092737 3.041710 14 H 3.143366 4.301571 5.088633 2.098168 2.426925 15 H 4.301572 3.066137 2.483992 2.145260 3.047965 16 H 5.088633 2.483992 2.513251 2.152402 2.441242 11 12 13 14 15 11 C 0.000000 12 C 2.470121 0.000000 13 H 1.070697 2.719488 0.000000 14 H 1.074377 3.456804 1.817500 0.000000 15 H 2.702177 1.083283 2.556413 3.767490 0.000000 16 H 3.344275 1.083413 3.717987 4.243188 1.756359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761658 3.8100512 2.3807985 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 230.4014667706 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 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) = -231.668863936 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002010928 -0.000435700 0.000530612 2 1 -0.000539186 -0.000412476 -0.000163788 3 6 -0.019754882 -0.000486588 -0.003098678 4 6 0.004245225 0.001203350 0.000271001 5 1 -0.001026968 0.000319599 0.000109273 6 1 -0.002993868 -0.000511405 -0.000669106 7 1 0.000276049 0.000254828 0.000018973 8 1 0.000234525 0.000068378 -0.000181887 9 6 0.002010930 -0.000435696 -0.000530616 10 1 0.000539187 -0.000412475 0.000163788 11 6 0.019754885 -0.000486572 0.003098680 12 6 -0.004245230 0.001203352 -0.000271001 13 1 0.001026968 0.000319599 -0.000109273 14 1 0.002993869 -0.000511402 0.000669107 15 1 -0.000276050 0.000254829 -0.000018973 16 1 -0.000234525 0.000068378 0.000181888 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754885 RMS 0.004260848 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 = 0.005696995 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45546 # 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 -1.417344 0.029388 0.289217 2 1 0 -1.870967 -0.021690 1.263382 3 6 0 -1.276272 1.195142 -0.309126 4 6 0 -0.763415 -1.223709 -0.220246 5 1 0 -0.828587 1.284433 -1.277810 6 1 0 -1.616587 2.111480 0.136684 7 1 0 -0.806000 -1.272384 -1.301713 8 1 0 -1.240223 -2.111639 0.177752 9 6 0 1.417344 0.029390 -0.289217 10 1 0 1.870967 -0.021689 -1.263382 11 6 0 1.276271 1.195143 0.309127 12 6 0 0.763416 -1.223708 0.220245 13 1 0 0.828586 1.284434 1.277810 14 1 0 1.616585 2.111481 -0.136684 15 1 0 0.806001 -1.272384 1.301713 16 1 0 1.240224 -2.111638 -0.177752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317914 2.075362 0.000000 4 C 1.502474 2.207413 2.474219 0.000000 5 H 2.092211 3.041410 1.070861 2.722768 0.000000 6 H 2.097157 2.425814 1.074354 3.461038 1.818170 7 H 2.144624 3.045998 2.700938 1.083400 2.557029 8 H 2.151231 2.438097 3.342626 1.083590 3.717716 9 C 2.893102 3.636779 2.935122 2.516092 2.756203 10 H 3.636779 4.515154 3.506621 3.077817 2.998959 11 C 2.935121 3.506621 2.626349 3.208020 2.637568 12 C 2.516092 3.077817 3.208020 1.589102 3.327073 13 H 2.756203 2.998959 2.637568 3.327073 3.045886 14 H 3.704218 4.321299 3.039414 4.098155 2.822241 15 H 2.768216 2.954972 3.608233 2.186731 3.982854 16 H 3.444521 4.015503 4.157500 2.191984 4.125944 6 7 8 9 10 6 H 0.000000 7 H 3.765179 0.000000 8 H 4.240056 1.755481 0.000000 9 C 3.704218 2.768216 3.444521 0.000000 10 H 4.321299 2.954972 4.015503 1.075817 0.000000 11 C 3.039414 3.608232 4.157500 1.317914 2.075362 12 C 4.098155 2.186731 2.191984 1.502474 2.207413 13 H 2.822241 3.982854 4.125943 2.092211 3.041410 14 H 3.244708 4.321661 5.108323 2.097157 2.425814 15 H 4.321661 3.062086 2.480861 2.144624 3.045998 16 H 5.108323 2.480861 2.505793 2.151231 2.438097 11 12 13 14 15 11 C 0.000000 12 C 2.474219 0.000000 13 H 1.070861 2.722768 0.000000 14 H 1.074354 3.461038 1.818170 0.000000 15 H 2.700938 1.083400 2.557029 3.765179 0.000000 16 H 3.342626 1.083590 3.717716 4.240056 1.755481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841206 3.7463171 2.3586799 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 229.9222823089 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 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) = -231.671715341 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002640260 -0.000473647 0.000288334 2 1 -0.000483762 -0.000379128 -0.000133397 3 6 -0.017447306 -0.000593901 -0.002409092 4 6 0.002514633 0.001350793 -0.000214705 5 1 -0.001044913 0.000293547 0.000057218 6 1 -0.002600586 -0.000526780 -0.000549067 7 1 0.000204348 0.000268385 -0.000023675 8 1 0.000139987 0.000060720 -0.000213413 9 6 0.002640261 -0.000473643 -0.000288337 10 1 0.000483762 -0.000379127 0.000133397 11 6 0.017447309 -0.000593887 0.002409094 12 6 -0.002514637 0.001350795 0.000214704 13 1 0.001044913 0.000293547 -0.000057218 14 1 0.002600587 -0.000526778 0.000549068 15 1 -0.000204348 0.000268386 0.000023675 16 1 -0.000139987 0.000060720 0.000213413 ------------------------------------------------------------------- Cartesian Forces: Max 0.017447309 RMS 0.003736864 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 = 0.006134056 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 = 3.76963 # 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 -1.422252 0.028345 0.289603 2 1 0 -1.880618 -0.029025 1.261232 3 6 0 -1.304679 1.194003 -0.312927 4 6 0 -0.759879 -1.221298 -0.220887 5 1 0 -0.849254 1.289858 -1.277585 6 1 0 -1.667437 2.103951 0.128131 7 1 0 -0.802259 -1.266739 -1.302596 8 1 0 -1.237861 -2.110574 0.173100 9 6 0 1.422252 0.028346 -0.289603 10 1 0 1.880618 -0.029024 -1.261232 11 6 0 1.304678 1.194004 0.312927 12 6 0 0.759880 -1.221297 0.220887 13 1 0 0.849253 1.289858 1.277585 14 1 0 1.667435 2.103952 -0.128131 15 1 0 0.802260 -1.266738 1.302596 16 1 0 1.237863 -2.110573 -0.173100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074965 0.000000 4 C 1.503644 2.207770 2.477692 0.000000 5 H 2.091845 3.041177 1.071058 2.725894 0.000000 6 H 2.096265 2.424655 1.074304 3.464499 1.818848 7 H 2.143999 3.044341 2.699468 1.083492 2.557151 8 H 2.150012 2.435162 3.340796 1.083746 3.717316 9 C 2.902874 3.649292 2.965713 2.515557 2.779794 10 H 3.649292 4.528766 3.541355 3.078321 3.031817 11 C 2.965713 3.541355 2.683364 3.221962 2.679242 12 C 2.515557 3.078321 3.221962 1.582666 3.337758 13 H 2.779794 3.031817 2.679242 3.337758 3.068194 14 H 3.745505 4.366761 3.113779 4.117978 2.884046 15 H 2.766198 2.954908 3.619994 2.182509 3.990115 16 H 3.444601 4.014359 4.171846 2.187251 4.139912 6 7 8 9 10 6 H 0.000000 7 H 3.762587 0.000000 8 H 4.236600 1.754847 0.000000 9 C 3.745506 2.766198 3.444601 0.000000 10 H 4.366762 2.954908 4.014359 1.075851 0.000000 11 C 3.113780 3.619994 4.171846 1.317431 2.074965 12 C 4.117979 2.182509 2.187251 1.503644 2.207770 13 H 2.884046 3.990115 4.139912 2.091845 3.041177 14 H 3.344704 4.340543 5.127740 2.096265 2.424655 15 H 4.340543 3.059658 2.479902 2.143999 3.044341 16 H 5.127740 2.479902 2.499813 2.150012 2.435162 11 12 13 14 15 11 C 0.000000 12 C 2.477692 0.000000 13 H 1.071058 2.725894 0.000000 14 H 1.074304 3.464499 1.818848 0.000000 15 H 2.699468 1.083492 2.557151 3.762587 0.000000 16 H 3.340796 1.083746 3.717316 4.236600 1.754847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941889 3.6788492 2.3352125 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 229.3991185805 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 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) = -231.674226206 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-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= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010843 -0.000500166 0.000111623 2 1 -0.000428909 -0.000347082 -0.000106114 3 6 -0.015370801 -0.000662395 -0.001839903 4 6 0.001605057 0.001431143 -0.000503041 5 1 -0.001021240 0.000257961 0.000024317 6 1 -0.002223732 -0.000505999 -0.000432801 7 1 0.000172626 0.000273519 -0.000047832 8 1 0.000098774 0.000053008 -0.000235581 9 6 0.003010844 -0.000500162 -0.000111625 10 1 0.000428909 -0.000347082 0.000106114 11 6 0.015370803 -0.000662383 0.001839904 12 6 -0.001605061 0.001431144 0.000503041 13 1 0.001021240 0.000257962 -0.000024316 14 1 0.002223733 -0.000505997 0.000432801 15 1 -0.000172626 0.000273520 0.000047832 16 1 -0.000098774 0.000053008 0.000235581 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370803 RMS 0.003299494 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 = 0.006332270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08387 # 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 -1.428297 0.027117 0.289758 2 1 0 -1.890232 -0.036673 1.259340 3 6 0 -1.333027 1.192627 -0.316234 4 6 0 -0.757190 -1.218445 -0.222074 5 1 0 -0.871950 1.295212 -1.277751 6 1 0 -1.716771 2.095810 0.120799 7 1 0 -0.798438 -1.260268 -1.304052 8 1 0 -1.235800 -2.109553 0.167384 9 6 0 1.428297 0.027118 -0.289758 10 1 0 1.890232 -0.036671 -1.259340 11 6 0 1.333026 1.192628 0.316234 12 6 0 0.757191 -1.218445 0.222074 13 1 0 0.871949 1.295212 1.277751 14 1 0 1.716769 2.095811 -0.120799 15 1 0 0.798439 -1.260268 1.304052 16 1 0 1.235802 -2.109552 -0.167384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074630 0.000000 4 C 1.504586 2.207931 2.480670 0.000000 5 H 2.091571 3.040994 1.071276 2.728754 0.000000 6 H 2.095532 2.423602 1.074242 3.467368 1.819511 7 H 2.143434 3.043054 2.697826 1.083572 2.556672 8 H 2.148811 2.432588 3.338822 1.083891 3.716615 9 C 2.914784 3.662841 2.997336 2.516418 2.806301 10 H 3.662841 4.542648 3.576314 3.079180 3.066577 11 C 2.997336 3.576314 2.740047 3.236055 2.722725 12 C 2.516418 3.079180 3.236055 1.578168 3.349931 13 H 2.806301 3.066577 2.722725 3.349931 3.093828 14 H 3.786752 4.411658 3.186722 4.137031 2.946347 15 H 2.764870 2.954342 3.631139 2.179631 3.998297 16 H 3.445541 4.013036 4.186338 2.183822 4.155472 6 7 8 9 10 6 H 0.000000 7 H 3.759893 0.000000 8 H 4.233034 1.754336 0.000000 9 C 3.786752 2.764870 3.445541 0.000000 10 H 4.411658 2.954342 4.013036 1.075892 0.000000 11 C 3.186722 3.631139 4.186338 1.317086 2.074630 12 C 4.137031 2.179631 2.183822 1.504586 2.207931 13 H 2.946347 3.998297 4.155472 2.091571 3.040994 14 H 3.442030 4.357709 5.146436 2.095532 2.423602 15 H 4.357709 3.058141 2.480208 2.143434 3.043054 16 H 5.146436 2.480208 2.494170 2.148811 2.432588 11 12 13 14 15 11 C 0.000000 12 C 2.480670 0.000000 13 H 1.071276 2.728754 0.000000 14 H 1.074242 3.467368 1.819511 0.000000 15 H 2.697826 1.083572 2.556672 3.759893 0.000000 16 H 3.338822 1.083891 3.716615 4.233034 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): 4.6062894 3.6096917 2.3110516 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 228.8547991124 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 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) = -231.676439971 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= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003137606 -0.000520920 -0.000012070 2 1 -0.000372923 -0.000318570 -0.000083358 3 6 -0.013513605 -0.000704957 -0.001378901 4 6 0.001129216 0.001469066 -0.000691488 5 1 -0.000973092 0.000221888 0.000004658 6 1 -0.001888787 -0.000468615 -0.000329817 7 1 0.000162717 0.000275205 -0.000062446 8 1 0.000083179 0.000046893 -0.000252738 9 6 0.003137606 -0.000520916 0.000012069 10 1 0.000372923 -0.000318570 0.000083358 11 6 0.013513607 -0.000704946 0.001378902 12 6 -0.001129219 0.001469068 0.000691488 13 1 0.000973092 0.000221889 -0.000004658 14 1 0.001888787 -0.000468613 0.000329817 15 1 -0.000162718 0.000275205 0.000062446 16 1 -0.000083179 0.000046893 0.000252738 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513607 RMS 0.002918062 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 = 0.006341291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39815 # 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 -1.435213 0.025691 0.289712 2 1 0 -1.899593 -0.044667 1.257722 3 6 0 -1.361270 1.191024 -0.319058 4 6 0 -0.754939 -1.215162 -0.223781 5 1 0 -0.896345 1.300428 -1.278223 6 1 0 -1.764402 2.087212 0.114749 7 1 0 -0.794191 -1.252910 -1.306057 8 1 0 -1.233751 -2.108576 0.160497 9 6 0 1.435213 0.025692 -0.289712 10 1 0 1.899594 -0.044665 -1.257722 11 6 0 1.361269 1.191025 0.319058 12 6 0 0.754940 -1.215162 0.223781 13 1 0 0.896344 1.300429 1.278223 14 1 0 1.764400 2.087214 -0.114749 15 1 0 0.794192 -1.252910 1.306057 16 1 0 1.233753 -2.108575 -0.160497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074358 0.000000 4 C 1.505379 2.207973 2.483234 0.000000 5 H 2.091352 3.040856 1.071505 2.731307 0.000000 6 H 2.094957 2.422720 1.074177 3.469769 1.820144 7 H 2.142943 3.042158 2.696027 1.083644 2.555532 8 H 2.147645 2.430426 3.336704 1.084029 3.715517 9 C 2.928322 3.677014 3.029715 2.518100 2.835184 10 H 3.677014 4.556455 3.611267 3.079876 3.102735 11 C 3.029715 3.611267 2.796321 3.250038 2.767688 12 C 2.518100 3.079876 3.250038 1.574816 3.363175 13 H 2.835184 3.102735 2.767688 3.363175 3.122363 14 H 3.827660 4.455720 3.258022 4.155074 3.008698 15 H 2.763697 2.952739 3.641405 2.177530 4.006988 16 H 3.446905 4.011100 4.200790 2.181074 4.172281 6 7 8 9 10 6 H 0.000000 7 H 3.757182 0.000000 8 H 4.229459 1.753897 0.000000 9 C 3.827660 2.763697 3.446905 0.000000 10 H 4.455720 2.952739 4.011100 1.075938 0.000000 11 C 3.258022 3.641405 4.200790 1.316841 2.074358 12 C 4.155074 2.177530 2.181074 1.505379 2.207973 13 H 3.008698 4.006988 4.172281 2.091352 3.040856 14 H 3.536256 4.372874 5.164235 2.094957 2.422720 15 H 4.372874 3.057139 2.481336 2.142943 3.042158 16 H 5.164235 2.481336 2.488295 2.147645 2.430426 11 12 13 14 15 11 C 0.000000 12 C 2.483234 0.000000 13 H 1.071505 2.731307 0.000000 14 H 1.074177 3.469769 1.820144 0.000000 15 H 2.696027 1.083644 2.555532 3.757182 0.000000 16 H 3.336704 1.084029 3.715517 4.229459 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): 4.6203539 3.5402371 2.2866735 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 228.3053623695 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 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) = -231.678391467 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= 5.02D-02 4.47D-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= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.003075461 -0.000531969 -0.000097401 2 1 -0.000315198 -0.000292610 -0.000064394 3 6 -0.011859909 -0.000727088 -0.001009338 4 6 0.000867253 0.001470341 -0.000831813 5 1 -0.000913010 0.000189224 -0.000006811 6 1 -0.001600656 -0.000426421 -0.000242628 7 1 0.000162676 0.000275608 -0.000071967 8 1 0.000076453 0.000042906 -0.000267686 9 6 0.003075461 -0.000531966 0.000097400 10 1 0.000315198 -0.000292609 0.000064393 11 6 0.011859912 -0.000727078 0.001009338 12 6 -0.000867256 0.001470342 0.000831813 13 1 0.000913010 0.000189224 0.000006811 14 1 0.001600656 -0.000426420 0.000242628 15 1 -0.000162676 0.000275608 0.000071967 16 1 -0.000076453 0.000042906 0.000267686 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859912 RMS 0.002578841 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 = 0.006286034 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 = 4.71245 # 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 -1.442730 0.024065 0.289488 2 1 0 -1.908437 -0.053022 1.256403 3 6 0 -1.389382 1.189208 -0.321420 4 6 0 -0.752898 -1.211470 -0.226038 5 1 0 -0.922242 1.305497 -1.278958 6 1 0 -1.810333 2.078246 0.110010 7 1 0 -0.789283 -1.244575 -1.308632 8 1 0 -1.231626 -2.107630 0.152283 9 6 0 1.442730 0.024066 -0.289488 10 1 0 1.908437 -0.053021 -1.256403 11 6 0 1.389381 1.189209 0.321420 12 6 0 0.752899 -1.211470 0.226037 13 1 0 0.922241 1.305497 1.278958 14 1 0 1.810332 2.078247 -0.110010 15 1 0 0.789284 -1.244574 1.308632 16 1 0 1.231628 -2.107630 -0.152283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074146 0.000000 4 C 1.506048 2.207918 2.485451 0.000000 5 H 2.091171 3.040758 1.071738 2.733577 0.000000 6 H 2.094517 2.422012 1.074114 3.471790 1.820736 7 H 2.142528 3.041662 2.694069 1.083712 2.553708 8 H 2.146513 2.428697 3.334430 1.084163 3.713974 9 C 2.942973 3.691347 3.062586 2.520190 2.866044 10 H 3.691347 4.569762 3.645948 3.079994 3.139877 11 C 3.062586 3.645948 2.852151 3.263791 2.813954 12 C 2.520190 3.079994 3.263791 1.572195 3.377311 13 H 2.866044 3.139877 2.813954 3.377311 3.153578 14 H 3.868032 4.498737 3.327650 4.172032 3.070919 15 H 2.762242 2.949614 3.650609 2.175921 4.015944 16 H 3.448401 4.008218 4.215144 2.178734 4.190225 6 7 8 9 10 6 H 0.000000 7 H 3.754494 0.000000 8 H 4.225902 1.753512 0.000000 9 C 3.868032 2.762242 3.448401 0.000000 10 H 4.498737 2.949614 4.008219 1.075988 0.000000 11 C 3.327650 3.650609 4.215144 1.316667 2.074146 12 C 4.172032 2.175921 2.178734 1.506048 2.207918 13 H 3.070919 4.015944 4.190225 2.091171 3.040758 14 H 3.627344 4.385868 5.181108 2.094517 2.422012 15 H 4.385868 3.056459 2.483160 2.142528 3.041662 16 H 5.181108 2.483160 2.482011 2.146513 2.428697 11 12 13 14 15 11 C 0.000000 12 C 2.485451 0.000000 13 H 1.071738 2.733577 0.000000 14 H 1.074114 3.471790 1.820736 0.000000 15 H 2.694069 1.083712 2.553708 3.754494 0.000000 16 H 3.334430 1.084163 3.713974 4.225902 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): 4.6362743 3.4714263 2.2624145 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 227.7612983500 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 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) = -231.680110683 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= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002884869 -0.000530129 -0.000156936 2 1 -0.000256579 -0.000267885 -0.000048355 3 6 -0.010393089 -0.000732513 -0.000715670 4 6 0.000713061 0.001438579 -0.000943914 5 1 -0.000849013 0.000160821 -0.000013444 6 1 -0.001355619 -0.000384688 -0.000170335 7 1 0.000166276 0.000274884 -0.000077825 8 1 0.000071717 0.000040924 -0.000280951 9 6 0.002884869 -0.000530126 0.000156935 10 1 0.000256580 -0.000267885 0.000048355 11 6 0.010393091 -0.000732505 0.000715670 12 6 -0.000713063 0.001438580 0.000943914 13 1 0.000849013 0.000160821 0.000013444 14 1 0.001355620 -0.000384687 0.000170335 15 1 -0.000166276 0.000274884 0.000077825 16 1 -0.000071717 0.000040924 0.000280951 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393091 RMS 0.002275400 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 = 0.006255588 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02675 # 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 -1.450598 0.022245 0.289100 2 1 0 -1.916469 -0.061725 1.255422 3 6 0 -1.417348 1.187189 -0.323342 4 6 0 -0.750933 -1.207401 -0.228886 5 1 0 -0.949543 1.310428 -1.279946 6 1 0 -1.854627 2.068962 0.106602 7 1 0 -0.783546 -1.235177 -1.311814 8 1 0 -1.229430 -2.106703 0.142583 9 6 0 1.450598 0.022246 -0.289100 10 1 0 1.916469 -0.061723 -1.255422 11 6 0 1.417347 1.187190 0.323342 12 6 0 0.750934 -1.207401 0.228886 13 1 0 0.949542 1.310428 1.279946 14 1 0 1.854625 2.068963 -0.106602 15 1 0 0.783547 -1.235176 1.311814 16 1 0 1.229431 -2.106702 -0.142584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 C 1.506609 2.207763 2.487387 0.000000 5 H 2.091023 3.040696 1.071970 2.735624 0.000000 6 H 2.094182 2.421454 1.074052 3.473507 1.821281 7 H 2.142193 3.041579 2.691958 1.083775 2.551210 8 H 2.145413 2.427420 3.331985 1.084293 3.711968 9 C 2.958251 3.705366 3.095703 2.522378 2.898597 10 H 3.705366 4.582111 3.680066 3.079186 3.177645 11 C 3.095703 3.680066 2.907524 3.277264 2.861449 12 C 2.522378 3.079186 3.277264 1.570082 3.392294 13 H 2.898597 3.177645 2.861449 3.392294 3.187409 14 H 3.907702 4.540494 3.395631 4.187893 3.132966 15 H 2.760155 2.944530 3.658624 2.174662 4.025037 16 H 3.449829 4.004128 4.229401 2.176702 4.209311 6 7 8 9 10 6 H 0.000000 7 H 3.751860 0.000000 8 H 4.222362 1.753180 0.000000 9 C 3.907702 2.760155 3.449829 0.000000 10 H 4.540494 2.944530 4.004128 1.076041 0.000000 11 C 3.395631 3.658624 4.229401 1.316543 2.073982 12 C 4.187893 2.174662 2.176702 1.506609 2.207763 13 H 3.132966 4.025037 4.209311 2.091023 3.040696 14 H 3.715374 4.396570 5.197083 2.094182 2.421454 15 H 4.396570 3.056012 2.485706 2.142193 3.041579 16 H 5.197083 2.485706 2.475342 2.145413 2.427420 11 12 13 14 15 11 C 0.000000 12 C 2.487387 0.000000 13 H 1.071970 2.735624 0.000000 14 H 1.074052 3.473507 1.821281 0.000000 15 H 2.691958 1.083775 2.551210 3.751860 0.000000 16 H 3.331985 1.084293 3.711968 4.222362 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): 4.6539051 3.4039143 2.2385169 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 227.2295064258 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 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) = -231.681624244 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= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002617573 -0.000514904 -0.000199670 2 1 -0.000198899 -0.000243595 -0.000034938 3 6 -0.009096054 -0.000725436 -0.000484958 4 6 0.000617022 0.001379970 -0.001032125 5 1 -0.000785571 0.000136200 -0.000017048 6 1 -0.001147848 -0.000345411 -0.000111184 7 1 0.000170311 0.000272412 -0.000080091 8 1 0.000067213 0.000040758 -0.000291690 9 6 0.002617573 -0.000514902 0.000199669 10 1 0.000198899 -0.000243595 0.000034938 11 6 0.009096056 -0.000725428 0.000484958 12 6 -0.000617024 0.001379970 0.001032125 13 1 0.000785571 0.000136201 0.000017048 14 1 0.001147848 -0.000345411 0.000111184 15 1 -0.000170311 0.000272412 0.000080091 16 1 -0.000067213 0.000040758 0.000291690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096056 RMS 0.002004088 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006312281 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34105 # 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 -1.458596 0.020243 0.288553 2 1 0 -1.923402 -0.070732 1.254815 3 6 0 -1.445153 1.184977 -0.324852 4 6 0 -0.748953 -1.202992 -0.232365 5 1 0 -0.978202 1.315228 -1.281199 6 1 0 -1.897346 2.059396 0.104534 7 1 0 -0.776868 -1.224660 -1.315625 8 1 0 -1.227193 -2.105775 0.131276 9 6 0 1.458596 0.020244 -0.288553 10 1 0 1.923402 -0.070730 -1.254815 11 6 0 1.445152 1.184978 0.324852 12 6 0 0.748954 -1.202992 0.232365 13 1 0 0.978201 1.315228 1.281199 14 1 0 1.897344 2.059398 -0.104534 15 1 0 0.776869 -1.224660 1.315625 16 1 0 1.227195 -2.105774 -0.131276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073855 0.000000 4 C 1.507068 2.207498 2.489105 0.000000 5 H 2.090905 3.040667 1.072198 2.737524 0.000000 6 H 2.093922 2.421006 1.073993 3.474980 1.821777 7 H 2.141944 3.041915 2.689718 1.083836 2.548087 8 H 2.144350 2.426613 3.329355 1.084419 3.709493 9 C 2.973728 3.718625 3.128846 2.524428 2.932629 10 H 3.718625 4.593053 3.713326 3.077158 3.215724 11 C 3.128846 3.713326 2.962427 3.290439 2.910156 12 C 2.524428 3.077158 3.290439 1.568343 3.408133 13 H 2.932629 3.215723 2.910156 3.408133 3.223879 14 H 3.946518 4.580762 3.461999 4.202668 3.194855 15 H 2.757166 2.937126 3.665364 2.173678 4.034203 16 H 3.451040 3.998613 4.243578 2.174947 4.229581 6 7 8 9 10 6 H 0.000000 7 H 3.749313 0.000000 8 H 4.218824 1.752905 0.000000 9 C 3.946518 2.757166 3.451040 0.000000 10 H 4.580762 2.937126 3.998613 1.076096 0.000000 11 C 3.461999 3.665364 4.243578 1.316454 2.073855 12 C 4.202668 2.173678 2.174947 1.507068 2.207498 13 H 3.194854 4.034203 4.229580 2.090905 3.040667 14 H 3.800445 4.404905 5.212198 2.093922 2.421006 15 H 4.404905 3.055744 2.489039 2.141944 3.041915 16 H 5.212198 2.489039 2.468391 2.144350 2.426613 11 12 13 14 15 11 C 0.000000 12 C 2.489105 0.000000 13 H 1.072198 2.737524 0.000000 14 H 1.073993 3.474980 1.821777 0.000000 15 H 2.689718 1.083836 2.548087 3.749313 0.000000 16 H 3.329355 1.084419 3.709494 4.218824 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): 4.6730908 3.3381661 2.2151613 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 226.7147536825 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 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) = -231.682956057 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= 4.96D-02 4.08D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002313811 -0.000487420 -0.000230961 2 1 -0.000144385 -0.000219405 -0.000024311 3 6 -0.007951807 -0.000710171 -0.000306912 4 6 0.000553867 0.001302048 -0.001094769 5 1 -0.000724707 0.000114495 -0.000018364 6 1 -0.000971821 -0.000309344 -0.000063699 7 1 0.000172889 0.000267508 -0.000078462 8 1 0.000063028 0.000042284 -0.000298628 9 6 0.002313811 -0.000487418 0.000230961 10 1 0.000144385 -0.000219405 0.000024311 11 6 0.007951808 -0.000710164 0.000306912 12 6 -0.000553869 0.001302048 0.001094769 13 1 0.000724707 0.000114495 0.000018364 14 1 0.000971821 -0.000309344 0.000063699 15 1 -0.000172889 0.000267508 0.000078462 16 1 -0.000063028 0.000042284 0.000298628 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951808 RMS 0.001762219 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 = 0.006524061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65536 # 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 -1.466539 0.018083 0.287847 2 1 0 -1.928994 -0.079975 1.254610 3 6 0 -1.472779 1.182576 -0.325983 4 6 0 -0.746898 -1.198280 -0.236491 5 1 0 -1.008186 1.319887 -1.282738 6 1 0 -1.938555 2.049576 0.103793 7 1 0 -0.769190 -1.213009 -1.320055 8 1 0 -1.224943 -2.104824 0.118304 9 6 0 1.466539 0.018084 -0.287847 10 1 0 1.928995 -0.079974 -1.254610 11 6 0 1.472778 1.182577 0.325983 12 6 0 0.746899 -1.198280 0.236491 13 1 0 1.008185 1.319888 1.282738 14 1 0 1.938554 2.049577 -0.103793 15 1 0 0.769191 -1.213009 1.320055 16 1 0 1.224945 -2.104823 -0.118304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073751 0.000000 4 C 1.507433 2.207111 2.490660 0.000000 5 H 2.090818 3.040664 1.072419 2.739356 0.000000 6 H 2.093714 2.420632 1.073938 3.476263 1.822224 7 H 2.141783 3.042665 2.687387 1.083893 2.544421 8 H 2.143326 2.426291 3.326532 1.084541 3.706555 9 C 2.989041 3.730742 3.161817 2.526159 2.967955 10 H 3.730742 4.602202 3.745457 3.073691 3.253833 11 C 3.161817 3.745457 3.016848 3.303305 2.960071 12 C 2.526159 3.073691 3.303305 1.566889 3.424842 13 H 2.967955 3.253833 2.960071 3.424842 3.263039 14 H 3.984345 4.619327 3.526791 4.216377 3.256629 15 H 2.753094 2.927158 3.670790 2.172919 4.043410 16 H 3.451923 3.991520 4.257680 2.173466 4.251049 6 7 8 9 10 6 H 0.000000 7 H 3.746895 0.000000 8 H 4.215268 1.752690 0.000000 9 C 3.984345 2.753094 3.451923 0.000000 10 H 4.619327 2.927158 3.991520 1.076155 0.000000 11 C 3.526791 3.670790 4.257680 1.316385 2.073751 12 C 4.216377 2.172919 2.173466 1.507433 2.207111 13 H 3.256629 4.043410 4.251049 2.090818 3.040664 14 H 3.882662 4.410855 5.226480 2.093714 2.420632 15 H 4.410855 3.055617 2.493213 2.141783 3.042665 16 H 5.226480 2.493213 2.461288 2.143326 2.426291 11 12 13 14 15 11 C 0.000000 12 C 2.490660 0.000000 13 H 1.072419 2.739356 0.000000 14 H 1.073938 3.476263 1.822224 0.000000 15 H 2.687387 1.083893 2.544421 3.746895 0.000000 16 H 3.326532 1.084541 3.706555 4.215268 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936924 3.2745001 2.1924807 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 226.2204021065 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 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=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) = -231.684127568 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= 4.94D-02 4.07D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.06D-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 -0.002003458 -0.000449330 -0.000253375 2 1 -0.000095186 -0.000195254 -0.000016799 3 6 -0.006944000 -0.000690317 -0.000173460 4 6 0.000508843 0.001211851 -0.001128576 5 1 -0.000666948 0.000094877 -0.000017586 6 1 -0.000822822 -0.000276806 -0.000026864 7 1 0.000172745 0.000259643 -0.000072765 8 1 0.000059608 0.000045331 -0.000300548 9 6 0.002003458 -0.000449328 0.000253375 10 1 0.000095187 -0.000195253 0.000016799 11 6 0.006944001 -0.000690312 0.000173460 12 6 -0.000508844 0.001211851 0.001128576 13 1 0.000666948 0.000094878 0.000017586 14 1 0.000822822 -0.000276805 0.000026864 15 1 -0.000172745 0.000259643 0.000072765 16 1 -0.000059608 0.000045331 0.000300548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944001 RMS 0.001547328 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 = 0.006985619 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96966 # 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 -1.474282 0.015794 0.286985 2 1 0 -1.933086 -0.089365 1.254810 3 6 0 -1.500213 1.179986 -0.326779 4 6 0 -0.744727 -1.193300 -0.241245 5 1 0 -1.039448 1.324374 -1.284582 6 1 0 -1.978330 2.039517 0.104316 7 1 0 -0.760518 -1.200262 -1.325056 8 1 0 -1.222691 -2.103816 0.103707 9 6 0 1.474282 0.015795 -0.286985 10 1 0 1.933086 -0.089364 -1.254810 11 6 0 1.500212 1.179988 0.326779 12 6 0 0.744728 -1.193299 0.241245 13 1 0 1.039447 1.324374 1.284582 14 1 0 1.978328 2.039519 -0.104316 15 1 0 0.760519 -1.200262 1.325056 16 1 0 1.222693 -2.103815 -0.103707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 C 1.507709 2.206592 2.492100 0.000000 5 H 2.090761 3.040683 1.072631 2.741184 0.000000 6 H 2.093535 2.420294 1.073887 3.477398 1.822626 7 H 2.141712 3.043800 2.685012 1.083948 2.540320 8 H 2.142344 2.426461 3.323507 1.084657 3.703162 9 C 3.003910 3.741437 3.194456 2.527451 3.004400 10 H 3.741437 4.609282 3.776246 3.068660 3.291732 11 C 3.194456 3.776246 3.070779 3.315855 3.011180 12 C 2.527451 3.068660 3.315855 1.565655 3.442399 13 H 3.004400 3.291732 3.011180 3.442399 3.304906 14 H 4.021082 4.656021 3.590060 4.229054 3.318349 15 H 2.747857 2.914538 3.674921 2.172352 4.052638 16 H 3.452399 3.982778 4.271690 2.172256 4.273667 6 7 8 9 10 6 H 0.000000 7 H 3.744642 0.000000 8 H 4.211675 1.752535 0.000000 9 C 4.021082 2.747857 3.452399 0.000000 10 H 4.656021 2.914538 3.982778 1.076218 0.000000 11 C 3.590060 3.674921 4.271690 1.316329 2.073658 12 C 4.229054 2.172352 2.172256 1.507709 2.206592 13 H 3.318349 4.052638 4.273667 2.090761 3.040683 14 H 3.962155 4.414484 5.239945 2.093535 2.420294 15 H 4.414484 3.055593 2.498245 2.141712 3.043800 16 H 5.239945 2.498245 2.454165 2.142344 2.426461 11 12 13 14 15 11 C 0.000000 12 C 2.492100 0.000000 13 H 1.072631 2.741184 0.000000 14 H 1.073887 3.477398 1.822626 0.000000 15 H 2.685012 1.083948 2.540320 3.744642 0.000000 16 H 3.323507 1.084657 3.703162 4.211675 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156039 3.2130997 2.1705606 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 225.7485915650 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 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=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) = -231.685157757 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= 4.93D-02 4.07D-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= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707631 -0.000402354 -0.000267814 2 1 -0.000053031 -0.000171219 -0.000012575 3 6 -0.006057153 -0.000668353 -0.000078131 4 6 0.000472370 0.001115037 -0.001130739 5 1 -0.000612028 0.000076728 -0.000014809 6 1 -0.000696828 -0.000247884 0.000000093 7 1 0.000169035 0.000248473 -0.000063220 8 1 0.000057226 0.000049568 -0.000296494 9 6 0.001707631 -0.000402352 0.000267814 10 1 0.000053031 -0.000171219 0.000012575 11 6 0.006057154 -0.000668348 0.000078131 12 6 -0.000472372 0.001115036 0.001130739 13 1 0.000612028 0.000076728 0.000014809 14 1 0.000696828 -0.000247883 -0.000000093 15 1 -0.000169035 0.000248473 0.000063220 16 1 -0.000057226 0.000049568 0.000296494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057154 RMS 0.001356842 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 = 0.007808369 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28396 # 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 -1.481731 0.013414 0.285971 2 1 0 -1.935619 -0.098791 1.255395 3 6 0 -1.527446 1.177201 -0.327300 4 6 0 -0.742423 -1.188084 -0.246568 5 1 0 -1.071913 1.328631 -1.286739 6 1 0 -2.016775 2.029233 0.105979 7 1 0 -0.750933 -1.186513 -1.330533 8 1 0 -1.220429 -2.102711 0.087629 9 6 0 1.481731 0.013415 -0.285971 10 1 0 1.935619 -0.098789 -1.255395 11 6 0 1.527445 1.177202 0.327300 12 6 0 0.742424 -1.188083 0.246568 13 1 0 1.071912 1.328632 1.286739 14 1 0 2.016773 2.029234 -0.105979 15 1 0 0.750933 -1.186512 1.330533 16 1 0 1.220431 -2.102710 -0.087630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073567 0.000000 4 C 1.507903 2.205939 2.493461 0.000000 5 H 2.090733 3.040718 1.072831 2.743059 0.000000 6 H 2.093369 2.419964 1.073840 3.478418 1.822984 7 H 2.141723 3.045266 2.682646 1.084000 2.535921 8 H 2.141402 2.427111 3.320278 1.084768 3.699332 9 C 3.018150 3.750557 3.226647 2.528243 3.041781 10 H 3.750557 4.614168 3.805565 3.062058 3.329228 11 C 3.226647 3.805565 3.124236 3.328092 3.063448 12 C 2.528243 3.062058 3.328092 1.564593 3.460737 13 H 3.041781 3.329228 3.063448 3.460737 3.349445 14 H 4.056685 4.690760 3.651908 4.240762 3.380092 15 H 2.741483 2.899370 3.677847 2.171949 4.061875 16 H 3.452425 3.972412 4.285567 2.171312 4.297303 6 7 8 9 10 6 H 0.000000 7 H 3.742585 0.000000 8 H 4.208024 1.752436 0.000000 9 C 4.056685 2.741483 3.452425 0.000000 10 H 4.690760 2.899370 3.972412 1.076284 0.000000 11 C 3.651908 3.677847 4.285567 1.316279 2.073567 12 C 4.240762 2.171949 2.171312 1.507903 2.205939 13 H 3.380092 4.061875 4.297303 2.090733 3.040718 14 H 4.039113 4.415967 5.252613 2.093369 2.419964 15 H 4.415967 3.055630 2.504097 2.141723 3.045266 16 H 5.252613 2.504097 2.447144 2.141402 2.427111 11 12 13 14 15 11 C 0.000000 12 C 2.493461 0.000000 13 H 1.072831 2.743059 0.000000 14 H 1.073840 3.478418 1.822984 0.000000 15 H 2.682646 1.084000 2.535921 3.742585 0.000000 16 H 3.320278 1.084768 3.699332 4.208024 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): 4.7387635 3.1540107 2.1494324 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 225.3001475399 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 -0.000002 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=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) = -231.686063059 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= 4.91D-02 4.07D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.80D-09. 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 -0.001439882 -0.000348179 -0.000274472 2 1 -0.000019023 -0.000147442 -0.000011451 3 6 -0.005276590 -0.000645658 -0.000015458 4 6 0.000438009 0.001015751 -0.001100041 5 1 -0.000559352 0.000059664 -0.000010319 6 1 -0.000590344 -0.000222444 0.000017966 7 1 0.000161314 0.000233861 -0.000050562 8 1 0.000055828 0.000054444 -0.000285890 9 6 0.001439882 -0.000348178 0.000274472 10 1 0.000019023 -0.000147442 0.000011451 11 6 0.005276590 -0.000645653 0.000015458 12 6 -0.000438009 0.001015751 0.001100041 13 1 0.000559352 0.000059664 0.000010319 14 1 0.000590344 -0.000222444 -0.000017966 15 1 -0.000161314 0.000233861 0.000050562 16 1 -0.000055828 0.000054444 0.000285890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276590 RMS 0.001187981 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 = 0.009076848 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59828 # 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 -1.488842 0.010989 0.284817 2 1 0 -1.936646 -0.108124 1.256320 3 6 0 -1.554488 1.174205 -0.327619 4 6 0 -0.739987 -1.182660 -0.252356 5 1 0 -1.105476 1.332580 -1.289217 6 1 0 -2.054037 2.018725 0.108590 7 1 0 -0.740592 -1.171913 -1.336350 8 1 0 -1.218132 -2.101462 0.070329 9 6 0 1.488842 0.010990 -0.284817 10 1 0 1.936646 -0.108122 -1.256320 11 6 0 1.554487 1.174206 0.327619 12 6 0 0.739988 -1.182659 0.252356 13 1 0 1.105475 1.332581 1.289217 14 1 0 2.054035 2.018727 -0.108590 15 1 0 0.740593 -1.171913 1.336350 16 1 0 1.218133 -2.101461 -0.070329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073469 0.000000 4 C 1.508024 2.205158 2.494772 0.000000 5 H 2.090731 3.040761 1.073017 2.745013 0.000000 6 H 2.093205 2.419618 1.073798 3.479350 1.823301 7 H 2.141802 3.046987 2.680342 1.084047 2.531373 8 H 2.140500 2.428216 3.316850 1.084872 3.695092 9 C 3.031680 3.758092 3.258336 2.528543 3.079920 10 H 3.758092 4.616898 3.833388 3.054003 3.366187 11 C 3.258336 3.833388 3.177273 3.340030 3.116833 12 C 2.528543 3.054003 3.340030 1.563669 3.479744 13 H 3.079920 3.366187 3.116833 3.479744 3.396562 14 H 4.091180 4.723559 3.712497 4.251600 3.441975 15 H 2.734110 2.881954 3.679736 2.171686 4.071125 16 H 3.451998 3.960558 4.299257 2.170614 4.321746 6 7 8 9 10 6 H 0.000000 7 H 3.740743 0.000000 8 H 4.204301 1.752384 0.000000 9 C 4.091180 2.734110 3.451998 0.000000 10 H 4.723559 2.881954 3.960558 1.076353 0.000000 11 C 3.712497 3.679736 4.299257 1.316229 2.073469 12 C 4.251600 2.171686 2.170614 1.508024 2.205158 13 H 3.441975 4.071125 4.321746 2.090731 3.040761 14 H 4.113808 4.415599 5.264508 2.093205 2.419618 15 H 4.415599 3.055688 2.510671 2.141802 3.046987 16 H 5.264508 2.510671 2.440322 2.140500 2.428216 11 12 13 14 15 11 C 0.000000 12 C 2.494772 0.000000 13 H 1.073017 2.745013 0.000000 14 H 1.073798 3.479350 1.823301 0.000000 15 H 2.680342 1.084047 2.531373 3.740743 0.000000 16 H 3.316850 1.084872 3.695092 4.204301 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): 4.7631580 3.0971421 2.1290689 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 224.8744580528 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 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=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) = -231.686857336 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= 4.89D-02 4.08D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.33D-09. 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 -0.001207153 -0.000288415 -0.000273440 2 1 0.000006535 -0.000124074 -0.000012804 3 6 -0.004588394 -0.000622846 0.000019493 4 6 0.000401548 0.000916848 -0.001037599 5 1 -0.000508391 0.000043476 -0.000004713 6 1 -0.000500194 -0.000200106 0.000027793 7 1 0.000149572 0.000215911 -0.000035997 8 1 0.000055052 0.000059203 -0.000268645 9 6 0.001207153 -0.000288413 0.000273440 10 1 -0.000006535 -0.000124074 0.000012804 11 6 0.004588395 -0.000622842 -0.000019493 12 6 -0.000401549 0.000916847 0.001037599 13 1 0.000508391 0.000043476 0.000004713 14 1 0.000500194 -0.000200105 -0.000027793 15 1 -0.000149572 0.000215910 0.000035997 16 1 -0.000055052 0.000059203 0.000268645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588395 RMS 0.001037852 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 = 0.010815245 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91259 # 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 -1.495617 0.008574 0.283544 2 1 0 -1.936309 -0.117219 1.257533 3 6 0 -1.581374 1.170978 -0.327834 4 6 0 -0.737444 -1.177051 -0.258470 5 1 0 -1.140025 1.336116 -1.292029 6 1 0 -2.090302 2.007993 0.111894 7 1 0 -0.729723 -1.156664 -1.342339 8 1 0 -1.215765 -2.100019 0.052164 9 6 0 1.495617 0.008575 -0.283544 10 1 0 1.936309 -0.117217 -1.257533 11 6 0 1.581373 1.170979 0.327834 12 6 0 0.737445 -1.177051 0.258470 13 1 0 1.140024 1.336116 1.292029 14 1 0 2.090300 2.007994 -0.111894 15 1 0 0.729724 -1.156663 1.342339 16 1 0 1.215767 -2.100018 -0.052164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073359 0.000000 4 C 1.508082 2.204266 2.496051 0.000000 5 H 2.090752 3.040808 1.073188 2.747057 0.000000 6 H 2.093034 2.419241 1.073761 3.480215 1.823580 7 H 2.141931 3.048873 2.678142 1.084088 2.526822 8 H 2.139631 2.429732 3.313229 1.084967 3.690476 9 C 3.044515 3.764154 3.289531 2.528418 3.118656 10 H 3.764154 4.617653 3.859777 3.044722 3.402528 11 C 3.289531 3.859777 3.229995 3.351702 3.171314 12 C 2.528418 3.044721 3.351702 1.562857 3.499277 13 H 3.118655 3.402528 3.171314 3.499277 3.446154 14 H 4.124664 4.754518 3.772058 4.261706 3.504160 15 H 2.725979 2.862755 3.680837 2.171540 4.080416 16 H 3.451154 3.947452 4.312703 2.170129 4.346727 6 7 8 9 10 6 H 0.000000 7 H 3.739120 0.000000 8 H 4.200494 1.752368 0.000000 9 C 4.124665 2.725979 3.451154 0.000000 10 H 4.754518 2.862755 3.947452 1.076423 0.000000 11 C 3.772058 3.680837 4.312703 1.316176 2.073359 12 C 4.261706 2.171540 2.170129 1.508082 2.204266 13 H 3.504160 4.080416 4.346727 2.090752 3.040808 14 H 4.186588 4.413795 5.275676 2.093034 2.419241 15 H 4.413795 3.055728 2.517816 2.141931 3.048873 16 H 5.275676 2.517816 2.433769 2.139631 2.429732 11 12 13 14 15 11 C 0.000000 12 C 2.496051 0.000000 13 H 1.073188 2.747057 0.000000 14 H 1.073761 3.480215 1.823580 0.000000 15 H 2.678142 1.084088 2.526822 3.739120 0.000000 16 H 3.313229 1.084967 3.690476 4.200494 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): 4.7888203 3.0422817 2.1093873 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 224.4695088584 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 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=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) = -231.687552046 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= 4.87D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010651 -0.000224655 -0.000264957 2 1 0.000024059 -0.000101257 -0.000015720 3 6 -0.003979495 -0.000600081 0.000031432 4 6 0.000360846 0.000820131 -0.000947003 5 1 -0.000458737 0.000028081 0.000001228 6 1 -0.000423628 -0.000180302 0.000030856 7 1 0.000134227 0.000195053 -0.000021039 8 1 0.000054305 0.000063028 -0.000245259 9 6 0.001010651 -0.000224654 0.000264957 10 1 -0.000024059 -0.000101257 0.000015720 11 6 0.003979496 -0.000600078 -0.000031432 12 6 -0.000360847 0.000820131 0.000947003 13 1 0.000458737 0.000028081 -0.000001228 14 1 0.000423628 -0.000180302 -0.000030856 15 1 -0.000134228 0.000195053 0.000021039 16 1 -0.000054306 0.000063028 0.000245259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979496 RMS 0.000903650 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 = 0.012977658 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22692 # 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 -1.502096 0.006231 0.282186 2 1 0 -1.934806 -0.125907 1.258987 3 6 0 -1.608160 1.167491 -0.328060 4 6 0 -0.734836 -1.171279 -0.264739 5 1 0 -1.175454 1.339103 -1.295210 6 1 0 -2.125786 1.997031 0.115582 7 1 0 -0.718608 -1.141005 -1.348317 8 1 0 -1.213296 -2.098336 0.033568 9 6 0 1.502096 0.006232 -0.282186 10 1 0 1.934806 -0.125905 -1.258987 11 6 0 1.608160 1.167492 0.328060 12 6 0 0.734837 -1.171278 0.264739 13 1 0 1.175453 1.339104 1.295210 14 1 0 2.125785 1.997033 -0.115581 15 1 0 0.718609 -1.141004 1.348317 16 1 0 1.213297 -2.098335 -0.033568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073232 0.000000 4 C 1.508092 2.203286 2.497308 0.000000 5 H 2.090794 3.040853 1.073343 2.749187 0.000000 6 H 2.092853 2.418825 1.073727 3.481030 1.823824 7 H 2.142089 3.050836 2.676076 1.084123 2.522392 8 H 2.138788 2.431606 3.309429 1.085056 3.685521 9 C 3.056744 3.768948 3.320290 2.527983 3.157853 10 H 3.768948 4.616718 3.884856 3.034522 3.438208 11 C 3.320290 3.884856 3.282561 3.363166 3.226912 12 C 2.527983 3.034522 3.363166 1.562141 3.519185 13 H 3.157853 3.438208 3.226912 3.519185 3.498148 14 H 4.157286 4.783796 3.830879 4.271252 3.566872 15 H 2.717410 2.842361 3.681474 2.171490 4.089822 16 H 3.449965 3.933411 4.325849 2.169815 4.371939 6 7 8 9 10 6 H 0.000000 7 H 3.737702 0.000000 8 H 4.196593 1.752371 0.000000 9 C 4.157286 2.717410 3.449965 0.000000 10 H 4.783796 2.842361 3.933411 1.076494 0.000000 11 C 3.830879 3.681474 4.325849 1.316121 2.073232 12 C 4.271252 2.171490 2.169815 1.508092 2.203286 13 H 3.566871 4.089822 4.371939 2.090794 3.040853 14 H 4.257851 4.411064 5.286184 2.092853 2.418825 15 H 4.411064 3.055721 2.525333 2.142089 3.050836 16 H 5.286184 2.525333 2.427522 2.138788 2.431606 11 12 13 14 15 11 C 0.000000 12 C 2.497308 0.000000 13 H 1.073343 2.749187 0.000000 14 H 1.073727 3.481030 1.823824 0.000000 15 H 2.676076 1.084123 2.522392 3.737702 0.000000 16 H 3.309429 1.085056 3.685521 4.196593 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): 4.8158239 2.9891313 2.0902629 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 224.0821665681 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 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) = -231.688156637 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= 4.85D-02 4.10D-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= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-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 -0.000847287 -0.000158390 -0.000249643 2 1 0.000034722 -0.000079111 -0.000019181 3 6 -0.003438006 -0.000577422 0.000025031 4 6 0.000315417 0.000726703 -0.000834275 5 1 -0.000410378 0.000013428 0.000006692 6 1 -0.000358149 -0.000162365 0.000028684 7 1 0.000116116 0.000172000 -0.000007232 8 1 0.000052940 0.000065154 -0.000216826 9 6 0.000847286 -0.000158389 0.000249643 10 1 -0.000034722 -0.000079112 0.000019181 11 6 0.003438007 -0.000577419 -0.000025031 12 6 -0.000315418 0.000726703 0.000834275 13 1 0.000410378 0.000013429 -0.000006692 14 1 0.000358149 -0.000162364 -0.000028684 15 1 -0.000116117 0.000172000 0.000007232 16 1 -0.000052940 0.000065154 0.000216826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438007 RMS 0.000782941 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 = 0.015489088 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54126 # 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 -1.508332 0.004032 0.280786 2 1 0 -1.932331 -0.133985 1.260666 3 6 0 -1.634922 1.163708 -0.328436 4 6 0 -0.732221 -1.165361 -0.270975 5 1 0 -1.211696 1.341367 -1.298839 6 1 0 -2.160705 1.985842 0.119306 7 1 0 -0.707570 -1.125201 -1.354102 8 1 0 -1.210704 -2.096369 0.015031 9 6 0 1.508332 0.004033 -0.280786 10 1 0 1.932331 -0.133984 -1.260666 11 6 0 1.634921 1.163709 0.328436 12 6 0 0.732222 -1.165361 0.270975 13 1 0 1.211695 1.341368 1.298839 14 1 0 2.160703 1.985844 -0.119306 15 1 0 0.707571 -1.125200 1.354102 16 1 0 1.210705 -2.096368 -0.015031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 C 1.508068 2.202254 2.498546 0.000000 5 H 2.090854 3.040895 1.073482 2.751379 0.000000 6 H 2.092662 2.418372 1.073697 3.481805 1.824034 7 H 2.142252 3.052794 2.674149 1.084151 2.518165 8 H 2.137965 2.433784 3.305455 1.085136 3.680256 9 C 3.068489 3.772702 3.350695 2.527382 3.197413 10 H 3.772702 4.614403 3.908753 3.023750 3.473186 11 C 3.350695 3.908752 3.335169 3.374496 3.283719 12 C 2.527382 3.023750 3.374496 1.561507 3.539325 13 H 3.197412 3.473186 3.283719 3.539325 3.552570 14 H 4.189209 4.811541 3.889269 4.280433 3.630389 15 H 2.708764 2.821404 3.682025 2.171518 4.099468 16 H 3.448529 3.918804 4.338654 2.169619 4.397069 6 7 8 9 10 6 H 0.000000 7 H 3.736458 0.000000 8 H 4.192592 1.752380 0.000000 9 C 4.189209 2.708764 3.448529 0.000000 10 H 4.811541 2.821404 3.918804 1.076563 0.000000 11 C 3.889269 3.682025 4.338654 1.316064 2.073090 12 C 4.280433 2.171518 2.169619 1.508068 2.202254 13 H 3.630389 4.099468 4.397069 2.090854 3.040895 14 H 4.327991 4.407983 5.296121 2.092662 2.418372 15 H 4.407983 3.055649 2.532994 2.142252 3.052794 16 H 5.296121 2.532994 2.421596 2.137965 2.433784 11 12 13 14 15 11 C 0.000000 12 C 2.498546 0.000000 13 H 1.073482 2.751379 0.000000 14 H 1.073697 3.481805 1.824034 0.000000 15 H 2.674149 1.084151 2.518165 3.736458 0.000000 16 H 3.305455 1.085136 3.680256 4.192592 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442668 2.9373590 2.0715529 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 223.7087033458 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 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) = -231.688679105 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= 4.83D-02 4.10D-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= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711090 -0.000090952 -0.000228559 2 1 0.000040237 -0.000057709 -0.000022367 3 6 -0.002953673 -0.000555063 0.000004982 4 6 0.000266274 0.000637175 -0.000707198 5 1 -0.000363683 -0.000000547 0.000011117 6 1 -0.000301640 -0.000145617 0.000022939 7 1 0.000096383 0.000147689 0.000004104 8 1 0.000050387 0.000065023 -0.000184934 9 6 0.000711090 -0.000090951 0.000228559 10 1 -0.000040237 -0.000057709 0.000022367 11 6 0.002953674 -0.000555060 -0.000004982 12 6 -0.000266275 0.000637174 0.000707198 13 1 0.000363683 -0.000000547 -0.000011117 14 1 0.000301640 -0.000145617 -0.000022939 15 1 -0.000096383 0.000147689 -0.000004104 16 1 -0.000050387 0.000065023 0.000184934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953674 RMS 0.000673861 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 = 0.018289034 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85559 # 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 -1.514368 0.002065 0.279402 2 1 0 -1.929010 -0.141201 1.262601 3 6 0 -1.661736 1.159582 -0.329126 4 6 0 -0.729670 -1.159322 -0.276982 5 1 0 -1.248741 1.342681 -1.303058 6 1 0 -2.195235 1.974444 0.122696 7 1 0 -0.696954 -1.109535 -1.359517 8 1 0 -1.207992 -2.094087 -0.002928 9 6 0 1.514368 0.002066 -0.279402 10 1 0 1.929010 -0.141199 -1.262601 11 6 0 1.661735 1.159583 0.329126 12 6 0 0.729671 -1.159322 0.276982 13 1 0 1.248740 1.342682 1.303058 14 1 0 2.195233 1.974446 -0.122696 15 1 0 0.696955 -1.109534 1.359517 16 1 0 1.207994 -2.094086 0.002928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 C 1.508023 2.201205 2.499757 0.000000 5 H 2.090930 3.040934 1.073608 2.753595 0.000000 6 H 2.092467 2.417894 1.073669 3.482544 1.824212 7 H 2.142399 3.054691 2.672340 1.084174 2.514163 8 H 2.137154 2.436226 3.301311 1.085211 3.674694 9 C 3.079853 3.775598 3.380821 2.526764 3.237265 10 H 3.775599 4.610961 3.931521 3.012740 3.507368 11 C 3.380821 3.931521 3.388031 3.385780 3.341918 12 C 2.526764 3.012740 3.385780 1.560946 3.559587 13 H 3.237265 3.507368 3.341918 3.559587 3.609605 14 H 4.220558 4.837808 3.947509 4.289448 3.695042 15 H 2.700416 2.800491 3.682910 2.171605 4.109549 16 H 3.446961 3.904014 4.351088 2.169487 4.421822 6 7 8 9 10 6 H 0.000000 7 H 3.735335 0.000000 8 H 4.188481 1.752381 0.000000 9 C 4.220558 2.700416 3.446961 0.000000 10 H 4.837808 2.800491 3.904014 1.076631 0.000000 11 C 3.947509 3.682910 4.351088 1.316005 2.072937 12 C 4.289448 2.171605 2.169487 1.508023 2.201205 13 H 3.695042 4.109549 4.421822 2.090930 3.040934 14 H 4.397320 4.405157 5.305586 2.092467 2.417894 15 H 4.405157 3.055508 2.540556 2.142399 3.054691 16 H 5.305586 2.540556 2.415993 2.137154 2.436226 11 12 13 14 15 11 C 0.000000 12 C 2.499757 0.000000 13 H 1.073608 2.753595 0.000000 14 H 1.073669 3.482544 1.824212 0.000000 15 H 2.672340 1.084174 2.514163 3.735335 0.000000 16 H 3.301311 1.085211 3.674694 4.188481 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742491 2.8866612 2.0531268 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 223.3454806641 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 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) = -231.689126598 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= 4.81D-02 4.11D-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 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595025 -0.000023423 -0.000203262 2 1 0.000042590 -0.000037052 -0.000024926 3 6 -0.002518298 -0.000533512 -0.000023991 4 6 0.000215485 0.000551882 -0.000574422 5 1 -0.000319351 -0.000013949 0.000014393 6 1 -0.000252436 -0.000129441 0.000015293 7 1 0.000076326 0.000123134 0.000012064 8 1 0.000046275 0.000062359 -0.000151458 9 6 0.000595025 -0.000023422 0.000203262 10 1 -0.000042590 -0.000037052 0.000024926 11 6 0.002518299 -0.000533510 0.000023991 12 6 -0.000215485 0.000551882 0.000574422 13 1 0.000319351 -0.000013948 -0.000014393 14 1 0.000252436 -0.000129441 -0.000015293 15 1 -0.000076326 0.000123134 -0.000012064 16 1 -0.000046275 0.000062359 0.000151458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518299 RMS 0.000575215 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 = 0.021395665 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16991 # 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 -1.520204 0.000434 0.278106 2 1 0 -1.924834 -0.147223 1.264892 3 6 0 -1.688668 1.155058 -0.330321 4 6 0 -0.727261 -1.153195 -0.282561 5 1 0 -1.286653 1.342744 -1.308092 6 1 0 -2.229474 1.962884 0.125368 7 1 0 -0.687112 -1.094308 -1.364407 8 1 0 -1.205199 -2.091465 -0.019769 9 6 0 1.520204 0.000436 -0.278106 10 1 0 1.924834 -0.147221 -1.264892 11 6 0 1.688667 1.155059 0.330321 12 6 0 0.727262 -1.153195 0.282561 13 1 0 1.286652 1.342745 1.308092 14 1 0 2.229472 1.962886 -0.125368 15 1 0 0.687112 -1.094308 1.364407 16 1 0 1.205200 -2.091464 0.019769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 C 1.507968 2.200176 2.500923 0.000000 5 H 2.091020 3.040973 1.073721 2.755784 0.000000 6 H 2.092272 2.417410 1.073642 3.483246 1.824361 7 H 2.142511 3.056492 2.670599 1.084191 2.510348 8 H 2.136352 2.438915 3.296983 1.085280 3.668815 9 C 3.090867 3.777689 3.410680 2.526259 3.277364 10 H 3.777689 4.606490 3.953069 3.001761 3.540553 11 C 3.410680 3.953069 3.441343 3.397112 3.401787 12 C 2.526259 3.001761 3.397112 1.560449 3.579908 13 H 3.277364 3.540553 3.401787 3.579908 3.669648 14 H 4.251362 4.862473 4.005798 4.298482 3.761190 15 H 2.692723 2.780133 3.684574 2.171733 4.120343 16 H 3.445375 3.889411 4.363134 2.169368 4.445935 6 7 8 9 10 6 H 0.000000 7 H 3.734265 0.000000 8 H 4.184250 1.752366 0.000000 9 C 4.251362 2.692723 3.445375 0.000000 10 H 4.862473 2.780133 3.889411 1.076696 0.000000 11 C 4.005798 3.684574 4.363134 1.315948 2.072779 12 C 4.298482 2.171733 2.169368 1.507968 2.200176 13 H 3.761190 4.120343 4.445935 2.091020 3.040973 14 H 4.465990 4.403194 5.314685 2.092272 2.417410 15 H 4.403194 3.055311 2.547766 2.142511 3.056492 16 H 5.314685 2.547766 2.410723 2.136352 2.438915 11 12 13 14 15 11 C 0.000000 12 C 2.500923 0.000000 13 H 1.073721 2.755784 0.000000 14 H 1.073642 3.483246 1.824361 0.000000 15 H 2.670599 1.084191 2.510348 3.734265 0.000000 16 H 3.296983 1.085280 3.668815 4.184250 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058433 2.8368234 2.0348968 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 222.9896664249 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 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) = -231.689505970 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= 4.79D-02 4.12D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000492762 0.000043534 -0.000175859 2 1 0.000043684 -0.000017077 -0.000027159 3 6 -0.002126002 -0.000513672 -0.000057253 4 6 0.000165747 0.000471114 -0.000444281 5 1 -0.000278309 -0.000026967 0.000017117 6 1 -0.000209376 -0.000113386 0.000007278 7 1 0.000057217 0.000099295 0.000016230 8 1 0.000040489 0.000057158 -0.000118279 9 6 0.000492761 0.000043535 0.000175859 10 1 -0.000043684 -0.000017077 0.000027159 11 6 0.002126002 -0.000513670 0.000057253 12 6 -0.000165748 0.000471114 0.000444281 13 1 0.000278309 -0.000026967 -0.000017117 14 1 0.000209376 -0.000113386 -0.000007278 15 1 -0.000057217 0.000099295 -0.000016230 16 1 -0.000040489 0.000057158 0.000118279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126002 RMS 0.000486480 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 = 0.025011277 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48422 # 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 -1.525779 -0.000728 0.276981 2 1 0 -1.919610 -0.151621 1.267708 3 6 0 -1.715752 1.150072 -0.332237 4 6 0 -0.725076 -1.147033 -0.287517 5 1 0 -1.325581 1.341172 -1.314252 6 1 0 -2.263404 1.951249 0.126936 7 1 0 -0.678400 -1.079855 -1.368633 8 1 0 -1.202405 -2.088490 -0.034939 9 6 0 1.525779 -0.000726 -0.276981 10 1 0 1.919610 -0.151620 -1.267708 11 6 0 1.715751 1.150073 0.332238 12 6 0 0.725077 -1.147032 0.287517 13 1 0 1.325580 1.341173 1.314252 14 1 0 2.263402 1.951251 -0.126936 15 1 0 0.678401 -1.079855 1.368633 16 1 0 1.202407 -2.088489 0.034939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 C 1.507912 2.199200 2.502025 0.000000 5 H 2.091123 3.041023 1.073827 2.757889 0.000000 6 H 2.092085 2.416944 1.073615 3.483902 1.824480 7 H 2.142572 3.058188 2.668856 1.084206 2.506626 8 H 2.135560 2.441871 3.292445 1.085348 3.662567 9 C 3.101431 3.778827 3.440190 2.525960 3.317661 10 H 3.778827 4.600863 3.973079 2.990984 3.572374 11 C 3.440190 3.973079 3.495245 3.408581 3.463689 12 C 2.525960 2.990984 3.408581 1.560002 3.600281 13 H 3.317661 3.572374 3.463689 3.600281 3.733321 14 H 4.281502 4.885150 4.064198 4.307685 3.829193 15 H 2.686006 2.760699 3.687479 2.171887 4.132213 16 H 3.443883 3.875327 4.374785 2.169218 4.469185 6 7 8 9 10 6 H 0.000000 7 H 3.733170 0.000000 8 H 4.179882 1.752332 0.000000 9 C 4.281502 2.686006 3.443883 0.000000 10 H 4.885150 2.760699 3.875327 1.076760 0.000000 11 C 4.064198 3.687479 4.374785 1.315894 2.072629 12 C 4.307685 2.171887 2.169218 1.507912 2.199200 13 H 3.829192 4.132213 4.469185 2.091123 3.041023 14 H 4.533919 4.402683 5.323513 2.092085 2.416944 15 H 4.402683 3.055083 2.554367 2.142572 3.058188 16 H 5.323513 2.554367 2.405827 2.135560 2.441871 11 12 13 14 15 11 C 0.000000 12 C 2.502025 0.000000 13 H 1.073827 2.757889 0.000000 14 H 1.073615 3.483902 1.824480 0.000000 15 H 2.668856 1.084206 2.506626 3.733170 0.000000 16 H 3.292445 1.085348 3.662567 4.179882 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390561 2.7877745 2.0168444 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 222.6398791510 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 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) = -231.689824193 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= 4.76D-02 4.12D-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= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000400275 0.000109662 -0.000148766 2 1 0.000045064 0.000002395 -0.000030224 3 6 -0.001773221 -0.000496935 -0.000090455 4 6 0.000119742 0.000395275 -0.000323813 5 1 -0.000241549 -0.000039899 0.000020716 6 1 -0.000171863 -0.000097133 0.000000155 7 1 0.000040115 0.000076966 0.000016702 8 1 0.000033195 0.000049667 -0.000087043 9 6 0.000400275 0.000109663 0.000148767 10 1 -0.000045063 0.000002394 0.000030224 11 6 0.001773222 -0.000496934 0.000090455 12 6 -0.000119742 0.000395275 0.000323813 13 1 0.000241549 -0.000039899 -0.000020716 14 1 0.000171863 -0.000097132 -0.000000155 15 1 -0.000040115 0.000076966 -0.000016702 16 1 -0.000033195 0.000049667 0.000087043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773222 RMS 0.000407763 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 = 0.029733679 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 = 8.79848 # 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 -1.530944 -0.001258 0.276118 2 1 0 -1.912936 -0.153848 1.271281 3 6 0 -1.742961 1.144558 -0.335114 4 6 0 -0.723199 -1.140916 -0.291653 5 1 0 -1.365729 1.337492 -1.321924 6 1 0 -2.296853 1.939682 0.127022 7 1 0 -0.671174 -1.066562 -1.372070 8 1 0 -1.199739 -2.085162 -0.047853 9 6 0 1.530944 -0.001257 -0.276118 10 1 0 1.912936 -0.153847 -1.271281 11 6 0 1.742960 1.144559 0.335114 12 6 0 0.723200 -1.140916 0.291653 13 1 0 1.365728 1.337493 1.321924 14 1 0 2.296852 1.939683 -0.127022 15 1 0 0.671175 -1.066561 1.372070 16 1 0 1.199740 -2.085161 0.047853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 C 1.507858 2.198304 2.503037 0.000000 5 H 2.091241 3.041093 1.073928 2.759857 0.000000 6 H 2.091912 2.416524 1.073587 3.484503 1.824574 7 H 2.142568 3.059792 2.667031 1.084222 2.502877 8 H 2.134785 2.445145 3.287658 1.085416 3.655868 9 C 3.111289 3.778628 3.469124 2.525911 3.358076 10 H 3.778628 4.593682 3.990970 2.980467 3.602263 11 C 3.469124 3.990970 3.549767 3.420260 3.528023 12 C 2.525911 2.980467 3.420260 1.559589 3.620741 13 H 3.358076 3.602263 3.528023 3.620741 3.801419 14 H 4.310661 4.905144 4.122573 4.317164 3.899349 15 H 2.680543 2.742414 3.692097 2.172046 4.145607 16 H 3.442585 3.862059 4.386027 2.169000 4.491378 6 7 8 9 10 6 H 0.000000 7 H 3.731971 0.000000 8 H 4.175357 1.752278 0.000000 9 C 4.310661 2.680543 3.442585 0.000000 10 H 4.905144 2.742414 3.862059 1.076825 0.000000 11 C 4.122573 3.692097 4.386027 1.315846 2.072499 12 C 4.317164 2.172046 2.169000 1.507858 2.198304 13 H 3.899349 4.145607 4.491378 2.091241 3.041093 14 H 4.600724 4.404184 5.332147 2.091912 2.416524 15 H 4.404184 3.054867 2.560088 2.142568 3.059792 16 H 5.332147 2.560088 2.401387 2.134785 2.445145 11 12 13 14 15 11 C 0.000000 12 C 2.503037 0.000000 13 H 1.073928 2.759857 0.000000 14 H 1.073587 3.484503 1.824574 0.000000 15 H 2.667031 1.084222 2.502877 3.731971 0.000000 16 H 3.287658 1.085416 3.655868 4.175357 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737831 2.7396298 1.9990405 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 222.2966532301 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088642 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.13D-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= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316720 0.000174971 -0.000124373 2 1 0.000047747 0.000021619 -0.000036242 3 6 -0.001458462 -0.000485016 -0.000119886 4 6 0.000079691 0.000325040 -0.000218029 5 1 -0.000210015 -0.000053171 0.000027601 6 1 -0.000139765 -0.000080575 -0.000005274 7 1 0.000025726 0.000056753 0.000014085 8 1 0.000024849 0.000040378 -0.000059011 9 6 0.000316720 0.000174971 0.000124373 10 1 -0.000047747 0.000021619 0.000036242 11 6 0.001458462 -0.000485015 0.000119886 12 6 -0.000079691 0.000325040 0.000218029 13 1 0.000210015 -0.000053171 -0.000027601 14 1 0.000139765 -0.000080575 0.000005274 15 1 -0.000025726 0.000056753 -0.000014085 16 1 -0.000024849 0.000040378 0.000059011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458462 RMS 0.000339747 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 = 0.036954957 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11269 # 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 -1.535473 -0.000969 0.275605 2 1 0 -1.904253 -0.153256 1.275859 3 6 0 -1.770179 1.138458 -0.339184 4 6 0 -0.721716 -1.134964 -0.294777 5 1 0 -1.407287 1.331171 -1.331511 6 1 0 -2.329477 1.928386 0.125276 7 1 0 -0.665785 -1.054880 -1.374608 8 1 0 -1.197371 -2.081497 -0.057899 9 6 0 1.535473 -0.000968 -0.275605 10 1 0 1.904253 -0.153255 -1.275859 11 6 0 1.770178 1.138459 0.339184 12 6 0 0.721717 -1.134964 0.294777 13 1 0 1.407286 1.331172 1.331511 14 1 0 2.329476 1.928388 -0.125276 15 1 0 0.665786 -1.054880 1.374608 16 1 0 1.197372 -2.081496 0.057899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 C 1.507806 2.197507 2.503935 0.000000 5 H 2.091376 3.041197 1.074031 2.761639 0.000000 6 H 2.091759 2.416173 1.073557 3.485033 1.824645 7 H 2.142496 3.061323 2.665055 1.084240 2.498985 8 H 2.134041 2.448817 3.282580 1.085487 3.648624 9 C 3.120023 3.776499 3.497094 2.526107 3.398436 10 H 3.776499 4.584318 4.005912 2.970183 3.629451 11 C 3.497094 4.005912 3.604762 3.432185 3.595086 12 C 2.526107 2.970183 3.432185 1.559190 3.641331 13 H 3.398436 3.629451 3.595086 3.641331 3.874727 14 H 4.338312 4.921471 4.180540 4.326965 3.971784 15 H 2.676579 2.725394 3.698883 2.172192 4.161003 16 H 3.441574 3.849885 4.396832 2.168687 4.512317 6 7 8 9 10 6 H 0.000000 7 H 3.730604 0.000000 8 H 4.170657 1.752212 0.000000 9 C 4.338312 2.676579 3.441574 0.000000 10 H 4.921471 2.725394 3.849885 1.076892 0.000000 11 C 4.180540 3.698883 4.396832 1.315806 2.072405 12 C 4.326965 2.172192 2.168687 1.507806 2.197507 13 H 3.971784 4.161003 4.512317 2.091376 3.041197 14 H 4.665686 4.408209 5.340633 2.091759 2.416173 15 H 4.408209 3.054712 2.564639 2.142496 3.061323 16 H 5.340633 2.564639 2.397541 2.134041 2.448817 11 12 13 14 15 11 C 0.000000 12 C 2.503935 0.000000 13 H 1.074031 2.761639 0.000000 14 H 1.073557 3.485033 1.824645 0.000000 15 H 2.665055 1.084240 2.498985 3.730604 0.000000 16 H 3.282580 1.085487 3.648624 4.170657 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097621 2.6927198 1.9816525 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 221.9626475459 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 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) = -231.690307220 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= 4.70D-02 4.13D-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= 1.25D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244198 0.000239060 -0.000104515 2 1 0.000052299 0.000040826 -0.000048185 3 6 -0.001181841 -0.000479341 -0.000142885 4 6 0.000046987 0.000261317 -0.000129830 5 1 -0.000184539 -0.000067239 0.000040981 6 1 -0.000113123 -0.000063902 -0.000008816 7 1 0.000014328 0.000039119 0.000009580 8 1 0.000016252 0.000030159 -0.000035066 9 6 0.000244197 0.000239061 0.000104515 10 1 -0.000052299 0.000040826 0.000048185 11 6 0.001181841 -0.000479340 0.000142885 12 6 -0.000046987 0.000261317 0.000129830 13 1 0.000184539 -0.000067239 -0.000040981 14 1 0.000113123 -0.000063902 0.000008816 15 1 -0.000014328 0.000039119 -0.000009580 16 1 -0.000016252 0.000030159 0.000035066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181841 RMS 0.000283590 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 = 0.049320054 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42682 # 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 -1.539094 0.000330 0.275508 2 1 0 -1.892972 -0.149189 1.281625 3 6 0 -1.797172 1.131742 -0.344627 4 6 0 -0.720701 -1.129328 -0.296714 5 1 0 -1.450307 1.321705 -1.343314 6 1 0 -2.360774 1.917622 0.121428 7 1 0 -0.662539 -1.045303 -1.376155 8 1 0 -1.195493 -2.077535 -0.064490 9 6 0 1.539094 0.000331 -0.275508 10 1 0 1.892972 -0.149187 -1.281625 11 6 0 1.797171 1.131744 0.344627 12 6 0 0.720702 -1.129327 0.296714 13 1 0 1.450306 1.321706 1.343314 14 1 0 2.360773 1.917623 -0.121427 15 1 0 0.662540 -1.045303 1.376154 16 1 0 1.195494 -2.077534 0.064490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 C 1.507758 2.196827 2.504700 0.000000 5 H 2.091530 3.041346 1.074140 2.763197 0.000000 6 H 2.091627 2.415906 1.073527 3.485482 1.824701 7 H 2.142355 3.062806 2.662887 1.084267 2.494871 8 H 2.133350 2.452962 3.277187 1.085565 3.640762 9 C 3.127117 3.771750 3.523569 2.526510 3.438424 10 H 3.771750 4.572049 4.016953 2.960070 3.653060 11 C 3.523569 4.016953 3.659832 3.444335 3.664880 12 C 2.526510 2.960070 3.444335 1.558781 3.662039 13 H 3.438424 3.653060 3.664880 3.662039 3.953673 14 H 4.363775 4.933013 4.237444 4.337063 4.046289 15 H 2.674316 2.709723 3.708207 2.172304 4.178799 16 H 3.440933 3.839083 4.407139 2.168263 4.531777 6 7 8 9 10 6 H 0.000000 7 H 3.729032 0.000000 8 H 4.165780 1.752143 0.000000 9 C 4.363775 2.674316 3.440933 0.000000 10 H 4.933013 2.709723 3.839083 1.076967 0.000000 11 C 4.237444 3.708207 4.407139 1.315776 2.072356 12 C 4.337063 2.172304 2.168263 1.507758 2.196827 13 H 4.046289 4.178799 4.531777 2.091530 3.041346 14 H 4.727788 4.415166 5.348977 2.091627 2.415906 15 H 4.415166 3.054675 2.567732 2.142355 3.062806 16 H 5.348977 2.567732 2.394463 2.133350 2.452962 11 12 13 14 15 11 C 0.000000 12 C 2.504700 0.000000 13 H 1.074140 2.763197 0.000000 14 H 1.073527 3.485482 1.824701 0.000000 15 H 2.662887 1.084267 2.494871 3.729032 0.000000 16 H 3.277187 1.085565 3.640762 4.165780 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): 5.0465492 2.6475801 1.9649312 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 221.6424359929 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 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) = -231.690488264 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= 4.66D-02 4.13D-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= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.000186178 0.000300236 -0.000089952 2 1 0.000058843 0.000059891 -0.000069150 3 6 -0.000944476 -0.000479991 -0.000158245 4 6 0.000022058 0.000204987 -0.000060325 5 1 -0.000165601 -0.000082228 0.000064064 6 1 -0.000091788 -0.000047803 -0.000011041 7 1 0.000005751 0.000024444 0.000005118 8 1 0.000008568 0.000020463 -0.000015836 9 6 0.000186178 0.000300236 0.000089952 10 1 -0.000058843 0.000059891 0.000069150 11 6 0.000944476 -0.000479990 0.000158245 12 6 -0.000022058 0.000204987 0.000060325 13 1 0.000165601 -0.000082228 -0.000064064 14 1 0.000091788 -0.000047803 0.000011041 15 1 -0.000005751 0.000024444 -0.000005118 16 1 -0.000008568 0.000020463 0.000015836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944476 RMS 0.000240560 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 = 0.070606454 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 = 9.74087 # 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 -1.541568 0.002776 0.275842 2 1 0 -1.878692 -0.141173 1.288590 3 6 0 -1.823606 1.124436 -0.351487 4 6 0 -0.720199 -1.124162 -0.297361 5 1 0 -1.494591 1.308777 -1.357366 6 1 0 -2.390187 1.907651 0.115374 7 1 0 -0.661617 -1.038251 -1.376668 8 1 0 -1.194267 -2.073338 -0.067214 9 6 0 1.541568 0.002778 -0.275842 10 1 0 1.878693 -0.141171 -1.288590 11 6 0 1.823605 1.124437 0.351487 12 6 0 0.720200 -1.124162 0.297361 13 1 0 1.494590 1.308778 1.357366 14 1 0 2.390186 1.907652 -0.115374 15 1 0 0.661618 -1.038251 1.376668 16 1 0 1.194268 -2.073337 0.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 C 1.507713 2.196273 2.505320 0.000000 5 H 2.091701 3.041541 1.074255 2.764505 0.000000 6 H 2.091519 2.415727 1.073499 3.485843 1.824748 7 H 2.142158 3.064249 2.660532 1.084304 2.490534 8 H 2.132735 2.457622 3.271488 1.085653 3.632271 9 C 3.132104 3.763821 3.547990 2.527063 3.477584 10 H 3.763821 4.556292 4.023299 2.950092 3.672346 11 C 3.547990 4.023299 3.714340 3.456609 3.736922 12 C 2.527063 2.950092 3.456609 1.558347 3.682745 13 H 3.477584 3.672346 3.736922 3.682745 4.037941 14 H 4.386375 4.938838 4.292461 4.347357 4.122219 15 H 2.673870 2.695493 3.720224 2.172366 4.199133 16 H 3.440722 3.829896 4.416857 2.167725 4.549515 6 7 8 9 10 6 H 0.000000 7 H 3.727262 0.000000 8 H 4.160749 1.752082 0.000000 9 C 4.386375 2.673870 3.440722 0.000000 10 H 4.938838 2.695493 3.829896 1.077048 0.000000 11 C 4.292461 3.720224 4.416857 1.315753 2.072354 12 C 4.347357 2.172366 2.167725 1.507713 2.196273 13 H 4.122219 4.199133 4.549515 2.091701 3.041541 14 H 4.785939 4.425236 5.357136 2.091519 2.415727 15 H 4.425236 3.054801 2.569145 2.142158 3.064249 16 H 5.357136 2.569145 2.392315 2.132735 2.457622 11 12 13 14 15 11 C 0.000000 12 C 2.505320 0.000000 13 H 1.074255 2.764505 0.000000 14 H 1.073499 3.485843 1.824748 0.000000 15 H 2.660532 1.084304 2.490534 3.727262 0.000000 16 H 3.271488 1.085653 3.632271 4.160749 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): 5.0835873 2.6048440 1.9491529 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 221.3415006963 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 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) = -231.690640122 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= 4.62D-02 4.14D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144958 0.000354564 -0.000080231 2 1 0.000066899 0.000077902 -0.000100329 3 6 -0.000747576 -0.000484480 -0.000166315 4 6 0.000004295 0.000156628 -0.000009211 5 1 -0.000152849 -0.000097373 0.000097874 6 1 -0.000075031 -0.000033510 -0.000013067 7 1 -0.000000546 0.000013001 0.000003077 8 1 0.000003173 0.000013268 -0.000001714 9 6 0.000144957 0.000354564 0.000080231 10 1 -0.000066899 0.000077902 0.000100329 11 6 0.000747576 -0.000484479 0.000166315 12 6 -0.000004295 0.000156628 0.000009211 13 1 0.000152850 -0.000097373 -0.000097874 14 1 0.000075031 -0.000033509 0.000013067 15 1 0.000000546 0.000013001 -0.000003077 16 1 -0.000003173 0.000013268 0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747576 RMS 0.000211086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103583515 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05487 # 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 -1.542779 0.006393 0.276544 2 1 0 -1.861383 -0.129124 1.296514 3 6 0 -1.849153 1.116616 -0.359618 4 6 0 -0.720201 -1.119572 -0.296741 5 1 0 -1.539704 1.292413 -1.373331 6 1 0 -2.417308 1.898646 0.107259 7 1 0 -0.662962 -1.033903 -1.376189 8 1 0 -1.193766 -2.068977 -0.066037 9 6 0 1.542779 0.006394 -0.276544 10 1 0 1.861383 -0.129123 -1.296514 11 6 0 1.849153 1.116617 0.359618 12 6 0 0.720202 -1.119571 0.296741 13 1 0 1.539703 1.292414 1.373331 14 1 0 2.417307 1.898648 -0.107259 15 1 0 0.662963 -1.033902 1.376189 16 1 0 1.193767 -2.068976 0.066037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 C 1.507676 2.195847 2.505798 0.000000 5 H 2.091876 3.041762 1.074373 2.765556 0.000000 6 H 2.091431 2.415623 1.073474 3.486120 1.824789 7 H 2.141919 3.065645 2.658044 1.084354 2.486047 8 H 2.132213 2.462780 3.265536 1.085752 3.623208 9 C 3.134736 3.752491 3.569971 2.527703 3.515463 10 H 3.752491 4.536825 4.024639 2.940257 3.687012 11 C 3.569971 4.024639 3.767594 3.468851 3.810297 12 C 2.527703 2.940257 3.468851 1.557877 3.703239 13 H 3.515463 3.687012 3.810297 3.703239 4.126365 14 H 4.405702 4.938585 4.344875 4.357695 4.198618 15 H 2.675206 2.682777 3.734767 2.172366 4.221770 16 H 3.440952 3.822439 4.425895 2.167083 4.565367 6 7 8 9 10 6 H 0.000000 7 H 3.725345 0.000000 8 H 4.155613 1.752036 0.000000 9 C 4.405702 2.675206 3.440952 0.000000 10 H 4.938585 2.682777 3.822439 1.077132 0.000000 11 C 4.344875 3.734767 4.425895 1.315737 2.072388 12 C 4.357695 2.172366 2.167083 1.507676 2.195847 13 H 4.198618 4.221770 4.565367 2.091876 3.041762 14 H 4.839372 4.438253 5.365034 2.091431 2.415623 15 H 4.438253 3.055104 2.568820 2.141919 3.065645 16 H 5.365034 2.568820 2.391183 2.132213 2.462780 11 12 13 14 15 11 C 0.000000 12 C 2.505798 0.000000 13 H 1.074373 2.765556 0.000000 14 H 1.073474 3.486120 1.824789 0.000000 15 H 2.658044 1.084354 2.486047 3.725345 0.000000 16 H 3.265536 1.085752 3.623208 4.155613 1.752036 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): 5.1204067 2.5650129 1.9345169 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 221.0643499504 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 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) = -231.690770398 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= 4.58D-02 4.14D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000119682 0.000397076 -0.000074183 2 1 0.000075108 0.000093144 -0.000139005 3 6 -0.000590977 -0.000488430 -0.000168442 4 6 -0.000007709 0.000116488 0.000025258 5 1 -0.000144661 -0.000110868 0.000139269 6 1 -0.000061733 -0.000022351 -0.000015884 7 1 -0.000005223 0.000004795 0.000005076 8 1 0.000000959 0.000010145 0.000007380 9 6 0.000119682 0.000397076 0.000074184 10 1 -0.000075108 0.000093144 0.000139005 11 6 0.000590978 -0.000488429 0.000168442 12 6 0.000007709 0.000116488 -0.000025258 13 1 0.000144661 -0.000110868 -0.000139269 14 1 0.000061733 -0.000022351 0.000015884 15 1 0.000005223 0.000004795 -0.000005076 16 1 -0.000000959 0.000010145 -0.000007380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590978 RMS 0.000193542 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 = 0.146733625 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36891 # 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 -1.542785 0.011074 0.277482 2 1 0 -1.841394 -0.113402 1.304964 3 6 0 -1.873634 1.108386 -0.368716 4 6 0 -0.720635 -1.115565 -0.295017 5 1 0 -1.585160 1.272979 -1.390581 6 1 0 -2.442058 1.890618 0.097448 7 1 0 -0.666267 -1.032097 -1.374847 8 1 0 -1.193943 -2.064502 -0.061368 9 6 0 1.542785 0.011076 -0.277482 10 1 0 1.841394 -0.113400 -1.304964 11 6 0 1.873633 1.108387 0.368716 12 6 0 0.720636 -1.115564 0.295017 13 1 0 1.585159 1.272980 1.390581 14 1 0 2.442056 1.890619 -0.097448 15 1 0 0.666268 -1.032097 1.374847 16 1 0 1.193945 -2.064501 0.061368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 C 1.507648 2.195534 2.506151 0.000000 5 H 2.092040 3.041984 1.074484 2.766370 0.000000 6 H 2.091360 2.415571 1.073453 3.486324 1.824824 7 H 2.141654 3.066971 2.655504 1.084414 2.481529 8 H 2.131790 2.468370 3.259396 1.085861 3.613674 9 C 3.135080 3.737954 3.589475 2.528378 3.551820 10 H 3.737954 4.513829 4.021288 2.930584 3.697384 11 C 3.589475 4.021288 3.819137 3.480910 3.884000 12 C 2.528378 2.930584 3.480910 1.557371 3.723315 13 H 3.551820 3.697384 3.884000 3.723315 4.217318 14 H 4.421789 4.932627 4.394389 4.367928 4.274592 15 H 2.678120 2.671564 3.751370 2.172306 4.246162 16 H 3.441571 3.816622 4.434211 2.166358 4.579340 6 7 8 9 10 6 H 0.000000 7 H 3.723352 0.000000 8 H 4.150420 1.752007 0.000000 9 C 4.421789 2.678120 3.441571 0.000000 10 H 4.932627 2.671564 3.816622 1.077209 0.000000 11 C 4.394389 3.751370 4.434211 1.315723 2.072440 12 C 4.367928 2.172306 2.166358 1.507648 2.195534 13 H 4.274592 4.246162 4.579340 2.092040 3.041984 14 H 4.888001 4.453728 5.372596 2.091360 2.415571 15 H 4.453728 3.055563 2.566897 2.141654 3.066971 16 H 5.372596 2.566897 2.391040 2.131790 2.468370 11 12 13 14 15 11 C 0.000000 12 C 2.506151 0.000000 13 H 1.074484 2.766370 0.000000 14 H 1.073453 3.486324 1.824824 0.000000 15 H 2.655504 1.084414 2.481529 3.723352 0.000000 16 H 3.259396 1.085861 3.613674 4.150420 1.752007 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): 5.1568573 2.5282277 1.9210542 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 220.8126616702 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 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) = -231.690885222 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= 4.54D-02 4.14D-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= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.23D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000106697 0.000424936 -0.000070847 2 1 0.000081590 0.000103991 -0.000179234 3 6 -0.000471569 -0.000488374 -0.000165989 4 6 -0.000015551 0.000084610 0.000046200 5 1 -0.000138563 -0.000120756 0.000181858 6 1 -0.000050987 -0.000014914 -0.000019619 7 1 -0.000008737 -0.000000547 0.000010706 8 1 0.000001635 0.000011055 0.000012229 9 6 0.000106697 0.000424936 0.000070847 10 1 -0.000081590 0.000103991 0.000179234 11 6 0.000471570 -0.000488374 0.000165989 12 6 0.000015551 0.000084610 -0.000046200 13 1 0.000138563 -0.000120756 -0.000181858 14 1 0.000050987 -0.000014914 0.000019619 15 1 0.000008737 -0.000000547 -0.000010707 16 1 -0.000001635 0.000011055 -0.000012229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488374 RMS 0.000184286 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 = 0.193901720 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68302 # 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 -1.541775 0.016638 0.278498 2 1 0 -1.819287 -0.094632 1.313450 3 6 0 -1.897068 1.099833 -0.378425 4 6 0 -0.721398 -1.112060 -0.292439 5 1 0 -1.630610 1.251019 -1.408410 6 1 0 -2.464690 1.883420 0.086399 7 1 0 -0.671080 -1.032414 -1.372819 8 1 0 -1.194665 -2.059932 -0.053908 9 6 0 1.541775 0.016639 -0.278498 10 1 0 1.819287 -0.094630 -1.313450 11 6 0 1.897068 1.099834 0.378425 12 6 0 0.721398 -1.112059 0.292439 13 1 0 1.630609 1.251020 1.408410 14 1 0 2.464689 1.883422 -0.086399 15 1 0 0.671080 -1.032414 1.372819 16 1 0 1.194667 -2.059931 0.053908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 C 1.507629 2.195314 2.506404 0.000000 5 H 2.092187 3.042186 1.074582 2.766984 0.000000 6 H 2.091303 2.415551 1.073436 3.486472 1.824849 7 H 2.141371 3.068201 2.652988 1.084479 2.477102 8 H 2.131459 2.474313 3.253120 1.085975 3.603764 9 C 3.133453 3.720674 3.606791 2.529052 3.586701 10 H 3.720674 4.487742 4.014014 2.921079 3.704265 11 C 3.606791 4.014014 3.868888 3.492691 3.957290 12 C 2.529052 2.921079 3.492691 1.556838 3.742856 13 H 3.586701 3.704265 3.957290 3.742856 4.309295 14 H 4.435063 4.921861 4.441196 4.377957 4.349611 15 H 2.682308 2.661746 3.769446 2.172193 4.271660 16 H 3.442484 3.812187 4.441829 2.165576 4.591618 6 7 8 9 10 6 H 0.000000 7 H 3.721350 0.000000 8 H 4.145198 1.751987 0.000000 9 C 4.435063 2.682308 3.442484 0.000000 10 H 4.921861 2.661746 3.812187 1.077274 0.000000 11 C 4.441196 3.769446 4.441829 1.315710 2.072495 12 C 4.377957 2.172193 2.165576 1.507629 2.195314 13 H 4.349611 4.271660 4.591618 2.092187 3.042186 14 H 4.932407 4.471020 5.379774 2.091303 2.415551 15 H 4.471020 3.056128 2.563659 2.141371 3.068201 16 H 5.379774 2.563659 2.391764 2.131459 2.474313 11 12 13 14 15 11 C 0.000000 12 C 2.506404 0.000000 13 H 1.074582 2.766984 0.000000 14 H 1.073436 3.486472 1.824849 0.000000 15 H 2.652988 1.084479 2.477102 3.721350 0.000000 16 H 3.253120 1.085975 3.603764 4.145198 1.751987 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): 5.1931693 2.4942403 1.9086260 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 220.5849092160 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 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) = -231.690988953 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= 4.49D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000101736 0.000439348 -0.000069806 2 1 0.000084974 0.000109928 -0.000215491 3 6 -0.000383033 -0.000483796 -0.000159894 4 6 -0.000020486 0.000060601 0.000057394 5 1 -0.000132430 -0.000126144 0.000219909 6 1 -0.000042368 -0.000010707 -0.000023616 7 1 -0.000011268 -0.000003686 0.000017967 8 1 0.000003978 0.000014457 0.000014088 9 6 0.000101735 0.000439348 0.000069806 10 1 -0.000084974 0.000109928 0.000215491 11 6 0.000383033 -0.000483796 0.000159894 12 6 0.000020486 0.000060601 -0.000057394 13 1 0.000132430 -0.000126144 -0.000219909 14 1 0.000042368 -0.000010707 0.000023617 15 1 0.000011268 -0.000003686 -0.000017967 16 1 -0.000003978 0.000014457 -0.000014087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483796 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 = 0.238464220 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 = 10.99723 # 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 -1.539986 0.022890 0.279444 2 1 0 -1.795632 -0.073476 1.321550 3 6 0 -1.919621 1.091010 -0.388436 4 6 0 -0.722381 -1.108931 -0.289261 5 1 0 -1.675890 1.227066 -1.426216 6 1 0 -2.485641 1.876832 0.074529 7 1 0 -0.676941 -1.034350 -1.370283 8 1 0 -1.195774 -2.055255 -0.044400 9 6 0 1.539986 0.022891 -0.279444 10 1 0 1.795632 -0.073475 -1.321550 11 6 0 1.919621 1.091011 0.388436 12 6 0 0.722382 -1.108930 0.289261 13 1 0 1.675889 1.227068 1.426216 14 1 0 2.485640 1.876834 -0.074529 15 1 0 0.676942 -1.034350 1.370283 16 1 0 1.195776 -2.055254 0.044400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 C 1.507621 2.195164 2.506583 0.000000 5 H 2.092316 3.042362 1.074664 2.767441 0.000000 6 H 2.091258 2.415550 1.073421 3.486576 1.824864 7 H 2.141075 3.069318 2.650553 1.084544 2.472859 8 H 2.131207 2.480543 3.246737 1.086088 3.593544 9 C 3.130269 3.701191 3.622380 2.529707 3.620357 10 H 3.701191 4.459053 4.003727 2.911731 3.708615 11 C 3.622380 4.003727 3.917054 3.504168 4.029785 12 C 2.529707 2.911731 3.504168 1.556286 3.761841 13 H 3.620357 3.708615 4.029785 3.761841 4.401226 14 H 4.446130 4.907345 4.485798 4.387744 4.423527 15 H 2.687462 2.653163 3.788455 2.172039 4.297700 16 H 3.443591 3.808815 4.448823 2.164759 4.602478 6 7 8 9 10 6 H 0.000000 7 H 3.719390 0.000000 8 H 4.139953 1.751971 0.000000 9 C 4.446130 2.687462 3.443591 0.000000 10 H 4.907345 2.653163 3.808815 1.077324 0.000000 11 C 4.485798 3.788455 4.448823 1.315700 2.072548 12 C 4.387744 2.172039 2.164759 1.507621 2.195164 13 H 4.423527 4.297700 4.602478 2.092316 3.042362 14 H 4.973515 4.489532 5.386561 2.091258 2.415550 15 H 4.489532 3.056748 2.559422 2.141075 3.069318 16 H 5.386561 2.559422 2.393198 2.131207 2.480543 11 12 13 14 15 11 C 0.000000 12 C 2.506583 0.000000 13 H 1.074664 2.767441 0.000000 14 H 1.073421 3.486576 1.824864 0.000000 15 H 2.650553 1.084544 2.472859 3.719390 0.000000 16 H 3.246737 1.086088 3.593544 4.139953 1.751971 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): 5.2298169 2.4625813 1.8970029 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 220.3775666409 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 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) = -231.691084393 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= 4.45D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000101587 0.000444022 -0.000070835 2 1 0.000084946 0.000111570 -0.000245234 3 6 -0.000317402 -0.000476170 -0.000150827 4 6 -0.000023360 0.000043370 0.000062243 5 1 -0.000125180 -0.000127386 0.000250918 6 1 -0.000035650 -0.000008692 -0.000027147 7 1 -0.000012900 -0.000005316 0.000024912 8 1 0.000006749 0.000018602 0.000014160 9 6 0.000101587 0.000444022 0.000070835 10 1 -0.000084946 0.000111570 0.000245234 11 6 0.000317402 -0.000476170 0.000150827 12 6 0.000023360 0.000043370 -0.000062243 13 1 0.000125180 -0.000127386 -0.000250918 14 1 0.000035650 -0.000008692 0.000027147 15 1 0.000012900 -0.000005316 -0.000024912 16 1 -0.000006749 0.000018602 -0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476170 RMS 0.000176444 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 = 0.277111721 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 = 11.31150 # 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 -1.537633 0.029670 0.280208 2 1 0 -1.770903 -0.050490 1.328951 3 6 0 -1.941499 1.081943 -0.398519 4 6 0 -0.723498 -1.106054 -0.285693 5 1 0 -1.720960 1.201547 -1.443557 6 1 0 -2.505362 1.870637 0.062158 7 1 0 -0.683476 -1.037452 -1.367388 8 1 0 -1.197131 -2.050450 -0.033474 9 6 0 1.537633 0.029671 -0.280208 10 1 0 1.770903 -0.050488 -1.328951 11 6 0 1.941498 1.081944 0.398519 12 6 0 0.723499 -1.106053 0.285693 13 1 0 1.720959 1.201548 1.443557 14 1 0 2.505360 1.870638 -0.062158 15 1 0 0.683477 -1.037452 1.367388 16 1 0 1.197132 -2.050449 0.033474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 C 1.507623 2.195073 2.506708 0.000000 5 H 2.092432 3.042514 1.074732 2.767778 0.000000 6 H 2.091220 2.415558 1.073407 3.486649 1.824869 7 H 2.140772 3.070315 2.648238 1.084606 2.468864 8 H 2.131018 2.487018 3.240251 1.086199 3.583046 9 C 3.125913 3.679977 3.636707 2.530339 3.653095 10 H 3.679977 4.428185 3.991244 2.902523 3.711311 11 C 3.636707 3.991244 3.963955 3.515350 4.101359 12 C 2.530339 2.902523 3.515350 1.555726 3.780304 13 H 3.653095 3.711311 4.101359 3.780304 4.492464 14 H 4.455578 4.890025 4.528768 4.397293 4.496413 15 H 2.693332 2.645666 3.807986 2.171857 4.323869 16 H 3.444810 3.806223 4.455278 2.163925 4.612197 6 7 8 9 10 6 H 0.000000 7 H 3.717506 0.000000 8 H 4.134675 1.751951 0.000000 9 C 4.455578 2.693332 3.444810 0.000000 10 H 4.890025 2.645666 3.806223 1.077358 0.000000 11 C 4.528768 3.807986 4.455278 1.315696 2.072597 12 C 4.397293 2.171857 2.163925 1.507623 2.195073 13 H 4.496413 4.323869 4.612197 2.092432 3.042514 14 H 5.012264 4.508802 5.392977 2.091220 2.415558 15 H 4.508802 3.057378 2.554460 2.140772 3.070315 16 H 5.392977 2.554460 2.395199 2.131018 2.487018 11 12 13 14 15 11 C 0.000000 12 C 2.506708 0.000000 13 H 1.074732 2.767778 0.000000 14 H 1.073407 3.486649 1.824869 0.000000 15 H 2.648238 1.084606 2.468864 3.717506 0.000000 16 H 3.240251 1.086199 3.583046 4.134675 1.751951 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): 5.2673347 2.4327534 1.8859491 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 220.1866559174 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 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) = -231.691173196 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= 4.40D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000104361 0.000442590 -0.000073583 2 1 0.000081948 0.000109959 -0.000268538 3 6 -0.000267036 -0.000467008 -0.000139333 4 6 -0.000024760 0.000031346 0.000063183 5 1 -0.000116565 -0.000125398 0.000275109 6 1 -0.000030521 -0.000007922 -0.000029837 7 1 -0.000013757 -0.000005981 0.000030564 8 1 0.000009245 0.000022414 0.000013269 9 6 0.000104361 0.000442590 0.000073583 10 1 -0.000081948 0.000109959 0.000268538 11 6 0.000267037 -0.000467008 0.000139333 12 6 0.000024760 0.000031346 -0.000063183 13 1 0.000116565 -0.000125398 -0.000275109 14 1 0.000030521 -0.000007922 0.000029837 15 1 0.000013757 -0.000005981 -0.000030564 16 1 -0.000009245 0.000022414 -0.000013269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467008 RMS 0.000173964 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 = 0.309909722 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 = 11.62579 # 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 -1.534890 0.036858 0.280710 2 1 0 -1.745456 -0.026084 1.335438 3 6 0 -1.962888 1.072640 -0.408519 4 6 0 -0.724687 -1.103325 -0.281890 5 1 0 -1.765828 1.174765 -1.460139 6 1 0 -2.524229 1.864653 0.049504 7 1 0 -0.690410 -1.041371 -1.364241 8 1 0 -1.198633 -2.045494 -0.021600 9 6 0 1.534890 0.036859 -0.280710 10 1 0 1.745456 -0.026083 -1.335438 11 6 0 1.962887 1.072642 0.408519 12 6 0 0.724688 -1.103324 0.281890 13 1 0 1.765827 1.174766 1.460139 14 1 0 2.524228 1.864655 -0.049504 15 1 0 0.690411 -1.041370 1.364241 16 1 0 1.198635 -2.045493 0.021600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 C 1.507636 2.195032 2.506791 0.000000 5 H 2.092539 3.042647 1.074787 2.768021 0.000000 6 H 2.091191 2.415574 1.073393 3.486699 1.824867 7 H 2.140465 3.071188 2.646063 1.084664 2.465153 8 H 2.130880 2.493709 3.233660 1.086305 3.572279 9 C 3.120696 3.657399 3.650155 2.530951 3.685190 10 H 3.657399 4.395456 3.977208 2.893444 3.713044 11 C 3.650155 3.977208 4.009895 3.526266 4.172005 12 C 2.530951 2.893444 3.526266 1.555164 3.798293 13 H 3.685190 3.713044 4.172005 3.798293 4.582642 14 H 4.463891 4.870642 4.570600 4.406626 4.568415 15 H 2.699737 2.639144 3.827756 2.171656 4.349884 16 H 3.446082 3.804188 4.461276 2.163089 4.621001 6 7 8 9 10 6 H 0.000000 7 H 3.715716 0.000000 8 H 4.129347 1.751925 0.000000 9 C 4.463891 2.699737 3.446082 0.000000 10 H 4.870642 2.639144 3.804188 1.077381 0.000000 11 C 4.570600 3.827756 4.461276 1.315699 2.072645 12 C 4.406626 2.171656 2.163089 1.507636 2.195032 13 H 4.568415 4.349884 4.621001 2.092539 3.042647 14 H 5.049428 4.528511 5.399049 2.091191 2.415574 15 H 4.528511 3.057987 2.548981 2.140465 3.071188 16 H 5.399049 2.548981 2.397657 2.130880 2.493709 11 12 13 14 15 11 C 0.000000 12 C 2.506791 0.000000 13 H 1.074787 2.768021 0.000000 14 H 1.073393 3.486699 1.824867 0.000000 15 H 2.646063 1.084664 2.465153 3.715716 0.000000 16 H 3.233660 1.086305 3.572279 4.129347 1.751925 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): 5.3062046 2.4043395 1.8752686 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 220.0086971668 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 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) = -231.691256209 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= 4.42D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000109096 0.000437379 -0.000077554 2 1 0.000076632 0.000106001 -0.000286604 3 6 -0.000225697 -0.000456956 -0.000125789 4 6 -0.000025097 0.000022932 0.000061671 5 1 -0.000106670 -0.000121043 0.000293846 6 1 -0.000026566 -0.000007773 -0.000031634 7 1 -0.000013993 -0.000006035 0.000034755 8 1 0.000011239 0.000025495 0.000011856 9 6 0.000109096 0.000437379 0.000077554 10 1 -0.000076632 0.000106000 0.000286604 11 6 0.000225697 -0.000456956 0.000125789 12 6 0.000025097 0.000022932 -0.000061671 13 1 0.000106670 -0.000121043 -0.000293847 14 1 0.000026566 -0.000007773 0.000031634 15 1 0.000013993 -0.000006034 -0.000034755 16 1 -0.000011239 0.000025495 -0.000011856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456956 RMS 0.000171452 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 = 0.338666564 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94010 # 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 -1.531885 0.044371 0.280898 2 1 0 -1.719550 -0.000551 1.340869 3 6 0 -1.983931 1.063105 -0.418335 4 6 0 -0.725905 -1.100668 -0.277960 5 1 0 -1.810512 1.146933 -1.475768 6 1 0 -2.542528 1.858748 0.036711 7 1 0 -0.697553 -1.045854 -1.360921 8 1 0 -1.200209 -2.040367 -0.009109 9 6 0 1.531885 0.044373 -0.280898 10 1 0 1.719550 -0.000550 -1.340869 11 6 0 1.983930 1.063107 0.418335 12 6 0 0.725906 -1.100668 0.277960 13 1 0 1.810512 1.146934 1.475769 14 1 0 2.542527 1.858750 -0.036711 15 1 0 0.697554 -1.045854 1.360921 16 1 0 1.200210 -2.040366 0.009109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 C 1.507661 2.195039 2.506840 0.000000 5 H 2.092642 3.042769 1.074834 2.768181 0.000000 6 H 2.091169 2.415598 1.073380 3.486729 1.824862 7 H 2.140157 3.071938 2.644040 1.084718 2.461744 8 H 2.130786 2.500601 3.226953 1.086406 3.561242 9 C 3.114851 3.633727 3.663013 2.531550 3.716850 10 H 3.633727 4.361092 3.962096 2.884491 3.714331 11 C 3.663013 3.962096 4.055112 3.536942 4.241750 12 C 2.531550 2.884491 3.536942 1.554607 3.815847 13 H 3.716850 3.714331 4.241750 3.815847 4.671551 14 H 4.471428 4.849745 4.611670 4.415768 4.639668 15 H 2.706555 2.633524 3.847573 2.171445 4.375559 16 H 3.447368 3.802556 4.466878 2.162259 4.629059 6 7 8 9 10 6 H 0.000000 7 H 3.714030 0.000000 8 H 4.123957 1.751889 0.000000 9 C 4.471428 2.706555 3.447368 0.000000 10 H 4.849745 2.633524 3.802556 1.077393 0.000000 11 C 4.611670 3.847573 4.466878 1.315709 2.072694 12 C 4.415768 2.171445 2.162259 1.507661 2.195039 13 H 4.639668 4.375559 4.629059 2.092642 3.042769 14 H 5.085585 4.548447 5.404807 2.091169 2.415598 15 H 4.548447 3.058553 2.543136 2.140157 3.071938 16 H 5.404807 2.543136 2.400488 2.130786 2.500601 11 12 13 14 15 11 C 0.000000 12 C 2.506840 0.000000 13 H 1.074834 2.768181 0.000000 14 H 1.073380 3.486729 1.824862 0.000000 15 H 2.644040 1.084718 2.461744 3.714030 0.000000 16 H 3.226953 1.086406 3.561242 4.123957 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): 5.3468210 2.3770266 1.8648142 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 219.8409763456 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 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) = -231.691333691 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= 4.45D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115372 0.000429448 -0.000082221 2 1 0.000069536 0.000100283 -0.000300703 3 6 -0.000188696 -0.000445874 -0.000110353 4 6 -0.000024641 0.000016810 0.000058441 5 1 -0.000095609 -0.000114899 0.000308537 6 1 -0.000023370 -0.000007890 -0.000032617 7 1 -0.000013744 -0.000005680 0.000037673 8 1 0.000012745 0.000027802 0.000010110 9 6 0.000115372 0.000429448 0.000082222 10 1 -0.000069536 0.000100283 0.000300703 11 6 0.000188696 -0.000445874 0.000110353 12 6 0.000024641 0.000016810 -0.000058441 13 1 0.000095609 -0.000114899 -0.000308537 14 1 0.000023370 -0.000007890 0.000032618 15 1 0.000013744 -0.000005680 -0.000037673 16 1 -0.000012745 0.000027802 -0.000010110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445874 RMS 0.000168646 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 = 0.365916938 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25441 # 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 -1.528713 0.052149 0.280734 2 1 0 -1.693381 0.025896 1.345149 3 6 0 -2.004734 1.053338 -0.427901 4 6 0 -0.727125 -1.098026 -0.273978 5 1 0 -1.855023 1.118200 -1.490318 6 1 0 -2.560470 1.852823 0.023872 7 1 0 -0.704772 -1.050719 -1.357482 8 1 0 -1.201809 -2.035054 0.003764 9 6 0 1.528713 0.052150 -0.280734 10 1 0 1.693381 0.025897 -1.345149 11 6 0 2.004734 1.053339 0.427901 12 6 0 0.727126 -1.098025 0.273978 13 1 0 1.855022 1.118202 1.490318 14 1 0 2.560468 1.852825 -0.023872 15 1 0 0.704773 -1.050719 1.357482 16 1 0 1.201811 -2.035053 -0.003764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 C 1.507697 2.195091 2.506859 0.000000 5 H 2.092742 3.042882 1.074873 2.768266 0.000000 6 H 2.091155 2.415632 1.073368 3.486744 1.824855 7 H 2.139848 3.072566 2.642173 1.084767 2.458645 8 H 2.130726 2.507683 3.220122 1.086503 3.549927 9 C 3.108554 3.609166 3.675498 2.532144 3.748230 10 H 3.609166 4.325259 3.946269 2.875667 3.715558 11 C 3.675498 3.946269 4.099784 3.547401 4.310625 12 C 2.532144 2.875667 3.547401 1.554059 3.833000 13 H 3.748230 3.715558 4.310625 3.833000 4.759057 14 H 4.478463 4.827746 4.652257 4.424742 4.710276 15 H 2.713700 2.628763 3.867309 2.171228 4.400765 16 H 3.448640 3.801213 4.472134 2.161441 4.636495 6 7 8 9 10 6 H 0.000000 7 H 3.712453 0.000000 8 H 4.118489 1.751842 0.000000 9 C 4.478463 2.713700 3.448640 0.000000 10 H 4.827746 2.628763 3.801213 1.077397 0.000000 11 C 4.652257 3.867309 4.472134 1.315727 2.072747 12 C 4.424742 2.171228 2.161441 1.507697 2.195091 13 H 4.710276 4.400765 4.636495 2.092742 3.042882 14 H 5.121161 4.568466 5.410278 2.091155 2.415632 15 H 4.568466 3.059060 2.537031 2.139848 3.072566 16 H 5.410278 2.537031 2.403632 2.130726 2.507683 11 12 13 14 15 11 C 0.000000 12 C 2.506859 0.000000 13 H 1.074873 2.768266 0.000000 14 H 1.073368 3.486744 1.824855 0.000000 15 H 2.642173 1.084767 2.458645 3.712453 0.000000 16 H 3.220122 1.086503 3.549927 4.118489 1.751842 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): 5.3895037 2.3505861 1.8544780 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 219.6814250468 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 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) = -231.691405438 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= 4.48D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000123063 0.000419030 -0.000087100 2 1 0.000061003 0.000093116 -0.000311735 3 6 -0.000152613 -0.000433190 -0.000092981 4 6 -0.000023543 0.000012015 0.000053778 5 1 -0.000083415 -0.000107265 0.000320196 6 1 -0.000020586 -0.000008077 -0.000032863 7 1 -0.000013099 -0.000005021 0.000039548 8 1 0.000013845 0.000029394 0.000008085 9 6 0.000123063 0.000419030 0.000087101 10 1 -0.000061003 0.000093116 0.000311735 11 6 0.000152614 -0.000433190 0.000092981 12 6 0.000023543 0.000012015 -0.000053778 13 1 0.000083415 -0.000107265 -0.000320196 14 1 0.000020586 -0.000008077 0.000032863 15 1 0.000013099 -0.000005021 -0.000039548 16 1 -0.000013845 0.000029393 -0.000008085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433190 RMS 0.000165392 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 = 0.394377873 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56873 # 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 -1.525456 0.060143 0.280195 2 1 0 -1.667114 0.053091 1.348211 3 6 0 -2.025380 1.043337 -0.437169 4 6 0 -0.728325 -1.095353 -0.270001 5 1 0 -1.899358 1.088686 -1.503698 6 1 0 -2.578220 1.846802 0.011054 7 1 0 -0.711969 -1.055824 -1.353968 8 1 0 -1.203399 -2.029544 0.016838 9 6 0 1.525456 0.060144 -0.280195 10 1 0 1.667114 0.053092 -1.348211 11 6 0 2.025379 1.043339 0.437169 12 6 0 0.728325 -1.095352 0.270001 13 1 0 1.899358 1.088687 1.503698 14 1 0 2.578219 1.846804 -0.011054 15 1 0 0.711969 -1.055823 1.353968 16 1 0 1.203400 -2.029543 -0.016838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 C 1.507748 2.195189 2.506849 0.000000 5 H 2.092840 3.042988 1.074906 2.768276 0.000000 6 H 2.091149 2.415679 1.073356 3.486744 1.824848 7 H 2.139540 3.073071 2.640464 1.084811 2.455857 8 H 2.130697 2.514946 3.213157 1.086594 3.538325 9 C 3.101951 3.583888 3.687783 2.532746 3.779446 10 H 3.583888 4.288095 3.930025 2.866982 3.717036 11 C 3.687783 3.930025 4.144046 3.557664 4.378651 12 C 2.532746 2.866982 3.557664 1.553522 3.849773 13 H 3.779446 3.717036 4.378651 3.849773 4.845067 14 H 4.485213 4.804983 4.692575 4.433573 4.780317 15 H 2.721110 2.624835 3.886866 2.171010 4.425405 16 H 3.449880 3.800076 4.477086 2.160640 4.643406 6 7 8 9 10 6 H 0.000000 7 H 3.710987 0.000000 8 H 4.112934 1.751783 0.000000 9 C 4.485213 2.721110 3.449880 0.000000 10 H 4.804983 2.624835 3.800076 1.077392 0.000000 11 C 4.692575 3.886866 4.477086 1.315753 2.072805 12 C 4.433573 2.171010 2.160640 1.507748 2.195189 13 H 4.780317 4.425405 4.643406 2.092840 3.042988 14 H 5.156487 4.588464 5.415486 2.091149 2.415679 15 H 4.588464 3.059496 2.530748 2.139540 3.073071 16 H 5.415486 2.530748 2.407035 2.130697 2.514946 11 12 13 14 15 11 C 0.000000 12 C 2.506849 0.000000 13 H 1.074906 2.768276 0.000000 14 H 1.073356 3.486744 1.824848 0.000000 15 H 2.640464 1.084811 2.455857 3.710987 0.000000 16 H 3.213157 1.086594 3.538325 4.112934 1.751783 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): 5.4345268 2.3248422 1.8441770 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 219.5283709819 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 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) = -231.691470860 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= 4.50D-02 4.14D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000132176 0.000405930 -0.000091771 2 1 0.000051215 0.000084634 -0.000320136 3 6 -0.000114941 -0.000418163 -0.000073508 4 6 -0.000021870 0.000007876 0.000047733 5 1 -0.000070053 -0.000098262 0.000329355 6 1 -0.000017955 -0.000008208 -0.000032392 7 1 -0.000012104 -0.000004111 0.000040528 8 1 0.000014600 0.000030303 0.000005788 9 6 0.000132176 0.000405930 0.000091771 10 1 -0.000051215 0.000084634 0.000320136 11 6 0.000114942 -0.000418163 0.000073508 12 6 0.000021870 0.000007876 -0.000047733 13 1 0.000070053 -0.000098262 -0.000329355 14 1 0.000017955 -0.000008208 0.000032392 15 1 0.000012103 -0.000004111 -0.000040528 16 1 -0.000014600 0.000030303 -0.000005788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000161592 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 = 0.427181793 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88304 # 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 -1.522187 0.068310 0.279261 2 1 0 -1.640904 0.080881 1.350007 3 6 0 -2.045940 1.033104 -0.446101 4 6 0 -0.729488 -1.092607 -0.266079 5 1 0 -1.943510 1.058495 -1.515843 6 1 0 -2.595929 1.840615 -0.001684 7 1 0 -0.719053 -1.061041 -1.350421 8 1 0 -1.204949 -2.023828 0.029953 9 6 0 1.522187 0.068311 -0.279261 10 1 0 1.640904 0.080882 -1.350007 11 6 0 2.045939 1.033105 0.446101 12 6 0 0.729489 -1.092607 0.266079 13 1 0 1.943509 1.058496 1.515843 14 1 0 2.595928 1.840617 0.001684 15 1 0 0.719054 -1.061041 1.350421 16 1 0 1.204951 -2.023827 -0.029953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 C 1.507812 2.195333 2.506811 0.000000 5 H 2.092935 3.043090 1.074935 2.768212 0.000000 6 H 2.091152 2.415741 1.073344 3.486732 1.824839 7 H 2.139234 3.073452 2.638914 1.084851 2.453384 8 H 2.130689 2.522379 3.206045 1.086679 3.526425 9 C 3.095183 3.558064 3.700026 2.533366 3.810597 10 H 3.558064 4.249746 3.913642 2.858450 3.719039 11 C 3.700026 3.913642 4.188019 3.567752 4.445849 12 C 2.533366 2.858450 3.567752 1.552999 3.866188 13 H 3.810597 3.719039 4.445849 3.866188 4.929507 14 H 4.491880 4.781777 4.732814 4.442284 4.849856 15 H 2.728731 2.621714 3.906165 2.170793 4.449398 16 H 3.451077 3.799076 4.481774 2.159856 4.649880 6 7 8 9 10 6 H 0.000000 7 H 3.709631 0.000000 8 H 4.107280 1.751710 0.000000 9 C 4.491880 2.728731 3.451077 0.000000 10 H 4.781777 2.621714 3.799076 1.077380 0.000000 11 C 4.732814 3.906165 4.481774 1.315787 2.072869 12 C 4.442284 2.170793 2.159856 1.507812 2.195333 13 H 4.849856 4.449398 4.649880 2.092935 3.043090 14 H 5.191858 4.608351 5.420461 2.091152 2.415741 15 H 4.608351 3.059853 2.524358 2.139234 3.073452 16 H 5.420461 2.524358 2.410644 2.130689 2.522379 11 12 13 14 15 11 C 0.000000 12 C 2.506811 0.000000 13 H 1.074935 2.768212 0.000000 14 H 1.073344 3.486732 1.824839 0.000000 15 H 2.638914 1.084851 2.453384 3.709631 0.000000 16 H 3.206045 1.086679 3.526425 4.107280 1.751710 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): 5.4821525 2.2996419 1.8338387 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 219.3802847435 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 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) = -231.691529043 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= 4.52D-02 4.13D-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= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000142734 0.000389795 -0.000095874 2 1 0.000040269 0.000074895 -0.000325903 3 6 -0.000073789 -0.000400035 -0.000051730 4 6 -0.000019653 0.000003925 0.000040275 5 1 -0.000055462 -0.000087919 0.000336091 6 1 -0.000015283 -0.000008176 -0.000031159 7 1 -0.000010776 -0.000002984 0.000040648 8 1 0.000015030 0.000030498 0.000003222 9 6 0.000142734 0.000389795 0.000095874 10 1 -0.000040269 0.000074895 0.000325903 11 6 0.000073790 -0.000400035 0.000051730 12 6 0.000019654 0.000003925 -0.000040275 13 1 0.000055462 -0.000087919 -0.000336091 14 1 0.000015283 -0.000008176 0.000031159 15 1 0.000010776 -0.000002984 -0.000040648 16 1 -0.000015030 0.000030498 -0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400035 RMS 0.000157202 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 = 0.468384638 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19735 # 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 -1.518988 0.076607 0.277918 2 1 0 -1.614928 0.109105 1.350505 3 6 0 -2.066489 1.022636 -0.454661 4 6 0 -0.730598 -1.089745 -0.262268 5 1 0 -1.987463 1.027741 -1.526698 6 1 0 -2.613755 1.834184 -0.014279 7 1 0 -0.725931 -1.066235 -1.346890 8 1 0 -1.206433 -2.017901 0.042939 9 6 0 1.518988 0.076608 -0.277918 10 1 0 1.614928 0.109106 -1.350505 11 6 0 2.066489 1.022638 0.454661 12 6 0 0.730599 -1.089745 0.262268 13 1 0 1.987462 1.027742 1.526698 14 1 0 2.613754 1.834186 0.014280 15 1 0 0.725931 -1.066235 1.346890 16 1 0 1.206435 -2.017900 -0.042939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.093027 3.043185 1.074958 2.768075 0.000000 6 H 2.091165 2.415821 1.073334 3.486709 1.824830 7 H 2.138932 3.073708 2.637528 1.084887 2.451230 8 H 2.130697 2.529971 3.198776 1.086758 3.514214 9 C 3.088407 3.531890 3.712393 2.534021 3.841784 10 H 3.531890 4.210395 3.897423 2.850087 3.721848 11 C 3.712393 3.897423 4.231829 3.577687 4.512242 12 C 2.534021 2.850087 3.577687 1.552493 3.882268 13 H 3.841784 3.721848 4.512242 3.882268 5.012310 14 H 4.498683 4.758482 4.773174 4.450903 4.918959 15 H 2.736504 2.619362 3.925122 2.170581 4.472667 16 H 3.452222 3.798148 4.486247 2.159091 4.656012 6 7 8 9 10 6 H 0.000000 7 H 3.708391 0.000000 8 H 4.101510 1.751621 0.000000 9 C 4.498683 2.736504 3.452222 0.000000 10 H 4.758482 2.619362 3.798148 1.077360 0.000000 11 C 4.773174 3.925122 4.486247 1.315827 2.072938 12 C 4.450903 2.170581 2.159091 1.507891 2.195522 13 H 4.918959 4.472667 4.656012 2.093027 3.043185 14 H 5.227587 4.628036 5.425239 2.091165 2.415821 15 H 4.628036 3.060123 2.517934 2.138932 3.073708 16 H 5.425239 2.517934 2.414396 2.130697 2.529971 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 1.074958 2.768075 0.000000 14 H 1.073334 3.486709 1.824830 0.000000 15 H 2.637528 1.084887 2.451230 3.708391 0.000000 16 H 3.198776 1.086758 3.514214 4.101510 1.751621 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): 5.5326623 2.2748301 1.8233896 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 219.2355513299 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\mkn112\Desktop\gaussian\chair_d_irc_ii.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 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) = -231.691578811 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= 4.54D-02 4.12D-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= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000154637 0.000370275 -0.000099103 2 1 0.000028253 0.000063969 -0.000328614 3 6 -0.000027669 -0.000378099 -0.000027486 4 6 -0.000016918 -0.000000196 0.000031416 5 1 -0.000039603 -0.000076261 0.000340041 6 1 -0.000012419 -0.000007866 -0.000029065 7 1 -0.000009129 -0.000001692 0.000039832 8 1 0.000015100 0.000029870 0.000000434 9 6 0.000154637 0.000370276 0.000099103 10 1 -0.000028253 0.000063969 0.000328614 11 6 0.000027669 -0.000378099 0.000027486 12 6 0.000016918 -0.000000196 -0.000031416 13 1 0.000039603 -0.000076261 -0.000340041 14 1 0.000012419 -0.000007866 0.000029065 15 1 0.000009129 -0.000001692 -0.000039832 16 1 -0.000015100 0.000029870 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378099 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 = 0.524238950 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51166 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94285 5 -0.01550 1.25708 6 -0.02166 1.57128 7 -0.02766 1.88546 8 -0.03324 2.19959 9 -0.03821 2.51362 10 -0.04254 2.82753 11 -0.04629 3.14143 12 -0.04954 3.45546 13 -0.05239 3.76963 14 -0.05490 4.08387 15 -0.05712 4.39815 16 -0.05907 4.71245 17 -0.06079 5.02675 18 -0.06230 5.34105 19 -0.06363 5.65536 20 -0.06481 5.96966 21 -0.06584 6.28396 22 -0.06674 6.59828 23 -0.06754 6.91259 24 -0.06823 7.22692 25 -0.06883 7.54126 26 -0.06936 7.85559 27 -0.06980 8.16991 28 -0.07018 8.48422 29 -0.07050 8.79848 30 -0.07077 9.11269 31 -0.07098 9.42682 32 -0.07117 9.74087 33 -0.07132 10.05487 34 -0.07145 10.36891 35 -0.07156 10.68302 36 -0.07167 10.99723 37 -0.07176 11.31150 38 -0.07185 11.62579 39 -0.07193 11.94010 40 -0.07201 12.25441 41 -0.07208 12.56873 42 -0.07215 12.88304 43 -0.07221 13.19735 44 -0.07226 13.51166 -------------------------------------------------------------------------- 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 -1.518988 0.076607 0.277918 2 1 0 -1.614928 0.109105 1.350505 3 6 0 -2.066489 1.022636 -0.454661 4 6 0 -0.730598 -1.089745 -0.262268 5 1 0 -1.987463 1.027741 -1.526698 6 1 0 -2.613755 1.834184 -0.014279 7 1 0 -0.725931 -1.066235 -1.346890 8 1 0 -1.206433 -2.017901 0.042939 9 6 0 1.518988 0.076608 -0.277918 10 1 0 1.614928 0.109106 -1.350505 11 6 0 2.066489 1.022638 0.454661 12 6 0 0.730599 -1.089745 0.262268 13 1 0 1.987462 1.027742 1.526698 14 1 0 2.613754 1.834186 0.014280 15 1 0 0.725931 -1.066235 1.346890 16 1 0 1.206435 -2.017900 -0.042939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.093027 3.043185 1.074958 2.768075 0.000000 6 H 2.091165 2.415821 1.073334 3.486709 1.824830 7 H 2.138932 3.073708 2.637528 1.084887 2.451230 8 H 2.130697 2.529971 3.198776 1.086758 3.514214 9 C 3.088407 3.531890 3.712393 2.534021 3.841784 10 H 3.531890 4.210395 3.897423 2.850087 3.721848 11 C 3.712393 3.897423 4.231829 3.577687 4.512242 12 C 2.534021 2.850087 3.577687 1.552493 3.882268 13 H 3.841784 3.721848 4.512242 3.882268 5.012310 14 H 4.498683 4.758482 4.773174 4.450903 4.918959 15 H 2.736504 2.619362 3.925122 2.170581 4.472667 16 H 3.452222 3.798148 4.486247 2.159091 4.656012 6 7 8 9 10 6 H 0.000000 7 H 3.708391 0.000000 8 H 4.101510 1.751621 0.000000 9 C 4.498683 2.736504 3.452222 0.000000 10 H 4.758482 2.619362 3.798148 1.077360 0.000000 11 C 4.773174 3.925122 4.486247 1.315827 2.072938 12 C 4.450903 2.170581 2.159091 1.507891 2.195522 13 H 4.918959 4.472667 4.656012 2.093027 3.043185 14 H 5.227587 4.628036 5.425239 2.091165 2.415821 15 H 4.628036 3.060123 2.517934 2.138932 3.073708 16 H 5.425239 2.517934 2.414396 2.130697 2.529971 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 1.074958 2.768075 0.000000 14 H 1.073334 3.486709 1.824830 0.000000 15 H 2.637528 1.084887 2.451230 3.708391 0.000000 16 H 3.198776 1.086758 3.514214 4.101510 1.751621 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): 5.5326623 2.2748301 1.8233896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548312 0.268844 -0.054759 -0.051179 2 H 0.398272 0.462423 -0.040426 -0.041344 0.002328 -0.002170 3 C 0.548312 -0.040426 5.185862 -0.078620 0.399826 0.396277 4 C 0.268844 -0.041344 -0.078620 5.459646 -0.002003 0.002621 5 H -0.054759 0.002328 0.399826 -0.002003 0.471516 -0.021811 6 H -0.051179 -0.002170 0.396277 0.002621 -0.021811 0.467699 7 H -0.049950 0.002264 0.001887 0.391173 0.002350 0.000054 8 H -0.048455 -0.000441 0.000915 0.387635 0.000067 -0.000063 9 C 0.001074 0.000144 0.000818 -0.091708 0.000060 0.000007 10 H 0.000144 0.000013 0.000025 -0.000211 0.000032 0.000000 11 C 0.000818 0.000025 -0.000011 0.000742 0.000002 0.000009 12 C -0.091708 -0.000211 0.000742 0.246645 -0.000006 -0.000071 13 H 0.000060 0.000032 0.000002 -0.000006 0.000000 0.000000 14 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000000 15 H -0.001501 0.001932 0.000118 -0.041275 0.000006 0.000000 16 H 0.003914 -0.000032 -0.000048 -0.044728 0.000000 0.000001 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000144 0.000818 -0.091708 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 -0.000211 3 C 0.001887 0.000915 0.000818 0.000025 -0.000011 0.000742 4 C 0.391173 0.387635 -0.091708 -0.000211 0.000742 0.246645 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 -0.000006 6 H 0.000054 -0.000063 0.000007 0.000000 0.000009 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.001932 0.000118 -0.041275 8 H -0.023300 0.504488 0.003914 -0.000032 -0.000048 -0.044728 9 C -0.001501 0.003914 5.267896 0.398272 0.548312 0.268844 10 H 0.001932 -0.000032 0.398272 0.462423 -0.040426 -0.041344 11 C 0.000118 -0.000048 0.548312 -0.040426 5.185862 -0.078620 12 C -0.041275 -0.044728 0.268844 -0.041344 -0.078620 5.459646 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.002003 14 H 0.000000 0.000001 -0.051179 -0.002170 0.396277 0.002621 15 H 0.002894 -0.000989 -0.049950 0.002264 0.001887 0.391173 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000915 0.387635 13 14 15 16 1 C 0.000060 0.000007 -0.001501 0.003914 2 H 0.000032 0.000000 0.001932 -0.000032 3 C 0.000002 0.000009 0.000118 -0.000048 4 C -0.000006 -0.000071 -0.041275 -0.044728 5 H 0.000000 0.000000 0.000006 0.000000 6 H 0.000000 0.000000 0.000000 0.000001 7 H 0.000006 0.000000 0.002894 -0.000989 8 H 0.000000 0.000001 -0.000989 -0.001539 9 C -0.054759 -0.051179 -0.049950 -0.048455 10 H 0.002328 -0.002170 0.002264 -0.000441 11 C 0.399826 0.396277 0.001887 0.000915 12 C -0.002003 0.002621 0.391173 0.387635 13 H 0.471516 -0.021811 0.002350 0.000067 14 H -0.021811 0.467699 0.000054 -0.000063 15 H 0.002350 0.000054 0.500305 -0.023300 16 H 0.000067 -0.000063 -0.023300 0.504488 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415688 4 C -0.457340 5 H 0.202393 6 H 0.208625 7 H 0.214034 8 H 0.222575 9 C -0.191790 10 H 0.217192 11 C -0.415688 12 C -0.457340 13 H 0.202393 14 H 0.208625 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 0.025401 3 C -0.004670 4 C -0.020731 9 C 0.025401 11 C -0.004670 12 C -0.020731 APT charges: 1 1 C -0.480147 2 H 0.423352 3 C -0.903150 4 C -0.914512 5 H 0.394911 6 H 0.595984 7 H 0.382131 8 H 0.501431 9 C -0.480147 10 H 0.423352 11 C -0.903150 12 C -0.914512 13 H 0.394911 14 H 0.595984 15 H 0.382131 16 H 0.501431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056795 3 C 0.087745 4 C -0.030950 9 C -0.056795 11 C 0.087745 12 C -0.030950 Electronic spatial extent (au): = 723.6986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3209 XY= 0.0000 XZ= -0.5881 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= -0.5881 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6044 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6817 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1670 YYZ= 0.0000 XYZ= 0.9342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1947 YYYY= -258.7947 ZZZZ= -99.8109 XXXY= -0.0001 XXXZ= -37.9845 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -28.6544 ZZZY= 0.0000 XXYY= -131.7687 XXZZ= -117.7533 YYZZ= -63.0228 XXYZ= 0.0000 YYXZ= -11.5241 ZZXY= 0.0000 N-N= 2.192355513299D+02 E-N=-9.767323924452D+02 KE= 2.312753298693D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 0.000 52.554 4.474 0.000 52.012 This type of calculation cannot be archived. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:12:34 2015.