Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 432. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------ chair_hf_IRC ------------ 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 H -1.30074 2.12579 0.19917 H -0.82319 1.27879 -1.31733 C -0.97721 -1.20635 -0.25673 H -0.82306 -1.27867 -1.31739 H -1.30067 -2.12583 0.19902 C 1.41242 -0.00002 -0.27758 H 1.80414 -0.00007 -1.27959 C 0.97721 -1.20635 0.25673 H 1.30068 -2.12583 -0.19902 H 0.82306 -1.27867 1.31739 C 0.97722 1.20637 0.25665 H 0.82319 1.27879 1.31733 H 1.30073 2.1258 -0.19917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412414 -0.000022 0.277578 2 1 0 -1.804139 -0.000072 1.279590 3 6 0 -0.977222 1.206366 -0.256651 4 1 0 -1.300738 2.125794 0.199167 5 1 0 -0.823194 1.278790 -1.317333 6 6 0 -0.977208 -1.206351 -0.256728 7 1 0 -0.823062 -1.278672 -1.317393 8 1 0 -1.300668 -2.125834 0.199016 9 6 0 1.412415 -0.000018 -0.277577 10 1 0 1.804142 -0.000067 -1.279589 11 6 0 0.977212 -1.206349 0.256728 12 1 0 1.300676 -2.125830 -0.199015 13 1 0 0.823063 -1.278670 1.317392 14 6 0 0.977218 1.206369 0.256651 15 1 0 0.823189 1.278793 1.317333 16 1 0 1.300731 2.125798 -0.199168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121160 0.000000 4 H 2.130191 2.437218 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389286 2.121131 2.412717 3.378713 2.706387 7 H 2.127490 3.056411 2.706354 3.757462 2.557462 8 H 2.130196 2.437209 3.378729 4.251628 3.757494 9 C 2.878864 3.573652 2.676969 3.479592 2.777479 10 H 3.573654 4.423696 3.199667 4.043054 2.922293 11 C 2.676933 3.199573 3.147152 4.036774 3.448919 12 H 3.479520 4.042895 4.036790 5.000221 4.165681 13 H 2.777321 2.922060 3.448774 4.165493 4.023995 14 C 2.676968 3.199664 2.020721 2.457179 2.392520 15 H 2.777477 2.922289 2.392520 2.545343 3.106774 16 H 3.479591 4.043052 2.457179 2.631789 2.545343 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676933 2.777324 3.479519 0.000000 10 H 3.199574 2.922064 4.042895 1.075862 0.000000 11 C 2.020741 2.392504 2.457137 1.389287 2.121132 12 H 2.457138 2.545331 2.631619 2.130196 2.437209 13 H 2.392501 3.106738 2.545326 2.127490 3.056412 14 C 3.147151 3.448775 4.036789 1.389304 2.121161 15 H 3.448918 4.023997 4.165680 2.127506 3.056429 16 H 4.036773 4.165494 5.000220 2.130191 2.437219 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074244 1.801467 0.000000 14 C 2.412718 3.378729 2.706354 0.000000 15 H 2.706388 3.757494 2.557463 1.074252 0.000000 16 H 3.378714 4.251628 3.757462 1.076002 1.801455 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): 4.5895943 4.0334802 2.4711698 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 231.7452510322 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.619322326 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. 32 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= 6.66D-16 Solved reduced A of dimension 302 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 -0.65465 -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 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438470 -0.044487 -0.049698 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438470 -0.042395 5.372914 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397061 -0.024087 0.474377 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372949 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093314 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020979 14 C -0.055772 0.000219 0.093363 -0.010548 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093314 -0.010548 7 H 0.474369 -0.024084 -0.006377 0.000397 -0.020979 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303583 0.407693 0.438494 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020979 -0.010548 0.438494 -0.042400 5.372949 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000958 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438471 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055772 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093363 -0.020979 -0.010548 4 H -0.000011 -0.010548 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020979 -0.018448 0.000460 0.000187 7 H 0.000958 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438471 -0.049698 -0.044487 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474369 0.000558 0.001850 -0.000042 14 C 0.000558 5.372914 0.397061 0.387630 15 H 0.001850 0.397061 0.474377 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471789 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433386 7 H 0.223829 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433386 12 H 0.218422 13 H 0.223829 14 C -0.433382 15 H 0.223824 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.373846 2 H 0.467423 3 C -0.980290 4 H 0.531843 5 H 0.401639 6 C -0.980223 7 H 0.401610 8 H 0.531844 9 C -0.373847 10 H 0.467423 11 C -0.980222 12 H 0.531845 13 H 0.401609 14 C -0.980290 15 H 0.401639 16 H 0.531843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093577 3 C -0.046807 6 C -0.046769 9 C 0.093576 11 C -0.046769 14 C -0.046808 Electronic spatial extent (au): = 569.9652 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= -36.8762 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= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6965 YYYY= -308.3047 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452510322D+02 E-N=-1.001830500480D+03 KE= 2.312257315239D+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 -0.000022891 -0.000002714 0.000016868 2 1 0.000004759 0.000001876 0.000000891 3 6 0.000039175 -0.000047553 0.000009146 4 1 -0.000017349 -0.000014858 -0.000003895 5 1 0.000007862 -0.000026032 0.000007788 6 6 0.000029352 0.000050514 0.000011270 7 1 0.000005635 0.000023045 0.000003910 8 1 -0.000020731 0.000015580 -0.000005301 9 6 0.000022850 -0.000002800 -0.000017290 10 1 -0.000004957 0.000001909 -0.000000397 11 6 -0.000029527 0.000051711 -0.000011418 12 1 0.000020840 0.000014996 0.000005001 13 1 -0.000005506 0.000022954 -0.000003485 14 6 -0.000039030 -0.000047559 -0.000009275 15 1 -0.000007809 -0.000025983 -0.000007910 16 1 0.000017328 -0.000015087 0.000004097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051711 RMS 0.000021350 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 0.006925 0.277578 2 1 0 -1.804137 0.002810 1.279591 3 6 0 -0.999997 1.202880 -0.259870 4 1 0 -1.300645 2.126906 0.201331 5 1 0 -0.812656 1.276390 -1.314534 6 6 0 -0.954433 -1.209836 -0.253508 7 1 0 -0.833599 -1.281072 -1.320194 8 1 0 -1.300764 -2.124722 0.196851 9 6 0 1.412415 0.006929 -0.277577 10 1 0 1.804140 0.002815 -1.279590 11 6 0 0.954437 -1.209834 0.253507 12 1 0 1.300772 -2.124718 -0.196850 13 1 0 0.833600 -1.281070 1.320193 14 6 0 0.999993 1.202883 0.259870 15 1 0 0.812651 1.276393 1.314534 16 1 0 1.300638 2.126910 -0.201333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.374499 2.111101 0.000000 4 H 2.124295 2.434734 1.075602 0.000000 5 H 2.122751 3.055245 1.073693 1.805369 0.000000 6 C 1.404388 2.131408 2.413155 3.385350 2.706880 7 H 2.132332 3.057643 2.705918 3.761315 2.557554 8 H 2.136095 2.439694 3.372238 4.251631 3.753678 9 C 2.878864 3.573653 2.692647 3.476256 2.763648 10 H 3.573655 4.423694 3.216080 4.042843 2.910470 11 C 2.661403 3.183251 3.147151 4.027649 3.429677 12 H 3.482867 4.043107 4.046038 5.000223 4.157323 13 H 2.791156 2.933881 3.468240 4.173866 4.023996 14 C 2.692645 3.216077 2.066420 2.479956 2.402051 15 H 2.763646 2.910467 2.402050 2.535471 3.090893 16 H 3.476255 4.042841 2.479956 2.632264 2.535471 6 7 8 9 10 6 C 0.000000 7 H 1.075870 0.000000 8 H 1.076933 1.797614 0.000000 9 C 2.661403 2.791160 3.482866 0.000000 10 H 3.183252 2.933885 4.043108 1.075869 0.000000 11 C 1.975057 2.382999 2.434371 1.404388 2.131409 12 H 2.434372 2.555226 2.631157 2.136094 2.439693 13 H 2.382996 3.122690 2.555221 2.132331 3.057643 14 C 3.147150 3.468241 4.046037 1.374500 2.111102 15 H 3.429676 4.023998 4.157321 2.122752 3.055246 16 H 4.027648 4.173866 5.000222 2.124295 2.434735 11 12 13 14 15 11 C 0.000000 12 H 1.076932 0.000000 13 H 1.075869 1.797613 0.000000 14 C 2.413156 3.372238 2.705919 0.000000 15 H 2.706881 3.753678 2.557555 1.073693 0.000000 16 H 3.385351 4.251631 3.761315 1.075603 1.805370 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): 4.5895029 4.0326466 2.4708411 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 231.7440836769 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.chk" B after Tr= 0.000000 0.000013 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.620547264 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. 31 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= 5.00D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082657 0.003555088 0.000368941 2 1 -0.000045001 0.000135373 -0.000013906 3 6 -0.012510860 -0.001274589 -0.002183403 4 1 -0.000076472 -0.000104922 0.000006493 5 1 0.000500314 -0.000186342 0.000504825 6 6 0.012711056 -0.002289330 0.001555831 7 1 -0.000394000 -0.000044271 0.000256613 8 1 -0.000016560 0.000208841 -0.000171043 9 6 0.000082615 0.003555009 -0.000369363 10 1 0.000044800 0.000135407 0.000014396 11 6 -0.012711230 -0.002288163 -0.001555979 12 1 0.000016667 0.000208259 0.000170745 13 1 0.000394138 -0.000044358 -0.000256189 14 6 0.012511000 -0.001274555 0.002183280 15 1 -0.000500259 -0.000186297 -0.000504948 16 1 0.000076451 -0.000105150 -0.000006292 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711230 RMS 0.003795842 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 = 0.024434227 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 0.013444 0.278083 2 1 0 -1.805783 0.005490 1.279388 3 6 0 -1.022722 1.200115 -0.263229 4 1 0 -1.303233 2.127726 0.202212 5 1 0 -0.801193 1.273353 -1.310378 6 6 0 -0.931444 -1.213614 -0.250135 7 1 0 -0.841468 -1.282718 -1.321181 8 1 0 -1.301404 -2.123277 0.194054 9 6 0 1.412424 0.013448 -0.278082 10 1 0 1.805785 0.005495 -1.279387 11 6 0 0.931448 -1.213611 0.250135 12 1 0 1.301411 -2.123273 -0.194054 13 1 0 0.841471 -1.282716 1.321181 14 6 0 1.022718 1.200119 0.263229 15 1 0 0.801188 1.273356 1.310378 16 1 0 1.303227 2.127730 -0.202213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.361277 2.102375 0.000000 4 H 2.118459 2.432438 1.075074 0.000000 5 H 2.117589 3.053452 1.072828 1.808294 0.000000 6 C 1.419868 2.142457 2.415490 3.392255 2.706674 7 H 2.136275 3.058160 2.704917 3.763653 2.556411 8 H 2.141253 2.442129 3.366260 4.251012 3.748416 9 C 2.879077 3.575281 2.708936 3.475003 2.748289 10 H 3.575282 4.426144 3.234215 4.045367 2.899096 11 C 2.645785 3.168281 3.147761 4.020029 3.409140 12 H 3.486169 4.044418 4.056019 5.001220 4.147794 13 H 2.801450 2.944346 3.485688 4.181263 4.019569 14 C 2.708935 3.234213 2.112104 2.504841 2.410031 15 H 2.748287 2.899093 2.410031 2.527166 3.071804 16 H 3.475003 4.045366 2.504841 2.637649 2.527166 6 7 8 9 10 6 C 0.000000 7 H 1.077038 0.000000 8 H 1.077804 1.792768 0.000000 9 C 2.645785 2.801451 3.486169 0.000000 10 H 3.168282 2.944348 4.044419 1.075829 0.000000 11 C 1.928896 2.370030 2.411694 1.419868 2.142457 12 H 2.411694 2.562982 2.631592 2.141253 2.442129 13 H 2.370029 3.132787 2.562981 2.136276 3.058160 14 C 3.147760 3.485688 4.056019 1.361277 2.102375 15 H 3.409139 4.019568 4.147793 2.117589 3.053452 16 H 4.020028 4.181263 5.001219 2.118459 2.432437 11 12 13 14 15 11 C 0.000000 12 H 1.077804 0.000000 13 H 1.077038 1.792768 0.000000 14 C 2.415490 3.366261 2.704918 0.000000 15 H 2.706675 3.748417 2.556412 1.072828 0.000000 16 H 3.392256 4.251012 3.763654 1.075074 1.808294 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): 4.5878142 4.0303837 2.4692489 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 231.7361854342 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.623967901 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. 30 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= 6.66D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021200 0.005625614 0.000719907 2 1 -0.000165496 0.000213642 -0.000033482 3 6 -0.022668215 -0.001891815 -0.003945920 4 1 -0.000351426 -0.000016869 -0.000008478 5 1 0.000831354 -0.000261974 0.000675952 6 6 0.022909145 -0.003796091 0.003346686 7 1 -0.000529017 -0.000127767 0.000222933 8 1 0.000089620 0.000255207 -0.000254350 9 6 0.000021111 0.005625621 -0.000719986 10 1 0.000165476 0.000213643 0.000033468 11 6 -0.022909138 -0.003796063 -0.003346586 12 1 -0.000089634 0.000255196 0.000254331 13 1 0.000529045 -0.000127760 -0.000222968 14 6 0.022668284 -0.001891742 0.003945959 15 1 -0.000831345 -0.000261984 -0.000675948 16 1 0.000351436 -0.000016858 0.000008482 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909145 RMS 0.006823680 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 = 0.000017069 at pt 18 Maximum DWI gradient std dev = 0.017224128 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 0.019023 0.278790 2 1 0 -1.808287 0.007647 1.278999 3 6 0 -1.045652 1.198170 -0.266921 4 1 0 -1.309075 2.128567 0.202059 5 1 0 -0.790911 1.270693 -1.305795 6 6 0 -0.908344 -1.217269 -0.246483 7 1 0 -0.846735 -1.284322 -1.320893 8 1 0 -1.300243 -2.121739 0.191680 9 6 0 1.412368 0.019027 -0.278789 10 1 0 1.808288 0.007652 -1.278998 11 6 0 0.908348 -1.217267 0.246483 12 1 0 1.300250 -2.121735 -0.191681 13 1 0 0.846739 -1.284320 1.320893 14 6 0 1.045648 1.198173 0.266921 15 1 0 0.790906 1.270696 1.305794 16 1 0 1.309068 2.128570 -0.202060 --------------------------------------------------------------------- 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 H 2.113464 2.430496 1.074696 0.000000 5 H 2.112769 3.051475 1.072106 1.810543 0.000000 6 C 1.434701 2.153465 2.419425 3.399469 2.706638 7 H 2.139541 3.058301 2.704291 3.765760 2.555669 8 H 2.145465 2.444311 3.361090 4.250328 3.743053 9 C 2.879240 3.577631 2.726239 3.476725 2.734199 10 H 3.577632 4.429781 3.253706 4.050896 2.889953 11 C 2.629672 3.153824 3.148973 4.014167 3.389246 12 H 3.487475 4.044770 4.065795 5.002866 4.137967 13 H 2.808601 2.952980 3.502150 4.188928 4.013662 14 C 2.726238 3.253705 2.158360 2.532697 2.419016 15 H 2.734198 2.889950 2.419016 2.522715 3.053284 16 H 3.476725 4.050895 2.532698 2.649148 2.522716 6 7 8 9 10 6 C 0.000000 7 H 1.078263 0.000000 8 H 1.078720 1.787405 0.000000 9 C 2.629672 2.808602 3.487474 0.000000 10 H 3.153825 2.952982 4.044771 1.075779 0.000000 11 C 1.882388 2.354035 2.387247 1.434701 2.153465 12 H 2.387247 2.566306 2.628598 2.145465 2.444310 13 H 2.354035 3.137976 2.566305 2.139541 3.058301 14 C 3.148973 3.502149 4.065794 1.350062 2.094952 15 H 3.389246 4.013661 4.137967 2.112769 3.051474 16 H 4.014167 4.188927 5.002866 2.113464 2.430496 11 12 13 14 15 11 C 0.000000 12 H 1.078720 0.000000 13 H 1.078263 1.787405 0.000000 14 C 2.419425 3.361090 2.704292 0.000000 15 H 2.706638 3.743054 2.555671 1.072106 0.000000 16 H 3.399469 4.250328 3.765761 1.074696 1.810542 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): 4.5845541 4.0263540 2.4664054 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 231.7147494176 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.628960201 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= 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 0.000087858 0.006008716 0.001190610 2 1 -0.000316561 0.000202669 -0.000057927 3 6 -0.029225455 -0.001598848 -0.005333753 4 1 -0.000879628 0.000032838 -0.000128569 5 1 0.000921622 -0.000297007 0.000776857 6 6 0.029382454 -0.004475388 0.004760491 7 1 -0.000354467 -0.000145066 0.000300470 8 1 0.000289101 0.000272046 -0.000265367 9 6 -0.000087932 0.006008732 -0.001190677 10 1 0.000316541 0.000202669 0.000057917 11 6 -0.029382441 -0.004475420 -0.004760453 12 1 -0.000289113 0.000272047 0.000265362 13 1 0.000354487 -0.000145060 -0.000300467 14 6 0.029225514 -0.001598753 0.005333785 15 1 -0.000921613 -0.000297017 -0.000776855 16 1 0.000879633 0.000032843 0.000128574 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382454 RMS 0.008736003 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 = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010884284 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 0.023496 0.279746 2 1 0 -1.811760 0.009035 1.278423 3 6 0 -1.068770 1.196997 -0.270967 4 1 0 -1.319461 2.129382 0.200426 5 1 0 -0.782435 1.268351 -1.301067 6 6 0 -0.885263 -1.220581 -0.242511 7 1 0 -0.848761 -1.285601 -1.319356 8 1 0 -1.296973 -2.120188 0.189757 9 6 0 1.412222 0.023500 -0.279746 10 1 0 1.811761 0.009040 -1.278422 11 6 0 0.885267 -1.220579 0.242511 12 1 0 1.296979 -2.120184 -0.189757 13 1 0 0.848764 -1.285599 1.319356 14 6 0 1.068766 1.197001 0.270967 15 1 0 0.782430 1.268353 1.301066 16 1 0 1.319454 2.129386 -0.200427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.341025 2.088994 0.000000 4 H 2.109420 2.429055 1.074429 0.000000 5 H 2.108379 3.049451 1.071534 1.812251 0.000000 6 C 1.448505 2.164161 2.424700 3.406901 2.706639 7 H 2.142044 3.058089 2.703853 3.767414 2.554878 8 H 2.148665 2.446179 3.356793 4.249643 3.737579 9 C 2.879325 3.580804 2.744539 3.482441 2.721997 10 H 3.580805 4.434790 3.274701 4.060467 2.883787 11 C 2.612960 3.139907 3.150650 4.010590 3.370257 12 H 3.486484 4.043932 4.075176 5.005678 4.128092 13 H 2.811864 2.959078 3.517009 4.197059 4.006256 14 C 2.744538 3.274700 2.205165 2.564749 2.429676 15 H 2.721995 2.883785 2.429676 2.524029 3.036429 16 H 3.482440 4.060466 2.564749 2.669186 2.524030 6 7 8 9 10 6 C 0.000000 7 H 1.079424 0.000000 8 H 1.079654 1.781811 0.000000 9 C 2.612961 2.811864 3.486483 0.000000 10 H 3.139908 2.959079 4.043932 1.075730 0.000000 11 C 1.835762 2.334633 2.360985 1.448505 2.164161 12 H 2.360985 2.564513 2.621568 2.148665 2.446179 13 H 2.334632 3.137578 2.564512 2.142044 3.058089 14 C 3.150650 3.517009 4.075176 1.341025 2.088994 15 H 3.370256 4.006255 4.128091 2.108380 3.049451 16 H 4.010590 4.197058 5.005678 2.109420 2.429054 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079424 1.781811 0.000000 14 C 2.424701 3.356794 2.703853 0.000000 15 H 2.706640 3.737580 2.554879 1.071534 0.000000 16 H 3.406901 4.249643 3.767415 1.074429 1.812251 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): 4.5804068 4.0201829 2.4624200 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 231.6824408349 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.634826152 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. 26 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= 4.16D-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 0.000266591 0.005138287 0.001613304 2 1 -0.000464016 0.000112052 -0.000086463 3 6 -0.032421925 -0.000866110 -0.006267746 4 1 -0.001561795 0.000067822 -0.000312590 5 1 0.000773532 -0.000262479 0.000795752 6 6 0.032039905 -0.004330078 0.005679417 7 1 -0.000001718 -0.000121206 0.000399716 8 1 0.000573195 0.000261680 -0.000222375 9 6 -0.000266655 0.005138297 -0.001613363 10 1 0.000464000 0.000112053 0.000086454 11 6 -0.032039890 -0.004330132 -0.005679386 12 1 -0.000573203 0.000261679 0.000222373 13 1 0.000001733 -0.000121201 -0.000399714 14 6 0.032421972 -0.000866005 0.006267775 15 1 -0.000773524 -0.000262486 -0.000795750 16 1 0.001561798 0.000067829 0.000312595 ------------------------------------------------------------------- Cartesian Forces: Max 0.032421972 RMS 0.009579823 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 = 0.007883121 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 = 1.25707 # 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 0.026844 0.280922 2 1 0 -1.816209 0.009405 1.277613 3 6 0 -1.092137 1.196484 -0.275349 4 1 0 -1.335325 2.130126 0.197117 5 1 0 -0.776348 1.266596 -1.296436 6 6 0 -0.862532 -1.223409 -0.238284 7 1 0 -0.847480 -1.286481 -1.316791 8 1 0 -1.291354 -2.118749 0.188363 9 6 0 1.411949 0.026848 -0.280921 10 1 0 1.816210 0.009410 -1.277612 11 6 0 0.862536 -1.223407 0.238284 12 1 0 1.291361 -2.118746 -0.188364 13 1 0 0.847484 -1.286479 1.316791 14 6 0 1.092133 1.196488 0.275349 15 1 0 0.776344 1.266598 1.296436 16 1 0 1.335319 2.130130 -0.197117 --------------------------------------------------------------------- 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 H 2.106345 2.428205 1.074268 0.000000 5 H 2.104526 3.047551 1.071100 1.813516 0.000000 6 C 1.461015 2.174229 2.431044 3.414572 2.706887 7 H 2.143860 3.057562 2.703623 3.768702 2.554149 8 H 2.150972 2.447647 3.353430 4.249112 3.732348 9 C 2.879248 3.584737 2.763788 3.492824 2.712359 10 H 3.584738 4.441131 3.297296 4.074854 2.881359 11 C 2.595809 3.126612 3.152846 4.009796 3.352822 12 H 3.483054 4.041670 4.084039 5.010088 4.118711 13 H 2.811206 2.962450 3.530177 4.206129 3.997997 14 C 2.763788 3.297294 2.252621 2.601990 2.442672 15 H 2.712358 2.881357 2.442671 2.532455 3.022224 16 H 3.492823 4.074854 2.601990 2.699586 2.532456 6 7 8 9 10 6 C 0.000000 7 H 1.080455 0.000000 8 H 1.080533 1.776284 0.000000 9 C 2.595809 2.811206 3.483054 0.000000 10 H 3.126612 2.962451 4.041671 1.075696 0.000000 11 C 1.789686 2.312227 2.333104 1.461015 2.174229 12 H 2.333104 2.557470 2.610046 2.150972 2.447647 13 H 2.312227 3.131878 2.557470 2.143860 3.057562 14 C 3.152845 3.530176 4.084039 1.334083 2.084498 15 H 3.352822 3.997996 4.118711 2.104526 3.047551 16 H 4.009796 4.206128 5.010088 2.106345 2.428205 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.080455 1.776284 0.000000 14 C 2.431044 3.353430 2.703624 0.000000 15 H 2.706887 3.732348 2.554150 1.071100 0.000000 16 H 3.414572 4.249112 3.768703 1.074268 1.813516 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): 4.5758658 4.0111467 2.4572244 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 231.6372690816 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.640977899 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. 26 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= 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 0.000472614 0.003720585 0.001871210 2 1 -0.000581857 -0.000025447 -0.000119009 3 6 -0.033095184 -0.000166409 -0.006698020 4 1 -0.002272165 0.000072247 -0.000512289 5 1 0.000470930 -0.000170067 0.000741221 6 6 0.031441244 -0.003581955 0.006006079 7 1 0.000372033 -0.000072750 0.000466173 8 1 0.000843022 0.000223768 -0.000153604 9 6 -0.000472667 0.003720591 -0.001871262 10 1 0.000581844 -0.000025446 0.000119002 11 6 -0.031441230 -0.003582016 -0.006006053 12 1 -0.000843028 0.000223766 0.000153604 13 1 -0.000372022 -0.000072746 -0.000466171 14 6 0.033095221 -0.000166303 0.006698046 15 1 -0.000470923 -0.000170073 -0.000741219 16 1 0.002272167 0.000072256 0.000512293 ------------------------------------------------------------------- Cartesian Forces: Max 0.033095221 RMS 0.009580657 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= -0.0033215518 Current lowest Hessian eigenvalue = 0.0004355657 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 = 0.006454150 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 0.029151 0.282257 2 1 0 -1.821618 0.008559 1.276497 3 6 0 -1.115900 1.196435 -0.280019 4 1 0 -1.357425 2.130632 0.192039 5 1 0 -0.773109 1.265696 -1.292097 6 6 0 -0.840633 -1.225633 -0.233952 7 1 0 -0.843260 -1.286885 -1.313530 8 1 0 -1.283576 -2.117508 0.187471 9 6 0 1.411544 0.029155 -0.282257 10 1 0 1.821619 0.008564 -1.276496 11 6 0 0.840636 -1.225630 0.233952 12 1 0 1.283582 -2.117505 -0.187471 13 1 0 0.843264 -1.286883 1.313530 14 6 0 1.115896 1.196438 0.280019 15 1 0 0.773105 1.265699 1.292097 16 1 0 1.357418 2.130636 -0.192040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.328951 2.081305 0.000000 4 H 2.104113 2.427904 1.074196 0.000000 5 H 2.101246 3.045889 1.070796 1.814442 0.000000 6 C 1.472037 2.183350 2.438095 3.422434 2.707573 7 H 2.145095 3.056730 2.703582 3.769685 2.553635 8 H 2.152558 2.448597 3.350953 4.248785 3.727703 9 C 2.878975 3.589355 2.783976 3.508326 2.705831 10 H 3.589356 4.448702 3.321600 4.094642 2.883269 11 C 2.578589 3.114116 3.155725 4.012197 3.337620 12 H 3.477424 4.038021 4.092466 5.016534 4.110502 13 H 2.807066 2.963298 3.541834 4.216655 3.989688 14 C 2.783975 3.321598 2.300990 2.645331 2.458594 15 H 2.705830 2.883267 2.458594 2.548998 3.011451 16 H 3.508326 4.094641 2.645331 2.741877 2.548999 6 7 8 9 10 6 C 0.000000 7 H 1.081317 0.000000 8 H 1.081313 1.771106 0.000000 9 C 2.578589 2.807067 3.477424 0.000000 10 H 3.114117 2.963298 4.038022 1.075685 0.000000 11 C 1.745165 2.287785 2.304319 1.472037 2.183350 12 H 2.304319 2.545859 2.594395 2.152558 2.448597 13 H 2.287785 3.121827 2.545858 2.145095 3.056730 14 C 3.155725 3.541833 4.092466 1.328952 2.081305 15 H 3.337620 3.989688 4.110502 2.101246 3.045889 16 H 4.012197 4.216654 5.016534 2.104113 2.427904 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081317 1.771106 0.000000 14 C 2.438095 3.350953 2.703582 0.000000 15 H 2.707573 3.727704 2.553636 1.070796 0.000000 16 H 3.422434 4.248785 3.769685 1.074196 1.814442 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): 4.5715928 3.9980649 2.4506304 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 231.5745761358 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.646985505 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. 25 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= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611821 0.002295114 0.001925307 2 1 -0.000657898 -0.000173580 -0.000153457 3 6 -0.032116239 0.000242281 -0.006662534 4 1 -0.002895927 0.000033271 -0.000685256 5 1 0.000106651 -0.000043935 0.000640008 6 6 0.028310885 -0.002515598 0.005708854 7 1 0.000643955 -0.000011496 0.000472247 8 1 0.001007929 0.000173915 -0.000091272 9 6 -0.000611864 0.002295118 -0.001925352 10 1 0.000657888 -0.000173578 0.000153450 11 6 -0.028310873 -0.002515657 -0.005708832 12 1 -0.001007932 0.000173913 0.000091273 13 1 -0.000643947 -0.000011493 -0.000472245 14 6 0.032116269 0.000242383 0.006662556 15 1 -0.000106645 -0.000043939 -0.000640005 16 1 0.002895928 0.000033281 0.000685260 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116269 RMS 0.008984094 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 = 0.005515405 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 0.030557 0.283681 2 1 0 -1.827968 0.006370 1.275005 3 6 0 -1.140319 1.196621 -0.284918 4 1 0 -1.386352 2.130613 0.185208 5 1 0 -0.773081 1.265891 -1.288183 6 6 0 -0.820215 -1.227158 -0.229751 7 1 0 -0.836857 -1.286703 -1.309986 8 1 0 -1.274271 -2.116474 0.186916 9 6 0 1.411065 0.030561 -0.283680 10 1 0 1.827969 0.006375 -1.275005 11 6 0 0.820218 -1.227156 0.229751 12 1 0 1.274278 -2.116471 -0.186916 13 1 0 0.836861 -1.286701 1.309986 14 6 0 1.140315 1.196625 0.284918 15 1 0 0.773077 1.265894 1.288183 16 1 0 1.386345 2.130617 -0.185208 --------------------------------------------------------------------- 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 H 2.102509 2.427981 1.074193 0.000000 5 H 2.098531 3.044522 1.070608 1.815138 0.000000 6 C 1.481406 2.191221 2.445448 3.430354 2.708836 7 H 2.145847 3.055572 2.703655 3.770358 2.553484 8 H 2.153559 2.448875 3.349205 4.248566 3.723910 9 C 2.878597 3.594638 2.805220 3.529252 2.702881 10 H 3.594639 4.457402 3.347789 4.120251 2.889986 11 C 2.561909 3.102746 3.159634 4.018152 3.325359 12 H 3.470195 4.033311 4.100788 5.025450 4.104247 13 H 2.800293 2.962191 3.552443 4.229165 3.982226 14 C 2.805220 3.347788 2.350746 2.695611 2.478010 15 H 2.702880 2.889984 2.478009 2.574379 3.004708 16 H 3.529251 4.120250 2.695612 2.797330 2.574379 6 7 8 9 10 6 C 0.000000 7 H 1.082002 0.000000 8 H 1.081971 1.766512 0.000000 9 C 2.561909 2.800294 3.470195 0.000000 10 H 3.102747 2.962191 4.033311 1.075694 0.000000 11 C 1.703573 2.262794 2.275875 1.481406 2.191221 12 H 2.275876 2.531144 2.575821 2.153559 2.448874 13 H 2.262794 3.108952 2.531144 2.145848 3.055572 14 C 3.159633 3.552442 4.100787 1.325260 2.079163 15 H 3.325358 3.982226 4.104246 2.098531 3.044522 16 H 4.018152 4.229165 5.025449 2.102509 2.427981 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082002 1.766512 0.000000 14 C 2.445448 3.349205 2.703656 0.000000 15 H 2.708837 3.723910 2.553485 1.070608 0.000000 16 H 3.430354 4.248566 3.770358 1.074193 1.815138 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): 4.5683067 3.9791909 2.4422566 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 231.4829532911 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.652560159 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= 8.92D-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= 6.11D-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 0.000568361 0.001138518 0.001795030 2 1 -0.000690234 -0.000302606 -0.000184297 3 6 -0.030156908 0.000322421 -0.006254166 4 1 -0.003348563 -0.000053313 -0.000804181 5 1 -0.000249927 0.000088947 0.000518579 6 6 0.023402299 -0.001378104 0.004846559 7 1 0.000755138 0.000055145 0.000416204 8 1 0.001017997 0.000128963 -0.000057630 9 6 -0.000568395 0.001138522 -0.001795069 10 1 0.000690225 -0.000302604 0.000184291 11 6 -0.023402290 -0.001378155 -0.004846541 12 1 -0.001017999 0.000128961 0.000057631 13 1 -0.000755132 0.000055147 -0.000416203 14 6 0.030156933 0.000322515 0.006254184 15 1 0.000249931 0.000088944 -0.000518577 16 1 0.003348564 -0.000053301 0.000804185 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156933 RMS 0.008013432 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 = 0.005025954 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 = 2.19958 # 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 0.031216 0.285115 2 1 0 -1.835239 0.002792 1.273099 3 6 0 -1.165700 1.196823 -0.289982 4 1 0 -1.422446 2.129679 0.176757 5 1 0 -0.776608 1.267363 -1.284791 6 6 0 -0.802111 -1.227916 -0.225998 7 1 0 -0.829320 -1.285786 -1.306625 8 1 0 -1.264478 -2.115578 0.186405 9 6 0 1.410687 0.031220 -0.285114 10 1 0 1.835240 0.002797 -1.273098 11 6 0 0.802114 -1.227914 0.225998 12 1 0 1.264485 -2.115574 -0.186405 13 1 0 0.829324 -1.285784 1.306625 14 6 0 1.165696 1.196827 0.289982 15 1 0 0.776604 1.267366 1.284791 16 1 0 1.422439 2.129683 -0.176757 --------------------------------------------------------------------- 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 H 2.101292 2.428170 1.074236 0.000000 5 H 2.096359 3.043459 1.070520 1.815714 0.000000 6 C 1.488964 2.197564 2.452682 3.438091 2.710740 7 H 2.146186 3.054059 2.703713 3.770626 2.553787 8 H 2.154029 2.448298 3.347940 4.248206 3.721119 9 C 2.878422 3.600677 2.827795 3.555770 2.704009 10 H 3.600677 4.467162 3.376072 4.151894 2.901899 11 C 2.546643 3.093007 3.165103 4.027967 3.316814 12 H 3.462308 4.028140 4.109562 5.037227 4.100826 13 H 2.792064 2.959975 3.562669 4.244108 3.976558 14 C 2.827795 3.376071 2.402451 2.753455 2.501486 15 H 2.704008 2.901897 2.501486 2.609050 3.002535 16 H 3.555769 4.151894 2.753455 2.866765 2.609051 6 7 8 9 10 6 C 0.000000 7 H 1.082517 0.000000 8 H 1.082498 1.762684 0.000000 9 C 2.546643 2.792064 3.462308 0.000000 10 H 3.093007 2.959975 4.028141 1.075716 0.000000 11 C 1.666685 2.239165 2.249516 1.488964 2.197564 12 H 2.249516 2.515444 2.556294 2.154029 2.448298 13 H 2.239165 3.095185 2.515444 2.146186 3.054059 14 C 3.165103 3.562669 4.109562 1.322647 2.077791 15 H 3.316814 3.976557 4.100826 2.096359 3.043459 16 H 4.027967 4.244108 5.037227 2.101292 2.428170 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082517 1.762684 0.000000 14 C 2.452682 3.347940 2.703713 0.000000 15 H 2.710740 3.721119 2.553787 1.070520 0.000000 16 H 3.438091 4.248206 3.770627 1.074236 1.815714 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 3.9522868 2.4315164 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 231.3416019424 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.657536568 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= 6.38D-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 0.000246019 0.000337438 0.001529557 2 1 -0.000683598 -0.000392933 -0.000204144 3 6 -0.027673192 0.000167500 -0.005583138 4 1 -0.003577603 -0.000178998 -0.000856840 5 1 -0.000557026 0.000204615 0.000395476 6 6 0.017574725 -0.000357619 0.003592635 7 1 0.000710724 0.000121517 0.000314375 8 1 0.000877273 0.000098449 -0.000060496 9 6 -0.000246046 0.000337442 -0.001529589 10 1 0.000683591 -0.000392931 0.000204139 11 6 -0.017574720 -0.000357657 -0.003592621 12 1 -0.000877274 0.000098447 0.000060497 13 1 -0.000710720 0.000121519 -0.000314374 14 6 0.027673214 0.000167585 0.005583153 15 1 0.000557029 0.000204614 -0.000395474 16 1 0.003577604 -0.000178986 0.000856843 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673214 RMS 0.006884659 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 = 0.004927087 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 = 2.51361 # 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 0.031281 0.286468 2 1 0 -1.843364 -0.002097 1.270814 3 6 0 -1.192228 1.196855 -0.295106 4 1 0 -1.465395 2.127413 0.167025 5 1 0 -0.784006 1.270186 -1.282011 6 6 0 -0.787227 -1.227877 -0.223041 7 1 0 -0.821821 -1.283955 -1.303915 8 1 0 -1.255483 -2.114705 0.185545 9 6 0 1.410731 0.031285 -0.286468 10 1 0 1.843365 -0.002092 -1.270814 11 6 0 0.787231 -1.227875 0.223041 12 1 0 1.255489 -2.114702 -0.185545 13 1 0 0.821825 -1.283953 1.303915 14 6 0 1.192224 1.196859 0.295106 15 1 0 0.784002 1.270189 1.282010 16 1 0 1.465388 2.127418 -0.167025 --------------------------------------------------------------------- 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 H 2.100244 2.428173 1.074301 0.000000 5 H 2.094707 3.042673 1.070515 1.816269 0.000000 6 C 1.494602 2.202173 2.459379 3.445292 2.713254 7 H 2.146154 3.052202 2.703575 3.770316 2.554515 8 H 2.153961 2.446738 3.346859 4.247350 3.719341 9 C 2.879046 3.607683 2.852021 3.587688 2.709770 10 H 3.607684 4.477928 3.406509 4.189279 2.919228 11 C 2.533877 3.085513 3.172704 4.041710 3.312744 12 H 3.454963 4.023304 4.119434 5.052035 4.101127 13 H 2.783764 2.957614 3.573190 4.261609 3.973579 14 C 2.852021 3.406508 2.456413 2.818736 2.529459 15 H 2.709769 2.919227 2.529458 2.652887 3.005470 16 H 3.587688 4.189278 2.818737 2.949759 2.652888 6 7 8 9 10 6 C 0.000000 7 H 1.082880 0.000000 8 H 1.082899 1.759744 0.000000 9 C 2.533877 2.783764 3.454963 0.000000 10 H 3.085513 2.957615 4.023304 1.075743 0.000000 11 C 1.636432 2.218961 2.227230 1.494602 2.202173 12 H 2.227230 2.501222 2.538245 2.153961 2.446738 13 H 2.218961 3.082588 2.501222 2.146154 3.052202 14 C 3.172704 3.573190 4.119434 1.320809 2.076914 15 H 3.312744 3.973578 4.101127 2.094707 3.042673 16 H 4.041710 4.261609 5.052035 2.100244 2.428173 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759744 0.000000 14 C 2.459379 3.346859 2.703575 0.000000 15 H 2.713254 3.719342 2.554515 1.070515 0.000000 16 H 3.445292 4.247350 3.770316 1.074301 1.816269 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): 4.5673246 3.9152297 2.4177785 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 231.1235760117 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.661868642 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= 4.44D-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 -0.000377101 -0.000129632 0.001189694 2 1 -0.000647639 -0.000436244 -0.000206832 3 6 -0.024974226 -0.000084793 -0.004760916 4 1 -0.003565835 -0.000320425 -0.000843522 5 1 -0.000792665 0.000284971 0.000281683 6 6 0.011870719 0.000422520 0.002233229 7 1 0.000566572 0.000181073 0.000195549 8 1 0.000643774 0.000082493 -0.000093326 9 6 0.000377080 -0.000129626 -0.001189720 10 1 0.000647633 -0.000436242 0.000206828 11 6 -0.011870717 0.000422497 -0.002233218 12 1 -0.000643775 0.000082491 0.000093328 13 1 -0.000566570 0.000181075 -0.000195549 14 6 0.024974245 -0.000084717 0.004760928 15 1 0.000792668 0.000284971 -0.000281681 16 1 0.003565836 -0.000320413 0.000843524 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974245 RMS 0.005808876 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 = 0.005025610 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 -1.411635 0.030912 0.287645 2 1 0 -1.852174 -0.008038 1.268299 3 6 0 -1.219763 1.196598 -0.300122 4 1 0 -1.513694 2.123547 0.156621 5 1 0 -0.795378 1.274224 -1.279922 6 6 0 -0.776116 -1.227086 -0.221128 7 1 0 -0.815324 -1.281087 -1.302192 8 1 0 -1.248377 -2.113761 0.183946 9 6 0 1.411635 0.030916 -0.287645 10 1 0 1.852174 -0.008033 -1.268299 11 6 0 0.776120 -1.227084 0.221128 12 1 0 1.248383 -2.113757 -0.183946 13 1 0 0.815328 -1.281085 1.302192 14 6 0 1.219759 1.196602 0.300122 15 1 0 0.795374 1.274227 1.279922 16 1 0 1.513687 2.123551 -0.156621 --------------------------------------------------------------------- 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 H 2.099216 2.427767 1.074357 0.000000 5 H 2.093529 3.042112 1.070578 1.816861 0.000000 6 C 1.498430 2.205079 2.465220 3.451588 2.716242 7 H 2.145812 3.050104 2.703080 3.769269 2.555486 8 H 2.153376 2.444271 3.345686 4.245694 3.718408 9 C 2.881286 3.615926 2.878059 3.624089 2.720540 10 H 3.615927 4.489602 3.438794 4.231205 2.941743 11 C 2.524529 3.080676 3.182685 4.058834 3.313503 12 H 3.449304 4.019518 4.130823 5.069497 4.105672 13 H 2.776689 2.955903 3.584399 4.281144 3.973826 14 C 2.878059 3.438793 2.512282 2.889911 2.561902 15 H 2.720539 2.941742 2.561902 2.704615 3.013851 16 H 3.624089 4.231204 2.889911 3.043543 2.704616 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757694 0.000000 9 C 2.524529 2.776689 3.449304 0.000000 10 H 3.080676 2.955903 4.019518 1.075767 0.000000 11 C 1.614009 2.203659 2.210467 1.498430 2.205079 12 H 2.210467 2.490522 2.523719 2.153376 2.444271 13 H 2.203659 3.072758 2.490522 2.145812 3.050104 14 C 3.182685 3.584399 4.130822 1.319511 2.076303 15 H 3.313502 3.973825 4.105672 2.093529 3.042112 16 H 4.058834 4.281143 5.069497 2.099216 2.427767 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757694 0.000000 14 C 2.465220 3.345686 2.703080 0.000000 15 H 2.716242 3.718408 2.555486 1.070578 0.000000 16 H 3.451588 4.245694 3.769269 1.074357 1.816861 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): 4.5704950 3.8673063 2.4007559 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 230.8093078690 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.665611202 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. 25 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= 2.22D-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 -0.001196906 -0.000349574 0.000839288 2 1 -0.000595547 -0.000437348 -0.000191332 3 6 -0.022285176 -0.000319294 -0.003900196 4 1 -0.003344847 -0.000441509 -0.000774725 5 1 -0.000947989 0.000321606 0.000184466 6 6 0.007283727 0.000924633 0.001073849 7 1 0.000401808 0.000226676 0.000091226 8 1 0.000406708 0.000074770 -0.000139388 9 6 0.001196890 -0.000349566 -0.000839309 10 1 0.000595542 -0.000437346 0.000191329 11 6 -0.007283727 0.000924621 -0.001073840 12 1 -0.000406708 0.000074769 0.000139390 13 1 -0.000401807 0.000226678 -0.000091226 14 6 0.022285192 -0.000319227 0.003900206 15 1 0.000947991 0.000321608 -0.000184464 16 1 0.003344849 -0.000441498 0.000774727 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285192 RMS 0.004929825 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 = 0.005249683 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 0.030251 0.288569 2 1 0 -1.861438 -0.014664 1.265765 3 6 0 -1.247901 1.196018 -0.304838 4 1 0 -1.564865 2.118130 0.146303 5 1 0 -0.810432 1.279116 -1.278546 6 6 0 -0.768494 -1.225658 -0.220260 7 1 0 -0.810159 -1.277194 -1.301514 8 1 0 -1.243465 -2.112723 0.181367 9 6 0 1.413783 0.030255 -0.288569 10 1 0 1.861439 -0.014659 -1.265765 11 6 0 0.768498 -1.225656 0.220260 12 1 0 1.243471 -2.112719 -0.181367 13 1 0 0.810162 -1.277192 1.301514 14 6 0 1.247897 1.196022 0.304838 15 1 0 0.810427 1.279119 1.278545 16 1 0 1.564859 2.118135 -0.146303 --------------------------------------------------------------------- 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 H 2.098167 2.426925 1.074377 0.000000 5 H 2.092737 3.041710 1.070697 1.817500 0.000000 6 C 1.500871 2.206650 2.470121 3.456804 2.719489 7 H 2.145260 3.047966 2.702177 3.767490 2.556413 8 H 2.152402 2.441242 3.344275 4.243188 3.717988 9 C 2.885866 3.625610 2.905827 3.663425 2.736209 10 H 3.625611 4.502050 3.472335 4.275779 2.968655 11 C 2.518793 3.078335 3.194698 4.078107 3.318633 12 H 3.445890 4.017025 4.143660 5.088635 4.114227 13 H 2.771533 2.955115 3.596214 4.301567 3.977153 14 C 2.905827 3.472335 2.569185 2.964296 2.598216 15 H 2.736208 2.968653 2.598215 2.761870 3.027524 16 H 3.663425 4.275778 2.964296 3.143373 2.761871 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756359 0.000000 9 C 2.518793 2.771533 3.445890 0.000000 10 H 3.078335 2.955115 4.017025 1.075790 0.000000 11 C 1.598875 2.193310 2.199180 1.500871 2.206650 12 H 2.199180 2.483994 2.513250 2.152402 2.441241 13 H 2.193310 3.066137 2.483994 2.145260 3.047966 14 C 3.194698 3.596214 4.143660 1.318584 2.075807 15 H 3.318632 3.977152 4.114227 2.092737 3.041710 16 H 4.078107 4.301567 5.088635 2.098167 2.426925 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756359 0.000000 14 C 2.470121 3.344276 2.702177 0.000000 15 H 2.719489 3.717988 2.556414 1.070697 0.000000 16 H 3.456804 4.243188 3.767491 1.074377 1.817500 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): 4.5761665 3.8100484 2.3807971 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 230.4014458951 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.668864101 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. 25 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= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002010945 -0.000435686 0.000530645 2 1 -0.000539187 -0.000412470 -0.000163786 3 6 -0.019754797 -0.000486636 -0.003098682 4 1 -0.002993859 -0.000511408 -0.000669114 5 1 -0.001026963 0.000319588 0.000109272 6 6 0.004245166 0.001203367 0.000271062 7 1 0.000276040 0.000254826 0.000018979 8 1 0.000234524 0.000068380 -0.000181877 9 6 0.002010933 -0.000435676 -0.000530662 10 1 0.000539184 -0.000412468 0.000163783 11 6 -0.004245169 0.001203362 -0.000271055 12 1 -0.000234524 0.000068380 0.000181878 13 1 -0.000276040 0.000254828 -0.000018979 14 6 0.019754812 -0.000486577 0.003098690 15 1 0.001026964 0.000319590 -0.000109270 16 1 0.002993860 -0.000511399 0.000669116 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754812 RMS 0.004260831 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 = 0.005697023 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 0.029386 0.289217 2 1 0 -1.870967 -0.021696 1.263383 3 6 0 -1.276275 1.195141 -0.309124 4 1 0 -1.616592 2.111477 0.136689 5 1 0 -0.828591 1.284435 -1.277807 6 6 0 -0.763413 -1.223709 -0.220247 7 1 0 -0.805995 -1.272382 -1.301715 8 1 0 -1.240220 -2.111641 0.177747 9 6 0 1.417344 0.029390 -0.289217 10 1 0 1.870968 -0.021690 -1.263382 11 6 0 0.763416 -1.223707 0.220247 12 1 0 1.240227 -2.111637 -0.177747 13 1 0 0.805999 -1.272380 1.301715 14 6 0 1.276271 1.195145 0.309123 15 1 0 0.828586 1.284438 1.277807 16 1 0 1.616586 2.111482 -0.136689 --------------------------------------------------------------------- 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 H 2.097157 2.425814 1.074354 0.000000 5 H 2.092211 3.041410 1.070861 1.818171 0.000000 6 C 1.502474 2.207413 2.474219 3.461038 2.722769 7 H 2.144624 3.045998 2.700938 3.765179 2.557029 8 H 2.151231 2.438097 3.342626 4.240055 3.717716 9 C 2.893103 3.636780 2.935124 3.704221 2.756206 10 H 3.636780 4.515155 3.506626 4.321305 2.998965 11 C 2.516091 3.077814 3.208021 4.098155 3.327075 12 H 3.444520 4.015500 4.157502 5.108325 4.125948 13 H 2.768213 2.954967 3.608230 4.321657 3.982854 14 C 2.935124 3.506625 2.626351 3.039417 2.637568 15 H 2.756205 2.998964 2.637567 2.822240 3.045882 16 H 3.704221 4.321305 3.039417 3.244715 2.822241 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083590 1.755481 0.000000 9 C 2.516091 2.768213 3.444520 0.000000 10 H 3.077814 2.954967 4.015500 1.075817 0.000000 11 C 1.589101 2.186731 2.191984 1.502474 2.207413 12 H 2.191984 2.480863 2.505792 2.151231 2.438097 13 H 2.186731 3.062086 2.480862 2.144624 3.045998 14 C 3.208020 3.608229 4.157502 1.317914 2.075362 15 H 3.327075 3.982853 4.125948 2.092211 3.041410 16 H 4.098155 4.321657 5.108325 2.097157 2.425814 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755481 0.000000 14 C 2.474219 3.342626 2.700939 0.000000 15 H 2.722769 3.717716 2.557029 1.070861 0.000000 16 H 3.461038 4.240055 3.765179 1.074354 1.818170 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): 4.5841214 3.7463143 2.3586785 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 229.9222620302 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.671715490 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. 25 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= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002640275 -0.000473635 0.000288362 2 1 -0.000483762 -0.000379122 -0.000133395 3 6 -0.017447231 -0.000593942 -0.002409099 4 1 -0.002600575 -0.000526783 -0.000549074 5 1 -0.001044908 0.000293537 0.000057217 6 6 0.002514589 0.001350803 -0.000214646 7 1 0.000204339 0.000268382 -0.000023670 8 1 0.000139987 0.000060722 -0.000213402 9 6 0.002640266 -0.000473623 -0.000288375 10 1 0.000483760 -0.000379120 0.000133393 11 6 -0.002514593 0.001350802 0.000214651 12 1 -0.000139987 0.000060722 0.000213404 13 1 -0.000204339 0.000268384 0.000023670 14 6 0.017447243 -0.000593891 0.002409105 15 1 0.001044909 0.000293539 -0.000057216 16 1 0.002600577 -0.000526774 0.000549075 ------------------------------------------------------------------- Cartesian Forces: Max 0.017447243 RMS 0.003736849 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 = 0.006134077 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 = 3.76962 # 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 0.028343 0.289603 2 1 0 -1.880618 -0.029031 1.261233 3 6 0 -1.304682 1.194002 -0.312924 4 1 0 -1.667442 2.103948 0.128136 5 1 0 -0.849257 1.289860 -1.277582 6 6 0 -0.759877 -1.221298 -0.220889 7 1 0 -0.802255 -1.266737 -1.302598 8 1 0 -1.237859 -2.110576 0.173095 9 6 0 1.422252 0.028347 -0.289603 10 1 0 1.880619 -0.029025 -1.261232 11 6 0 0.759881 -1.221296 0.220889 12 1 0 1.237865 -2.110573 -0.173096 13 1 0 0.802258 -1.266735 1.302598 14 6 0 1.304679 1.194006 0.312924 15 1 0 0.849253 1.289863 1.277581 16 1 0 1.667436 2.103953 -0.128136 --------------------------------------------------------------------- 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 H 2.096265 2.424654 1.074304 0.000000 5 H 2.091845 3.041177 1.071058 1.818848 0.000000 6 C 1.503644 2.207770 2.477693 3.464499 2.725895 7 H 2.143999 3.044341 2.699468 3.762588 2.557151 8 H 2.150011 2.435162 3.340796 4.236600 3.717316 9 C 2.902875 3.649293 2.965716 3.745509 2.779797 10 H 3.649293 4.528767 3.541360 4.366767 3.031823 11 C 2.515556 3.078319 3.221963 4.117979 3.337760 12 H 3.444601 4.014356 4.171848 5.127742 4.139917 13 H 2.766194 2.954903 3.619992 4.340540 3.990114 14 C 2.965715 3.541359 2.683366 3.113783 2.679242 15 H 2.779796 3.031822 2.679242 2.884045 3.068191 16 H 3.745509 4.366767 3.113783 3.344710 2.884045 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754847 0.000000 9 C 2.515556 2.766194 3.444601 0.000000 10 H 3.078319 2.954903 4.014356 1.075851 0.000000 11 C 1.582666 2.182509 2.187251 1.503644 2.207770 12 H 2.187251 2.479904 2.499812 2.150011 2.435162 13 H 2.182509 3.059658 2.479904 2.143999 3.044341 14 C 3.221963 3.619991 4.171848 1.317431 2.074965 15 H 3.337760 3.990113 4.139917 2.091845 3.041177 16 H 4.117978 4.340539 5.127742 2.096265 2.424654 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754847 0.000000 14 C 2.477693 3.340796 2.699468 0.000000 15 H 2.725895 3.717317 2.557152 1.071058 0.000000 16 H 3.464499 4.236600 3.762588 1.074304 1.818848 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): 4.5941898 3.6788464 2.3352111 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 229.3990988066 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.674226341 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. 24 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= 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 -0.003010854 -0.000500155 0.000111646 2 1 -0.000428909 -0.000347077 -0.000106112 3 6 -0.015370734 -0.000662430 -0.001839912 4 1 -0.002223721 -0.000506000 -0.000432806 5 1 -0.001021235 0.000257953 0.000024315 6 6 0.001605025 0.001431148 -0.000502985 7 1 0.000172618 0.000273515 -0.000047827 8 1 0.000098775 0.000053010 -0.000235570 9 6 0.003010847 -0.000500143 -0.000111656 10 1 0.000428907 -0.000347075 0.000106110 11 6 -0.001605029 0.001431149 0.000502989 12 1 -0.000098775 0.000053010 0.000235572 13 1 -0.000172618 0.000273517 0.000047827 14 6 0.015370744 -0.000662385 0.001839916 15 1 0.001021236 0.000257955 -0.000024314 16 1 0.002223723 -0.000505992 0.000432807 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370744 RMS 0.003299481 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 = 0.006332280 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 0.027114 0.289758 2 1 0 -1.890232 -0.036678 1.259341 3 6 0 -1.333030 1.192625 -0.316231 4 1 0 -1.716776 2.095807 0.120804 5 1 0 -0.871953 1.295214 -1.277748 6 6 0 -0.757188 -1.218446 -0.222075 7 1 0 -0.798434 -1.260266 -1.304054 8 1 0 -1.235798 -2.109555 0.167380 9 6 0 1.428297 0.027118 -0.289758 10 1 0 1.890232 -0.036673 -1.259341 11 6 0 0.757191 -1.218444 0.222075 12 1 0 1.235804 -2.109552 -0.167380 13 1 0 0.798438 -1.260264 1.304054 14 6 0 1.333027 1.192629 0.316231 15 1 0 0.871949 1.295216 1.277748 16 1 0 1.716770 2.095812 -0.120804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074629 0.000000 4 H 2.095532 2.423602 1.074242 0.000000 5 H 2.091571 3.040994 1.071276 1.819511 0.000000 6 C 1.504586 2.207930 2.480670 3.467368 2.728754 7 H 2.143435 3.043055 2.697826 3.759893 2.556672 8 H 2.148811 2.432588 3.338822 4.233034 3.716615 9 C 2.914785 3.662842 2.997338 3.786755 2.806304 10 H 3.662842 4.542649 3.576318 4.411663 3.066582 11 C 2.516417 3.079178 3.236055 4.137031 3.349933 12 H 3.445541 4.013033 4.186340 5.146437 4.155477 13 H 2.764867 2.954337 3.631136 4.357705 3.998296 14 C 2.997338 3.576317 2.740049 3.186725 2.722724 15 H 2.806303 3.066581 2.722724 2.946347 3.093825 16 H 3.786755 4.411663 3.186725 3.442036 2.946347 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754336 0.000000 9 C 2.516417 2.764867 3.445541 0.000000 10 H 3.079178 2.954337 4.013033 1.075892 0.000000 11 C 1.578168 2.179631 2.183822 1.504587 2.207930 12 H 2.183822 2.480210 2.494169 2.148811 2.432588 13 H 2.179631 3.058142 2.480210 2.143435 3.043055 14 C 3.236055 3.631136 4.186340 1.317086 2.074629 15 H 3.349933 3.998296 4.155476 2.091571 3.040994 16 H 4.137031 4.357705 5.146437 2.095532 2.423601 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754336 0.000000 14 C 2.480670 3.338822 2.697826 0.000000 15 H 2.728754 3.716615 2.556673 1.071276 0.000000 16 H 3.467368 4.233034 3.759893 1.074242 1.819511 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): 4.6062905 3.6096889 2.3110502 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 228.8547797868 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.676440094 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. 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 -0.003137612 -0.000520910 -0.000012051 2 1 -0.000372923 -0.000318565 -0.000083357 3 6 -0.013513545 -0.000704987 -0.001378912 4 1 -0.001888777 -0.000468615 -0.000329822 5 1 -0.000973088 0.000221881 0.000004657 6 6 0.001129190 0.001469069 -0.000691435 7 1 0.000162709 0.000275201 -0.000062441 8 1 0.000083180 0.000046894 -0.000252728 9 6 0.003137607 -0.000520897 0.000012043 10 1 0.000372922 -0.000318564 0.000083355 11 6 -0.001129195 0.001469070 0.000691438 12 1 -0.000083180 0.000046894 0.000252729 13 1 -0.000162710 0.000275202 0.000062441 14 6 0.013513554 -0.000704947 0.001378916 15 1 0.000973089 0.000221883 -0.000004656 16 1 0.001888778 -0.000468609 0.000329822 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513554 RMS 0.002918050 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 = 0.006341293 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 0.025689 0.289712 2 1 0 -1.899593 -0.044672 1.257722 3 6 0 -1.361273 1.191023 -0.319056 4 1 0 -1.764406 2.087209 0.114754 5 1 0 -0.896348 1.300430 -1.278220 6 6 0 -0.754937 -1.215163 -0.223783 7 1 0 -0.794187 -1.252908 -1.306058 8 1 0 -1.233749 -2.108578 0.160492 9 6 0 1.435213 0.025693 -0.289712 10 1 0 1.899594 -0.044666 -1.257722 11 6 0 0.754940 -1.215160 0.223783 12 1 0 1.233755 -2.108574 -0.160493 13 1 0 0.794191 -1.252906 1.306058 14 6 0 1.361269 1.191027 0.319055 15 1 0 0.896344 1.300433 1.278220 16 1 0 1.764400 2.087215 -0.114754 --------------------------------------------------------------------- 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 H 2.094957 2.422720 1.074177 0.000000 5 H 2.091352 3.040856 1.071505 1.820144 0.000000 6 C 1.505379 2.207973 2.483234 3.469769 2.731308 7 H 2.142943 3.042158 2.696027 3.757182 2.555532 8 H 2.147645 2.430426 3.336704 4.229459 3.715517 9 C 2.928324 3.677015 3.029718 3.827664 2.835186 10 H 3.677015 4.556456 3.611271 4.455725 3.102740 11 C 2.518100 3.079874 3.250039 4.155074 3.363177 12 H 3.446905 4.011097 4.200792 5.164236 4.172285 13 H 2.763694 2.952735 3.641402 4.372871 4.006987 14 C 3.029717 3.611270 2.796323 3.258025 2.767688 15 H 2.835186 3.102739 2.767687 3.008698 3.122360 16 H 3.827663 4.455725 3.258025 3.536262 3.008698 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084029 1.753897 0.000000 9 C 2.518100 2.763694 3.446905 0.000000 10 H 3.079874 2.952735 4.011097 1.075938 0.000000 11 C 1.574815 2.177530 2.181074 1.505379 2.207973 12 H 2.181074 2.481337 2.488294 2.147645 2.430426 13 H 2.177530 3.057139 2.481337 2.142943 3.042158 14 C 3.250038 3.641402 4.200792 1.316841 2.074358 15 H 3.363177 4.006986 4.172285 2.091352 3.040856 16 H 4.155074 4.372870 5.164236 2.094957 2.422720 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753897 0.000000 14 C 2.483234 3.336704 2.696027 0.000000 15 H 2.731308 3.715517 2.555533 1.071505 0.000000 16 H 3.469769 4.229459 3.757182 1.074177 1.820144 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): 4.6203551 3.5402343 2.2866722 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 228.3053434108 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678391578 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 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.003075463 -0.000531959 -0.000097383 2 1 -0.000315198 -0.000292605 -0.000064392 3 6 -0.011859855 -0.000727113 -0.001009350 4 1 -0.001600647 -0.000426421 -0.000242632 5 1 -0.000913005 0.000189217 -0.000006812 6 6 0.000867231 0.001470341 -0.000831763 7 1 0.000162668 0.000275604 -0.000071962 8 1 0.000076454 0.000042907 -0.000267676 9 6 0.003075460 -0.000531947 0.000097378 10 1 0.000315197 -0.000292604 0.000064391 11 6 -0.000867236 0.001470343 0.000831766 12 1 -0.000076454 0.000042907 0.000267677 13 1 -0.000162669 0.000275605 0.000071962 14 6 0.011859863 -0.000727078 0.001009353 15 1 0.000913006 0.000189219 0.000006813 16 1 0.001600649 -0.000426416 0.000242633 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859863 RMS 0.002578830 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 = 0.006286032 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71244 # 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 0.024063 0.289489 2 1 0 -1.908437 -0.053027 1.256404 3 6 0 -1.389385 1.189207 -0.321417 4 1 0 -1.810338 2.078243 0.110015 5 1 0 -0.922246 1.305498 -1.278955 6 6 0 -0.752896 -1.211471 -0.226039 7 1 0 -0.789279 -1.244573 -1.308633 8 1 0 -1.231624 -2.107632 0.152279 9 6 0 1.442730 0.024067 -0.289489 10 1 0 1.908438 -0.053022 -1.256404 11 6 0 0.752900 -1.211469 0.226039 12 1 0 1.231630 -2.107629 -0.152279 13 1 0 0.789283 -1.244571 1.308633 14 6 0 1.389381 1.189211 0.321417 15 1 0 0.922242 1.305501 1.278955 16 1 0 1.810332 2.078248 -0.110015 --------------------------------------------------------------------- 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 H 2.094517 2.422012 1.074114 0.000000 5 H 2.091171 3.040758 1.071738 1.820736 0.000000 6 C 1.506048 2.207918 2.485451 3.471791 2.733577 7 H 2.142529 3.041663 2.694069 3.754494 2.553708 8 H 2.146512 2.428697 3.334430 4.225902 3.713974 9 C 2.942974 3.691348 3.062588 3.868035 2.866046 10 H 3.691348 4.569763 3.645952 4.498743 3.139882 11 C 2.520189 3.079992 3.263791 4.172032 3.377313 12 H 3.448401 4.008216 4.215146 5.181109 4.190229 13 H 2.762240 2.949610 3.650607 4.385864 4.015943 14 C 3.062588 3.645952 2.852153 3.327653 2.813954 15 H 2.866046 3.139881 2.813953 3.070919 3.153576 16 H 3.868035 4.498742 3.327653 3.627350 3.070919 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753512 0.000000 9 C 2.520189 2.762240 3.448401 0.000000 10 H 3.079993 2.949610 4.008216 1.075988 0.000000 11 C 1.572195 2.175921 2.178734 1.506048 2.207918 12 H 2.178734 2.483162 2.482010 2.146512 2.428697 13 H 2.175921 3.056459 2.483162 2.142529 3.041663 14 C 3.263791 3.650607 4.215145 1.316667 2.074146 15 H 3.377313 4.015942 4.190228 2.091171 3.040758 16 H 4.172032 4.385864 5.181109 2.094517 2.422012 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753512 0.000000 14 C 2.485451 3.334430 2.694069 0.000000 15 H 2.733577 3.713974 2.553708 1.071738 0.000000 16 H 3.471791 4.225902 3.754495 1.074114 1.820736 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): 4.6362756 3.4714236 2.2624132 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 227.7612796468 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.680110784 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.002884868 -0.000530119 -0.000156921 2 1 -0.000256579 -0.000267881 -0.000048354 3 6 -0.010393040 -0.000732535 -0.000715683 4 1 -0.001355612 -0.000384687 -0.000170338 5 1 -0.000849009 0.000160815 -0.000013445 6 6 0.000713041 0.001438578 -0.000943868 7 1 0.000166269 0.000274880 -0.000077821 8 1 0.000071718 0.000040924 -0.000280942 9 6 0.002884865 -0.000530108 0.000156916 10 1 0.000256579 -0.000267880 0.000048353 11 6 -0.000713046 0.001438579 0.000943869 12 1 -0.000071718 0.000040924 0.000280942 13 1 -0.000166270 0.000274880 0.000077821 14 6 0.010393047 -0.000732504 0.000715685 15 1 0.000849009 0.000160817 0.000013446 16 1 0.001355613 -0.000384683 0.000170339 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393047 RMS 0.002275390 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 = 0.006255584 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 = 5.02674 # 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 0.022242 0.289101 2 1 0 -1.916469 -0.061730 1.255422 3 6 0 -1.417351 1.187188 -0.323339 4 1 0 -1.854631 2.068959 0.106606 5 1 0 -0.949547 1.310429 -1.279943 6 6 0 -0.750931 -1.207402 -0.228887 7 1 0 -0.783543 -1.235175 -1.311815 8 1 0 -1.229427 -2.106704 0.142580 9 6 0 1.450598 0.022246 -0.289101 10 1 0 1.916470 -0.061724 -1.255422 11 6 0 0.750934 -1.207400 0.228887 12 1 0 1.229434 -2.106701 -0.142580 13 1 0 0.783547 -1.235173 1.311815 14 6 0 1.417347 1.187192 0.323339 15 1 0 0.949543 1.310432 1.279943 16 1 0 1.854625 2.068964 -0.106606 --------------------------------------------------------------------- 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 H 2.094182 2.421453 1.074052 0.000000 5 H 2.091023 3.040696 1.071970 1.821281 0.000000 6 C 1.506609 2.207763 2.487388 3.473507 2.735624 7 H 2.142194 3.041579 2.691958 3.751860 2.551210 8 H 2.145413 2.427420 3.331985 4.222362 3.711968 9 C 2.958252 3.705367 3.095705 3.907705 2.898599 10 H 3.705367 4.582113 3.680070 4.540499 3.177649 11 C 2.522378 3.079184 3.277265 4.187893 3.392295 12 H 3.449828 4.004125 4.229402 5.197084 4.209314 13 H 2.760152 2.944526 3.658622 4.396567 4.025036 14 C 3.095705 3.680070 2.907526 3.395634 2.861449 15 H 2.898599 3.177649 2.861449 3.132966 3.187406 16 H 3.907705 4.540499 3.395634 3.715379 3.132966 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753181 0.000000 9 C 2.522378 2.760152 3.449828 0.000000 10 H 3.079184 2.944526 4.004125 1.076041 0.000000 11 C 1.570082 2.174662 2.176702 1.506609 2.207763 12 H 2.176702 2.485708 2.475341 2.145413 2.427419 13 H 2.174662 3.056012 2.485708 2.142194 3.041579 14 C 3.277265 3.658621 4.229402 1.316543 2.073982 15 H 3.392295 4.025035 4.209314 2.091023 3.040696 16 H 4.187893 4.396566 5.197084 2.094182 2.421453 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753181 0.000000 14 C 2.487388 3.331985 2.691958 0.000000 15 H 2.735624 3.711968 2.551210 1.071970 0.000000 16 H 3.473507 4.222362 3.751860 1.074052 1.821281 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): 4.6539064 3.4039116 2.2385156 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 227.2294878519 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.681624334 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.03D-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 -0.002617569 -0.000514895 -0.000199656 2 1 -0.000198898 -0.000243591 -0.000034937 3 6 -0.009096009 -0.000725454 -0.000484971 4 1 -0.001147841 -0.000345411 -0.000111188 5 1 -0.000785567 0.000136195 -0.000017049 6 6 0.000617005 0.001379967 -0.001032082 7 1 0.000170304 0.000272408 -0.000080088 8 1 0.000067214 0.000040759 -0.000291681 9 6 0.002617567 -0.000514885 0.000199653 10 1 0.000198898 -0.000243590 0.000034936 11 6 -0.000617010 0.001379967 0.001032084 12 1 -0.000067214 0.000040759 0.000291682 13 1 -0.000170305 0.000272409 0.000080088 14 6 0.009096016 -0.000725427 0.000484973 15 1 0.000785568 0.000136197 0.000017050 16 1 0.001147842 -0.000345407 0.000111188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096016 RMS 0.002004078 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 = 0.006312273 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 0.020241 0.288554 2 1 0 -1.923402 -0.070737 1.254816 3 6 0 -1.445156 1.184975 -0.324849 4 1 0 -1.897351 2.059393 0.104539 5 1 0 -0.978205 1.315229 -1.281196 6 6 0 -0.748951 -1.202993 -0.232366 7 1 0 -0.776865 -1.224658 -1.315626 8 1 0 -1.227191 -2.105777 0.131272 9 6 0 1.458596 0.020245 -0.288554 10 1 0 1.923402 -0.070731 -1.254816 11 6 0 0.748955 -1.202991 0.232366 12 1 0 1.227197 -2.105773 -0.131272 13 1 0 0.776869 -1.224656 1.315626 14 6 0 1.445152 1.184980 0.324849 15 1 0 0.978201 1.315232 1.281196 16 1 0 1.897344 2.059399 -0.104539 --------------------------------------------------------------------- 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 H 2.093922 2.421006 1.073993 0.000000 5 H 2.090905 3.040667 1.072198 1.821777 0.000000 6 C 1.507068 2.207498 2.489105 3.474981 2.737525 7 H 2.141944 3.041916 2.689718 3.749313 2.548088 8 H 2.144350 2.426613 3.329355 4.218824 3.709493 9 C 2.973729 3.718626 3.128848 3.946521 2.932631 10 H 3.718626 4.593055 3.713330 4.580767 3.215728 11 C 2.524428 3.077157 3.290439 4.202669 3.408135 12 H 3.451040 3.998610 4.243580 5.212199 4.229584 13 H 2.757163 2.937122 3.665361 4.404902 4.034202 14 C 3.128848 3.713329 2.962429 3.462002 2.910156 15 H 2.932630 3.215727 2.910155 3.194855 3.223876 16 H 3.946521 4.580767 3.462002 3.800451 3.194855 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752905 0.000000 9 C 2.524428 2.757163 3.451040 0.000000 10 H 3.077157 2.937123 3.998611 1.076096 0.000000 11 C 1.568343 2.173678 2.174947 1.507068 2.207498 12 H 2.174947 2.489040 2.468390 2.144350 2.426613 13 H 2.173678 3.055744 2.489040 2.141944 3.041916 14 C 3.290439 3.665361 4.243579 1.316454 2.073855 15 H 3.408135 4.034202 4.229584 2.090905 3.040667 16 H 4.202668 4.404902 5.212199 2.093922 2.421006 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752905 0.000000 14 C 2.489105 3.329355 2.689719 0.000000 15 H 2.737525 3.709494 2.548088 1.072198 0.000000 16 H 3.474981 4.218824 3.749313 1.073993 1.821777 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): 4.6730923 3.3381634 2.2151600 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 226.7147351166 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682956138 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 4.05D-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= 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.05D-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 -0.002313805 -0.000487411 -0.000230949 2 1 -0.000144385 -0.000219401 -0.000024310 3 6 -0.007951765 -0.000710187 -0.000306926 4 1 -0.000971815 -0.000309344 -0.000063702 5 1 -0.000724704 0.000114490 -0.000018365 6 6 0.000553852 0.001302044 -0.001094730 7 1 0.000172883 0.000267504 -0.000078459 8 1 0.000063028 0.000042284 -0.000298620 9 6 0.002313804 -0.000487402 0.000230947 10 1 0.000144384 -0.000219400 0.000024309 11 6 -0.000553856 0.001302045 0.001094731 12 1 -0.000063028 0.000042284 0.000298620 13 1 -0.000172884 0.000267504 0.000078459 14 6 0.007951771 -0.000710163 0.000306927 15 1 0.000724704 0.000114492 0.000018366 16 1 0.000971816 -0.000309341 0.000063703 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951771 RMS 0.001762210 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 = 0.006524047 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 = 5.65535 # 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 0.018081 0.287848 2 1 0 -1.928995 -0.079980 1.254610 3 6 0 -1.472782 1.182575 -0.325980 4 1 0 -1.938560 2.049572 0.103797 5 1 0 -1.008189 1.319888 -1.282736 6 6 0 -0.746896 -1.198281 -0.236492 7 1 0 -0.769187 -1.213008 -1.320056 8 1 0 -1.224941 -2.104826 0.118301 9 6 0 1.466539 0.018085 -0.287848 10 1 0 1.928995 -0.079975 -1.254610 11 6 0 0.746900 -1.198278 0.236492 12 1 0 1.224947 -2.104822 -0.118301 13 1 0 0.769191 -1.213006 1.320056 14 6 0 1.472779 1.182579 0.325980 15 1 0 1.008185 1.319891 1.282735 16 1 0 1.938554 2.049578 -0.103797 --------------------------------------------------------------------- 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 H 2.093714 2.420632 1.073938 0.000000 5 H 2.090818 3.040664 1.072419 1.822224 0.000000 6 C 1.507433 2.207111 2.490661 3.476263 2.739356 7 H 2.141783 3.042665 2.687387 3.746895 2.544421 8 H 2.143326 2.426291 3.326532 4.215268 3.706555 9 C 2.989043 3.730743 3.161819 3.984348 2.967958 10 H 3.730743 4.602203 3.745460 4.619331 3.253837 11 C 2.526159 3.073689 3.303305 4.216377 3.424843 12 H 3.451923 3.991518 4.257682 5.226480 4.251052 13 H 2.753092 2.927154 3.670788 4.410852 4.043409 14 C 3.161819 3.745460 3.016850 3.526794 2.960071 15 H 2.967957 3.253837 2.960071 3.256629 3.263036 16 H 3.984348 4.619331 3.526794 3.882667 3.256630 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752690 0.000000 9 C 2.526159 2.753092 3.451923 0.000000 10 H 3.073689 2.927154 3.991518 1.076155 0.000000 11 C 1.566889 2.172919 2.173466 1.507433 2.207111 12 H 2.173466 2.493214 2.461287 2.143326 2.426291 13 H 2.172919 3.055617 2.493214 2.141783 3.042665 14 C 3.303305 3.670788 4.257681 1.316385 2.073751 15 H 3.424843 4.043408 4.251052 2.090818 3.040664 16 H 4.216377 4.410852 5.226480 2.093714 2.420632 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752690 0.000000 14 C 2.490661 3.326532 2.687387 0.000000 15 H 2.739356 3.706555 2.544421 1.072419 0.000000 16 H 3.476263 4.215268 3.746895 1.073938 1.822224 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): 4.6936939 3.2744974 2.1924795 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 226.2203834497 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684127640 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 3.94D-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 3.19D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.03D-08. 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 -0.002003451 -0.000449321 -0.000253364 2 1 -0.000095186 -0.000195250 -0.000016798 3 6 -0.006943961 -0.000690331 -0.000173473 4 1 -0.000822816 -0.000276805 -0.000026867 5 1 -0.000666944 0.000094873 -0.000017587 6 6 0.000508829 0.001211847 -0.001128540 7 1 0.000172739 0.000259640 -0.000072763 8 1 0.000059608 0.000045331 -0.000300540 9 6 0.002003450 -0.000449313 0.000253362 10 1 0.000095186 -0.000195250 0.000016798 11 6 -0.000508833 0.001211847 0.001128541 12 1 -0.000059608 0.000045331 0.000300541 13 1 -0.000172740 0.000259640 0.000072763 14 6 0.006943966 -0.000690310 0.000173474 15 1 0.000666945 0.000094875 0.000017587 16 1 0.000822817 -0.000276803 0.000026867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943966 RMS 0.001547319 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 = 0.006985595 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 = 5.96965 # 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 -1.474283 0.015792 0.286986 2 1 0 -1.933086 -0.089370 1.254811 3 6 0 -1.500216 1.179985 -0.326777 4 1 0 -1.978335 2.039514 0.104320 5 1 0 -1.039452 1.324375 -1.284579 6 6 0 -0.744726 -1.193300 -0.241246 7 1 0 -0.760515 -1.200261 -1.325057 8 1 0 -1.222689 -2.103818 0.103704 9 6 0 1.474283 0.015796 -0.286986 10 1 0 1.933087 -0.089364 -1.254811 11 6 0 0.744729 -1.193298 0.241246 12 1 0 1.222695 -2.103814 -0.103704 13 1 0 0.760518 -1.200259 1.325057 14 6 0 1.500212 1.179989 0.326777 15 1 0 1.039448 1.324378 1.284579 16 1 0 1.978328 2.039520 -0.104320 --------------------------------------------------------------------- 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 H 2.093535 2.420294 1.073887 0.000000 5 H 2.090761 3.040683 1.072631 1.822626 0.000000 6 C 1.507709 2.206592 2.492100 3.477398 2.741185 7 H 2.141712 3.043800 2.685012 3.744642 2.540320 8 H 2.142344 2.426461 3.323507 4.211674 3.703162 9 C 3.003912 3.741438 3.194458 4.021085 3.004402 10 H 3.741438 4.609283 3.776249 4.656026 3.291736 11 C 2.527450 3.068659 3.315856 4.229054 3.442400 12 H 3.452399 3.982776 4.271691 5.239946 4.273670 13 H 2.747855 2.914535 3.674919 4.414481 4.052637 14 C 3.194458 3.776249 3.070781 3.590063 3.011180 15 H 3.004402 3.291736 3.011180 3.318349 3.304904 16 H 4.021085 4.656025 3.590064 3.962160 3.318349 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752535 0.000000 9 C 2.527450 2.747855 3.452399 0.000000 10 H 3.068659 2.914535 3.982776 1.076218 0.000000 11 C 1.565655 2.172352 2.172256 1.507709 2.206592 12 H 2.172256 2.498246 2.454164 2.142344 2.426461 13 H 2.172352 3.055593 2.498246 2.141712 3.043800 14 C 3.315856 3.674919 4.271691 1.316329 2.073658 15 H 3.442400 4.052637 4.273670 2.090761 3.040683 16 H 4.229054 4.414481 5.239946 2.093535 2.420294 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492100 3.323507 2.685012 0.000000 15 H 2.741185 3.703162 2.540321 1.072631 0.000000 16 H 3.477398 4.211675 3.744642 1.073887 1.822626 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): 4.7156055 3.2130969 2.1705594 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 225.7485727529 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.685157821 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 3.83D-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= 1.74D-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 3.06D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.00D-08. 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 -0.001707623 -0.000402344 -0.000267804 2 1 -0.000053031 -0.000171216 -0.000012574 3 6 -0.006057116 -0.000668364 -0.000078144 4 1 -0.000696823 -0.000247883 0.000000090 5 1 -0.000612025 0.000076724 -0.000014810 6 6 0.000472358 0.001115032 -0.001130706 7 1 0.000169030 0.000248470 -0.000063219 8 1 0.000057226 0.000049568 -0.000296487 9 6 0.001707623 -0.000402338 0.000267803 10 1 0.000053031 -0.000171215 0.000012574 11 6 -0.000472362 0.001115032 0.001130707 12 1 -0.000057226 0.000049568 0.000296487 13 1 -0.000169031 0.000248470 0.000063219 14 6 0.006057121 -0.000668346 0.000078145 15 1 0.000612025 0.000076726 0.000014810 16 1 0.000696824 -0.000247881 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057121 RMS 0.001356833 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 = 0.007808333 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 = 6.28395 # 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 -1.481732 0.013412 0.285971 2 1 0 -1.935619 -0.098795 1.255395 3 6 0 -1.527448 1.177199 -0.327297 4 1 0 -2.016779 2.029230 0.105983 5 1 0 -1.071917 1.328632 -1.286737 6 6 0 -0.742421 -1.188084 -0.246569 7 1 0 -0.750930 -1.186512 -1.330534 8 1 0 -1.220427 -2.102713 0.087627 9 6 0 1.481732 0.013416 -0.285971 10 1 0 1.935620 -0.098789 -1.255395 11 6 0 0.742425 -1.188082 0.246569 12 1 0 1.220433 -2.102709 -0.087627 13 1 0 0.750934 -1.186509 1.330534 14 6 0 1.527445 1.177204 0.327297 15 1 0 1.071912 1.328635 1.286736 16 1 0 2.016773 2.029236 -0.105983 --------------------------------------------------------------------- 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 H 2.093369 2.419964 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822984 0.000000 6 C 1.507903 2.205939 2.493461 3.478418 2.743060 7 H 2.141723 3.045266 2.682647 3.742586 2.535922 8 H 2.141402 2.427111 3.320278 4.208024 3.699332 9 C 3.018151 3.750559 3.226649 4.056688 3.041783 10 H 3.750559 4.614169 3.805569 4.690765 3.329233 11 C 2.528243 3.062057 3.328093 4.240763 3.460738 12 H 3.452425 3.972410 4.285568 5.252613 4.297305 13 H 2.741481 2.899368 3.677845 4.415964 4.061874 14 C 3.226649 3.805568 3.124238 3.651911 3.063448 15 H 3.041783 3.329232 3.063448 3.380093 3.349443 16 H 4.056688 4.690764 3.651911 4.039118 3.380093 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 2.528243 2.741481 3.452425 0.000000 10 H 3.062058 2.899368 3.972410 1.076284 0.000000 11 C 1.564593 2.171949 2.171312 1.507903 2.205939 12 H 2.171312 2.504098 2.447143 2.141402 2.427111 13 H 2.171949 3.055630 2.504098 2.141723 3.045266 14 C 3.328092 3.677845 4.285568 1.316279 2.073567 15 H 3.460738 4.061874 4.297305 2.090733 3.040718 16 H 4.240762 4.415964 5.252613 2.093369 2.419964 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493461 3.320278 2.682647 0.000000 15 H 2.743060 3.699332 2.535922 1.072831 0.000000 16 H 3.478418 4.208024 3.742586 1.073840 1.822984 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): 4.7387652 3.1540080 2.1494312 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 225.3001285503 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686063115 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 3.76D-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 2.96D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-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 -0.001439873 -0.000348170 -0.000274463 2 1 -0.000019022 -0.000147439 -0.000011450 3 6 -0.005276555 -0.000645668 -0.000015470 4 1 -0.000590339 -0.000222444 0.000017964 5 1 -0.000559349 0.000059660 -0.000010320 6 6 0.000437997 0.001015746 -0.001100012 7 1 0.000161310 0.000233857 -0.000050561 8 1 0.000055827 0.000054444 -0.000285883 9 6 0.001439873 -0.000348165 0.000274462 10 1 0.000019022 -0.000147439 0.000011450 11 6 -0.000438001 0.001015746 0.001100012 12 1 -0.000055828 0.000054444 0.000285883 13 1 -0.000161310 0.000233857 0.000050561 14 6 0.005276559 -0.000645652 0.000015471 15 1 0.000559349 0.000059662 0.000010320 16 1 0.000590340 -0.000222442 -0.000017964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276559 RMS 0.001187973 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 = 0.009076800 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 = 6.59827 # 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 0.010987 0.284817 2 1 0 -1.936646 -0.108128 1.256321 3 6 0 -1.554491 1.174203 -0.327617 4 1 0 -2.054041 2.018722 0.108594 5 1 0 -1.105480 1.332581 -1.289215 6 6 0 -0.739985 -1.182660 -0.252357 7 1 0 -0.740590 -1.171912 -1.336350 8 1 0 -1.218129 -2.101464 0.070327 9 6 0 1.488842 0.010991 -0.284817 10 1 0 1.936646 -0.108123 -1.256321 11 6 0 0.739989 -1.182658 0.252357 12 1 0 1.218135 -2.101460 -0.070327 13 1 0 0.740593 -1.171910 1.336350 14 6 0 1.554487 1.174208 0.327617 15 1 0 1.105476 1.332584 1.289215 16 1 0 2.054035 2.018728 -0.108594 --------------------------------------------------------------------- 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 H 2.093205 2.419618 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823301 0.000000 6 C 1.508024 2.205158 2.494772 3.479350 2.745013 7 H 2.141802 3.046987 2.680342 3.740744 2.531373 8 H 2.140500 2.428216 3.316850 4.204301 3.695092 9 C 3.031681 3.758093 3.258339 4.091183 3.079922 10 H 3.758093 4.616899 3.833391 4.723563 3.366191 11 C 2.528543 3.054003 3.340030 4.251600 3.479745 12 H 3.451998 3.960557 4.299258 5.264509 4.321749 13 H 2.734108 2.881951 3.679734 4.415597 4.071124 14 C 3.258339 3.833391 3.177275 3.712500 3.116834 15 H 3.079922 3.366190 3.116833 3.441976 3.396560 16 H 4.091183 4.723563 3.712500 4.113813 3.441976 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752384 0.000000 9 C 2.528543 2.734108 3.451998 0.000000 10 H 3.054003 2.881952 3.960557 1.076353 0.000000 11 C 1.563669 2.171686 2.170614 1.508024 2.205158 12 H 2.170614 2.510673 2.440321 2.140500 2.428216 13 H 2.171686 3.055688 2.510673 2.141802 3.046987 14 C 3.340030 3.679734 4.299258 1.316229 2.073469 15 H 3.479745 4.071124 4.321749 2.090731 3.040761 16 H 4.251600 4.415597 5.264509 2.093205 2.419618 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494772 3.316850 2.680342 0.000000 15 H 2.745013 3.695092 2.531373 1.073017 0.000000 16 H 3.479350 4.204301 3.740744 1.073798 1.823301 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): 4.7631597 3.0971394 2.1290677 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 224.8744389039 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686857384 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 3.64D-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= 1.66D-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 3.01D-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= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207144 -0.000288406 -0.000273431 2 1 0.000006536 -0.000124070 -0.000012803 3 6 -0.004588362 -0.000622854 0.000019481 4 1 -0.000500190 -0.000200105 0.000027790 5 1 -0.000508388 0.000043473 -0.000004714 6 6 0.000401538 0.000916843 -0.001037573 7 1 0.000149568 0.000215907 -0.000035996 8 1 0.000055052 0.000059202 -0.000268639 9 6 0.001207143 -0.000288401 0.000273431 10 1 -0.000006536 -0.000124070 0.000012803 11 6 -0.000401541 0.000916842 0.001037573 12 1 -0.000055052 0.000059202 0.000268639 13 1 -0.000149569 0.000215907 0.000035996 14 6 0.004588365 -0.000622841 -0.000019481 15 1 0.000508388 0.000043474 0.000004714 16 1 0.000500190 -0.000200103 -0.000027790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588365 RMS 0.001037844 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 = 0.010815191 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 = 6.91258 # 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 0.008572 0.283545 2 1 0 -1.936309 -0.117223 1.257534 3 6 0 -1.581377 1.170976 -0.327832 4 1 0 -2.090306 2.007990 0.111897 5 1 0 -1.140028 1.336116 -1.292027 6 6 0 -0.737442 -1.177051 -0.258470 7 1 0 -0.729721 -1.156663 -1.342339 8 1 0 -1.215762 -2.100021 0.052162 9 6 0 1.495618 0.008576 -0.283545 10 1 0 1.936309 -0.117217 -1.257534 11 6 0 0.737446 -1.177049 0.258470 12 1 0 1.215769 -2.100017 -0.052162 13 1 0 0.729724 -1.156661 1.342339 14 6 0 1.581373 1.170981 0.327831 15 1 0 1.140024 1.336119 1.292026 16 1 0 2.090300 2.007996 -0.111897 --------------------------------------------------------------------- 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 H 2.093034 2.419241 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823580 0.000000 6 C 1.508082 2.204265 2.496051 3.480215 2.747057 7 H 2.141931 3.048873 2.678142 3.739120 2.526822 8 H 2.139631 2.429732 3.313229 4.200493 3.690476 9 C 3.044516 3.764156 3.289533 4.124667 3.118658 10 H 3.764156 4.617655 3.859780 4.754522 3.402531 11 C 2.528418 3.044721 3.351703 4.261706 3.499278 12 H 3.451153 3.947451 4.312704 5.275677 4.346729 13 H 2.725978 2.862753 3.680836 4.413793 4.080416 14 C 3.289533 3.859780 3.229997 3.772061 3.171314 15 H 3.118657 3.402531 3.171314 3.504161 3.446153 16 H 4.124667 4.754522 3.772061 4.186592 3.504162 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528418 2.725978 3.451153 0.000000 10 H 3.044721 2.862753 3.947451 1.076423 0.000000 11 C 1.562857 2.171540 2.170130 1.508082 2.204265 12 H 2.170130 2.517817 2.433768 2.139631 2.429732 13 H 2.171540 3.055728 2.517817 2.141931 3.048873 14 C 3.351703 3.680835 4.312704 1.316176 2.073359 15 H 3.499278 4.080415 4.346729 2.090752 3.040808 16 H 4.261706 4.413793 5.275677 2.093034 2.419241 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496051 3.313229 2.678142 0.000000 15 H 2.747057 3.690476 2.526822 1.073188 0.000000 16 H 3.480215 4.200493 3.739120 1.073761 1.823580 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): 4.7888221 3.0422790 2.1093862 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 224.4694896022 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.687552087 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 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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 3.05D-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= 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 -0.001010642 -0.000224646 -0.000264949 2 1 0.000024060 -0.000101254 -0.000015719 3 6 -0.003979464 -0.000600088 0.000031421 4 1 -0.000423624 -0.000180301 0.000030854 5 1 -0.000458734 0.000028078 0.000001227 6 6 0.000360837 0.000820126 -0.000946979 7 1 0.000134224 0.000195050 -0.000021039 8 1 0.000054305 0.000063027 -0.000245253 9 6 0.001010642 -0.000224642 0.000264948 10 1 -0.000024060 -0.000101254 0.000015719 11 6 -0.000360839 0.000820125 0.000946980 12 1 -0.000054305 0.000063027 0.000245253 13 1 -0.000134224 0.000195049 0.000021039 14 6 0.003979467 -0.000600076 -0.000031421 15 1 0.000458735 0.000028079 -0.000001227 16 1 0.000423625 -0.000180299 -0.000030854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979467 RMS 0.000903642 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 = 0.012977607 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 = 7.22691 # 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 0.006228 0.282187 2 1 0 -1.934806 -0.125911 1.258988 3 6 0 -1.608163 1.167489 -0.328057 4 1 0 -2.125791 1.997028 0.115585 5 1 0 -1.175458 1.339103 -1.295208 6 6 0 -0.734834 -1.171279 -0.264739 7 1 0 -0.718606 -1.141004 -1.348318 8 1 0 -1.213293 -2.098337 0.033566 9 6 0 1.502096 0.006233 -0.282187 10 1 0 1.934806 -0.125905 -1.258988 11 6 0 0.734838 -1.171277 0.264739 12 1 0 1.213300 -2.098333 -0.033566 13 1 0 0.718610 -1.141002 1.348318 14 6 0 1.608160 1.167494 0.328057 15 1 0 1.175453 1.339106 1.295207 16 1 0 2.125785 1.997034 -0.115585 --------------------------------------------------------------------- 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 H 2.092853 2.418825 1.073727 0.000000 5 H 2.090794 3.040853 1.073343 1.823824 0.000000 6 C 1.508092 2.203286 2.497309 3.481030 2.749187 7 H 2.142089 3.050836 2.676076 3.737703 2.522392 8 H 2.138788 2.431605 3.309428 4.196593 3.685521 9 C 3.056745 3.768949 3.320292 4.157289 3.157855 10 H 3.768949 4.616719 3.884860 4.783800 3.438212 11 C 2.527983 3.034521 3.363167 4.271252 3.519186 12 H 3.449965 3.933410 4.325850 5.286185 4.371941 13 H 2.717408 2.842359 3.681472 4.411063 4.089821 14 C 3.320292 3.884859 3.282563 3.830882 3.226912 15 H 3.157855 3.438211 3.226912 3.566873 3.498147 16 H 4.157289 4.783800 3.830882 4.257855 3.566873 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527983 2.717408 3.449965 0.000000 10 H 3.034521 2.842359 3.933410 1.076494 0.000000 11 C 1.562141 2.171490 2.169815 1.508092 2.203286 12 H 2.169815 2.525334 2.427521 2.138788 2.431605 13 H 2.171490 3.055721 2.525334 2.142089 3.050836 14 C 3.363167 3.681472 4.325850 1.316121 2.073232 15 H 3.519186 4.089821 4.371941 2.090794 3.040853 16 H 4.271252 4.411063 5.286185 2.092853 2.418825 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497309 3.309428 2.676076 0.000000 15 H 2.749187 3.685521 2.522392 1.073343 0.000000 16 H 3.481030 4.196593 3.737703 1.073727 1.823824 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): 4.8158257 2.9891286 2.0902617 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 224.0821472816 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688156672 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 3.47D-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= 1.58D-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 3.09D-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= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847277 -0.000158382 -0.000249636 2 1 0.000034722 -0.000079109 -0.000019180 3 6 -0.003437977 -0.000577428 0.000025021 4 1 -0.000358145 -0.000162363 0.000028682 5 1 -0.000410376 0.000013426 0.000006691 6 6 0.000315408 0.000726697 -0.000834253 7 1 0.000116113 0.000171998 -0.000007232 8 1 0.000052939 0.000065154 -0.000216821 9 6 0.000847277 -0.000158379 0.000249636 10 1 -0.000034722 -0.000079109 0.000019180 11 6 -0.000315411 0.000726697 0.000834253 12 1 -0.000052939 0.000065154 0.000216821 13 1 -0.000116114 0.000171997 0.000007232 14 6 0.003437980 -0.000577418 -0.000025021 15 1 0.000410376 0.000013427 -0.000006691 16 1 0.000358146 -0.000162362 -0.000028682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437980 RMS 0.000782934 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 = 0.015489052 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 = 7.54125 # 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 0.004030 0.280787 2 1 0 -1.932330 -0.133989 1.260667 3 6 0 -1.634925 1.163706 -0.328434 4 1 0 -2.160709 1.985839 0.119310 5 1 0 -1.211700 1.341367 -1.298836 6 6 0 -0.732220 -1.165362 -0.270975 7 1 0 -0.707569 -1.125200 -1.354102 8 1 0 -1.210701 -2.096371 0.015029 9 6 0 1.508333 0.004035 -0.280787 10 1 0 1.932331 -0.133984 -1.260667 11 6 0 0.732223 -1.165359 0.270975 12 1 0 1.210707 -2.096367 -0.015029 13 1 0 0.707572 -1.125198 1.354102 14 6 0 1.634921 1.163711 0.328434 15 1 0 1.211696 1.341371 1.298836 16 1 0 2.160703 1.985845 -0.119310 --------------------------------------------------------------------- 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 H 2.092662 2.418372 1.073697 0.000000 5 H 2.090854 3.040895 1.073482 1.824034 0.000000 6 C 1.508068 2.202254 2.498546 3.481805 2.751380 7 H 2.142252 3.052794 2.674149 3.736458 2.518165 8 H 2.137965 2.433784 3.305455 4.192591 3.680256 9 C 3.068490 3.772703 3.350698 4.189211 3.197415 10 H 3.772703 4.614405 3.908755 4.811544 3.473190 11 C 2.527382 3.023749 3.374497 4.280434 3.539325 12 H 3.448529 3.918803 4.338654 5.296121 4.397071 13 H 2.708762 2.821402 3.682024 4.407981 4.099467 14 C 3.350697 3.908755 3.335171 3.889272 3.283720 15 H 3.197414 3.473189 3.283720 3.630391 3.552569 16 H 4.189211 4.811544 3.889272 4.327995 3.630391 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527382 2.708762 3.448529 0.000000 10 H 3.023750 2.821402 3.918803 1.076563 0.000000 11 C 1.561507 2.171518 2.169619 1.508068 2.202254 12 H 2.169619 2.532995 2.421595 2.137965 2.433784 13 H 2.171518 3.055649 2.532995 2.142252 3.052794 14 C 3.374497 3.682024 4.338654 1.316064 2.073090 15 H 3.539325 4.099467 4.397071 2.090854 3.040895 16 H 4.280433 4.407981 5.296121 2.092662 2.418372 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498546 3.305455 2.674149 0.000000 15 H 2.751380 3.680256 2.518165 1.073482 0.000000 16 H 3.481805 4.192592 3.736458 1.073697 1.824034 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): 4.8442686 2.9373563 2.0715518 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 223.7086841281 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688679133 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 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-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 3.12D-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= 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 -0.000711082 -0.000090945 -0.000228553 2 1 0.000040238 -0.000057707 -0.000022366 3 6 -0.002953646 -0.000555068 0.000004973 4 1 -0.000301637 -0.000145615 0.000022937 5 1 -0.000363681 -0.000000550 0.000011116 6 6 0.000266267 0.000637169 -0.000707180 7 1 0.000096380 0.000147686 0.000004104 8 1 0.000050386 0.000065022 -0.000184929 9 6 0.000711081 -0.000090942 0.000228552 10 1 -0.000040238 -0.000057707 0.000022366 11 6 -0.000266269 0.000637169 0.000707180 12 1 -0.000050386 0.000065022 0.000184929 13 1 -0.000096380 0.000147686 -0.000004104 14 6 0.002953649 -0.000555059 -0.000004972 15 1 0.000363681 -0.000000549 -0.000011116 16 1 0.000301637 -0.000145614 -0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953649 RMS 0.000673854 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 = 0.018289025 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 = 7.85558 # 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 0.002063 0.279403 2 1 0 -1.929009 -0.141204 1.262602 3 6 0 -1.661739 1.159580 -0.329124 4 1 0 -2.195239 1.974441 0.122699 5 1 0 -1.248744 1.342681 -1.303056 6 6 0 -0.729669 -1.159323 -0.276982 7 1 0 -0.696952 -1.109534 -1.359517 8 1 0 -1.207989 -2.094088 -0.002929 9 6 0 1.514368 0.002067 -0.279403 10 1 0 1.929010 -0.141199 -1.262602 11 6 0 0.729673 -1.159321 0.276982 12 1 0 1.207996 -2.094085 0.002929 13 1 0 0.696956 -1.109532 1.359517 14 6 0 1.661735 1.159585 0.329124 15 1 0 1.248740 1.342685 1.303056 16 1 0 2.195233 1.974447 -0.122700 --------------------------------------------------------------------- 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 H 2.092467 2.417894 1.073669 0.000000 5 H 2.090930 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201205 2.499757 3.482544 2.753596 7 H 2.142399 3.054691 2.672340 3.735335 2.514163 8 H 2.137154 2.436226 3.301310 4.188481 3.674694 9 C 3.079855 3.775600 3.380823 4.220560 3.237267 10 H 3.775600 4.610962 3.931524 4.837811 3.507372 11 C 2.526764 3.012739 3.385781 4.289449 3.559588 12 H 3.446960 3.904013 4.351088 5.305587 4.421824 13 H 2.700415 2.800489 3.682909 4.405155 4.109549 14 C 3.380822 3.931524 3.388033 3.947512 3.341919 15 H 3.237267 3.507371 3.341919 3.695044 3.609605 16 H 4.220560 4.837811 3.947512 4.397324 3.695044 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526764 2.700415 3.446960 0.000000 10 H 3.012739 2.800490 3.904013 1.076631 0.000000 11 C 1.560946 2.171605 2.169487 1.508023 2.201205 12 H 2.169487 2.540557 2.415992 2.137154 2.436225 13 H 2.171605 3.055508 2.540557 2.142399 3.054691 14 C 3.385781 3.682909 4.351088 1.316005 2.072937 15 H 3.559587 4.109549 4.421824 2.090930 3.040934 16 H 4.289449 4.405155 5.305587 2.092467 2.417894 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499757 3.301310 2.672340 0.000000 15 H 2.753596 3.674694 2.514164 1.073608 0.000000 16 H 3.482544 4.188481 3.735335 1.073669 1.824212 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): 4.8742510 2.8866586 2.0531257 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 223.3454616422 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689126621 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-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. 22 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= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595016 -0.000023416 -0.000203256 2 1 0.000042590 -0.000037050 -0.000024926 3 6 -0.002518273 -0.000533517 -0.000023999 4 1 -0.000252433 -0.000129440 0.000015292 5 1 -0.000319349 -0.000013951 0.000014392 6 6 0.000215478 0.000551877 -0.000574405 7 1 0.000076323 0.000123132 0.000012063 8 1 0.000046274 0.000062358 -0.000151454 9 6 0.000595016 -0.000023413 0.000203256 10 1 -0.000042590 -0.000037050 0.000024926 11 6 -0.000215480 0.000551876 0.000574406 12 1 -0.000046274 0.000062358 0.000151454 13 1 -0.000076324 0.000123132 -0.000012063 14 6 0.002518276 -0.000533509 0.000023999 15 1 0.000319349 -0.000013950 -0.000014392 16 1 0.000252434 -0.000129439 -0.000015292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518276 RMS 0.000575209 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 = 0.021395707 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 = 8.16990 # 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 -1.520205 0.000432 0.278107 2 1 0 -1.924834 -0.147226 1.264893 3 6 0 -1.688671 1.155056 -0.330319 4 1 0 -2.229478 1.962881 0.125371 5 1 0 -1.286657 1.342744 -1.308090 6 6 0 -0.727260 -1.153196 -0.282561 7 1 0 -0.687110 -1.094307 -1.364407 8 1 0 -1.205196 -2.091466 -0.019770 9 6 0 1.520205 0.000437 -0.278107 10 1 0 1.924834 -0.147221 -1.264893 11 6 0 0.727263 -1.153194 0.282561 12 1 0 1.205202 -2.091463 0.019770 13 1 0 0.687114 -1.094305 1.364407 14 6 0 1.688667 1.155061 0.330319 15 1 0 1.286653 1.342747 1.308090 16 1 0 2.229472 1.962887 -0.125371 --------------------------------------------------------------------- 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 H 2.092272 2.417410 1.073642 0.000000 5 H 2.091020 3.040973 1.073721 1.824361 0.000000 6 C 1.507968 2.200176 2.500924 3.483246 2.755784 7 H 2.142511 3.056492 2.670599 3.734265 2.510348 8 H 2.136352 2.438915 3.296983 4.184250 3.668814 9 C 3.090868 3.777690 3.410682 4.251365 3.277366 10 H 3.777690 4.606491 3.953071 4.862476 3.540556 11 C 2.526259 3.001760 3.397113 4.298482 3.579909 12 H 3.445375 3.889410 4.363135 5.314685 4.445936 13 H 2.692722 2.780132 3.684573 4.403193 4.120342 14 C 3.410682 3.953071 3.441345 4.005801 3.401788 15 H 3.277365 3.540556 3.401788 3.761192 3.669648 16 H 4.251365 4.862476 4.005801 4.465994 3.761192 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526259 2.692722 3.445375 0.000000 10 H 3.001760 2.780132 3.889410 1.076696 0.000000 11 C 1.560449 2.171733 2.169368 1.507968 2.200176 12 H 2.169368 2.547767 2.410723 2.136352 2.438915 13 H 2.171733 3.055311 2.547767 2.142511 3.056492 14 C 3.397113 3.684573 4.363135 1.315948 2.072779 15 H 3.579909 4.120342 4.445936 2.091020 3.040973 16 H 4.298482 4.403192 5.314685 2.092272 2.417410 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500924 3.296983 2.670599 0.000000 15 H 2.755784 3.668814 2.510348 1.073721 0.000000 16 H 3.483246 4.184250 3.734265 1.073642 1.824361 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): 4.9058452 2.8368209 2.0348957 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 222.9896477679 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689505988 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-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. 22 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= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492754 0.000043541 -0.000175854 2 1 0.000043685 -0.000017075 -0.000027158 3 6 -0.002125979 -0.000513675 -0.000057259 4 1 -0.000209374 -0.000113385 0.000007277 5 1 -0.000278307 -0.000026969 0.000017117 6 6 0.000165742 0.000471109 -0.000444267 7 1 0.000057215 0.000099293 0.000016230 8 1 0.000040488 0.000057156 -0.000118275 9 6 0.000492753 0.000043543 0.000175854 10 1 -0.000043685 -0.000017075 0.000027158 11 6 -0.000165743 0.000471108 0.000444268 12 1 -0.000040488 0.000057156 0.000118275 13 1 -0.000057215 0.000099293 -0.000016230 14 6 0.002125981 -0.000513669 0.000057259 15 1 0.000278308 -0.000026968 -0.000017117 16 1 0.000209374 -0.000113384 -0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125981 RMS 0.000486475 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 = 0.025011411 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 = 8.48420 # 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 -0.000730 0.276982 2 1 0 -1.919609 -0.151624 1.267710 3 6 0 -1.715754 1.150070 -0.332236 4 1 0 -2.263408 1.951246 0.126939 5 1 0 -1.325585 1.341171 -1.314250 6 6 0 -0.725075 -1.147033 -0.287517 7 1 0 -0.678399 -1.079855 -1.368633 8 1 0 -1.202402 -2.088491 -0.034939 9 6 0 1.525779 -0.000725 -0.276982 10 1 0 1.919609 -0.151619 -1.267710 11 6 0 0.725078 -1.147031 0.287517 12 1 0 1.202409 -2.088488 0.034939 13 1 0 0.678402 -1.079853 1.368633 14 6 0 1.715751 1.150075 0.332236 15 1 0 1.325581 1.341175 1.314250 16 1 0 2.263402 1.951253 -0.126939 --------------------------------------------------------------------- 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 H 2.092085 2.416944 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199200 2.502025 3.483902 2.757890 7 H 2.142572 3.058188 2.668856 3.733170 2.506626 8 H 2.135560 2.441871 3.292445 4.179882 3.662567 9 C 3.101432 3.778828 3.440192 4.281504 3.317663 10 H 3.778828 4.600864 3.973081 4.885153 3.572377 11 C 2.525960 2.990983 3.408582 4.307685 3.600282 12 H 3.443882 3.875326 4.374786 5.323513 4.469186 13 H 2.686005 2.760698 3.687478 4.402682 4.132213 14 C 3.440192 3.973081 3.495247 4.064200 3.463691 15 H 3.317663 3.572376 3.463691 3.829195 3.733322 16 H 4.281504 4.885153 4.064200 4.533923 3.829195 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752332 0.000000 9 C 2.525960 2.686005 3.443882 0.000000 10 H 2.990983 2.760698 3.875326 1.076760 0.000000 11 C 1.560002 2.171887 2.169218 1.507912 2.199200 12 H 2.169218 2.554368 2.405826 2.135560 2.441871 13 H 2.171887 3.055083 2.554367 2.142572 3.058188 14 C 3.408582 3.687478 4.374786 1.315894 2.072629 15 H 3.600281 4.132213 4.469186 2.091123 3.041023 16 H 4.307685 4.402682 5.323513 2.092084 2.416944 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752332 0.000000 14 C 2.502025 3.292445 2.668856 0.000000 15 H 2.757890 3.662567 2.506626 1.073827 0.000000 16 H 3.483902 4.179882 3.733170 1.073615 1.824480 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): 4.9390580 2.7877720 2.0168434 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 222.6398610881 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689824207 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-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. 22 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 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400268 0.000109669 -0.000148762 2 1 0.000045064 0.000002397 -0.000030224 3 6 -0.001773201 -0.000496938 -0.000090460 4 1 -0.000171861 -0.000097131 0.000000154 5 1 -0.000241547 -0.000039901 0.000020716 6 6 0.000119737 0.000395271 -0.000323802 7 1 0.000040114 0.000076965 0.000016701 8 1 0.000033194 0.000049666 -0.000087041 9 6 0.000400267 0.000109670 0.000148762 10 1 -0.000045064 0.000002397 0.000030224 11 6 -0.000119738 0.000395270 0.000323802 12 1 -0.000033194 0.000049666 0.000087041 13 1 -0.000040114 0.000076965 -0.000016701 14 6 0.001773203 -0.000496933 0.000090460 15 1 0.000241547 -0.000039901 -0.000020716 16 1 0.000171862 -0.000097131 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773203 RMS 0.000407759 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 = 0.029733989 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 = 8.79847 # 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 -0.001260 0.276119 2 1 0 -1.912935 -0.153851 1.271283 3 6 0 -1.742964 1.144556 -0.335112 4 1 0 -2.296857 1.939678 0.127025 5 1 0 -1.365733 1.337491 -1.321922 6 6 0 -0.723198 -1.140917 -0.291653 7 1 0 -0.671174 -1.066561 -1.372070 8 1 0 -1.199736 -2.085163 -0.047853 9 6 0 1.530944 -0.001256 -0.276119 10 1 0 1.912935 -0.153845 -1.271283 11 6 0 0.723202 -1.140915 0.291653 12 1 0 1.199743 -2.085159 0.047853 13 1 0 0.671177 -1.066559 1.372070 14 6 0 1.742960 1.144561 0.335112 15 1 0 1.365729 1.337495 1.321922 16 1 0 2.296851 1.939685 -0.127025 --------------------------------------------------------------------- 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 H 2.091912 2.416524 1.073587 0.000000 5 H 2.091241 3.041093 1.073928 1.824574 0.000000 6 C 1.507858 2.198304 2.503037 3.484503 2.759857 7 H 2.142568 3.059792 2.667031 3.731971 2.502877 8 H 2.134785 2.445145 3.287658 4.175357 3.655868 9 C 3.111290 3.778629 3.469126 4.310662 3.358078 10 H 3.778629 4.593682 3.990972 4.905146 3.602265 11 C 2.525911 2.980467 3.420260 4.317165 3.620741 12 H 3.442585 3.862058 4.386028 5.332147 4.491379 13 H 2.680542 2.742413 3.692096 4.404183 4.145607 14 C 3.469126 3.990972 3.549769 4.122576 3.528025 15 H 3.358078 3.602265 3.528024 3.899351 3.801421 16 H 4.310662 4.905146 4.122576 4.600728 3.899351 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680542 3.442585 0.000000 10 H 2.980467 2.742413 3.862058 1.076825 0.000000 11 C 1.559589 2.172046 2.169000 1.507858 2.198304 12 H 2.169000 2.560088 2.401387 2.134785 2.445145 13 H 2.172046 3.054867 2.560088 2.142568 3.059792 14 C 3.420260 3.692096 4.386028 1.315846 2.072499 15 H 3.620741 4.145607 4.491379 2.091241 3.041093 16 H 4.317164 4.404183 5.332147 2.091912 2.416524 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503037 3.287658 2.667031 0.000000 15 H 2.759857 3.655868 2.502878 1.073928 0.000000 16 H 3.484503 4.175357 3.731971 1.073587 1.824574 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): 4.9737850 2.7396275 1.9990396 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 222.2966360629 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690088653 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-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. 22 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= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316714 0.000174976 -0.000124370 2 1 0.000047748 0.000021621 -0.000036243 3 6 -0.001458444 -0.000485018 -0.000119891 4 1 -0.000139763 -0.000080573 -0.000005275 5 1 -0.000210014 -0.000053173 0.000027602 6 6 0.000079687 0.000325036 -0.000218020 7 1 0.000025725 0.000056751 0.000014084 8 1 0.000024848 0.000040377 -0.000059009 9 6 0.000316713 0.000174978 0.000124370 10 1 -0.000047748 0.000021621 0.000036243 11 6 -0.000079688 0.000325036 0.000218020 12 1 -0.000024849 0.000040377 0.000059009 13 1 -0.000025725 0.000056751 -0.000014084 14 6 0.001458446 -0.000485014 0.000119891 15 1 0.000210015 -0.000053172 -0.000027602 16 1 0.000139763 -0.000080573 0.000005275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458446 RMS 0.000339744 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 = 0.036955589 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 = 9.11268 # 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 -0.000971 0.275606 2 1 0 -1.904252 -0.153259 1.275860 3 6 0 -1.770182 1.138455 -0.339182 4 1 0 -2.329481 1.928383 0.125279 5 1 0 -1.407291 1.331170 -1.331510 6 6 0 -0.721715 -1.134965 -0.294776 7 1 0 -0.665784 -1.054880 -1.374608 8 1 0 -1.197368 -2.081498 -0.057899 9 6 0 1.535473 -0.000967 -0.275606 10 1 0 1.904252 -0.153253 -1.275860 11 6 0 0.721718 -1.134962 0.294776 12 1 0 1.197375 -2.081494 0.057899 13 1 0 0.665787 -1.054878 1.374608 14 6 0 1.770178 1.138461 0.339182 15 1 0 1.407287 1.331174 1.331510 16 1 0 2.329475 1.928390 -0.125279 --------------------------------------------------------------------- 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 H 2.091759 2.416173 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197507 2.503935 3.485033 2.761639 7 H 2.142496 3.061323 2.665055 3.730604 2.498985 8 H 2.134041 2.448817 3.282580 4.170657 3.648623 9 C 3.120023 3.776499 3.497096 4.338314 3.398438 10 H 3.776499 4.584319 4.005913 4.921473 3.629453 11 C 2.526107 2.970183 3.432186 4.326966 3.641332 12 H 3.441574 3.849884 4.396833 5.340633 4.512318 13 H 2.676578 2.725393 3.698883 4.408208 4.161004 14 C 3.497096 4.005913 3.604765 4.180543 3.595088 15 H 3.398438 3.629452 3.595088 3.971786 3.874728 16 H 4.338314 4.921473 4.180543 4.665689 3.971786 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526107 2.676578 3.441574 0.000000 10 H 2.970183 2.725393 3.849884 1.076892 0.000000 11 C 1.559190 2.172192 2.168687 1.507806 2.197507 12 H 2.168687 2.564639 2.397541 2.134041 2.448817 13 H 2.172192 3.054712 2.564639 2.142496 3.061323 14 C 3.432186 3.698883 4.396833 1.315806 2.072405 15 H 3.641332 4.161003 4.512318 2.091376 3.041197 16 H 4.326966 4.408208 5.340633 2.091759 2.416173 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503935 3.282580 2.665055 0.000000 15 H 2.761639 3.648624 2.498985 1.074031 0.000000 16 H 3.485033 4.170657 3.730604 1.073557 1.824645 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): 5.0097639 2.6927176 1.9816516 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 221.9626316401 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690307228 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-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. 22 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= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244193 0.000239065 -0.000104512 2 1 0.000052300 0.000040828 -0.000048187 3 6 -0.001181826 -0.000479343 -0.000142888 4 1 -0.000113122 -0.000063901 -0.000008816 5 1 -0.000184539 -0.000067241 0.000040982 6 6 0.000046984 0.000261313 -0.000129823 7 1 0.000014328 0.000039118 0.000009579 8 1 0.000016251 0.000030158 -0.000035064 9 6 0.000244192 0.000239067 0.000104512 10 1 -0.000052300 0.000040828 0.000048187 11 6 -0.000046985 0.000261313 0.000129823 12 1 -0.000016251 0.000030158 0.000035064 13 1 -0.000014328 0.000039118 -0.000009580 14 6 0.001181827 -0.000479340 0.000142888 15 1 0.000184539 -0.000067240 -0.000040982 16 1 0.000113122 -0.000063900 0.000008816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181827 RMS 0.000283587 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 = 0.049321208 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 = 9.42681 # 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 0.000328 0.275510 2 1 0 -1.892971 -0.149191 1.281627 3 6 0 -1.797175 1.131740 -0.344626 4 1 0 -2.360778 1.917618 0.121430 5 1 0 -1.450312 1.321703 -1.343313 6 6 0 -0.720700 -1.129328 -0.296714 7 1 0 -0.662539 -1.045303 -1.376154 8 1 0 -1.195490 -2.077536 -0.064490 9 6 0 1.539094 0.000333 -0.275510 10 1 0 1.892971 -0.149186 -1.281627 11 6 0 0.720703 -1.129326 0.296714 12 1 0 1.195496 -2.077532 0.064490 13 1 0 0.662542 -1.045301 1.376154 14 6 0 1.797171 1.131745 0.344626 15 1 0 1.450308 1.321708 1.343313 16 1 0 2.360772 1.917626 -0.121430 --------------------------------------------------------------------- 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 H 2.091627 2.415906 1.073527 0.000000 5 H 2.091530 3.041346 1.074140 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 3.485482 2.763197 7 H 2.142355 3.062806 2.662887 3.729031 2.494871 8 H 2.133350 2.452962 3.277187 4.165779 3.640762 9 C 3.127118 3.771751 3.523571 4.363777 3.438426 10 H 3.771751 4.572049 4.016954 4.933014 3.653062 11 C 2.526510 2.960070 3.444335 4.337064 3.662040 12 H 3.440933 3.839082 4.407140 5.348977 4.531778 13 H 2.674316 2.709722 3.708207 4.415166 4.178799 14 C 3.523570 4.016954 3.659835 4.237446 3.664883 15 H 3.438426 3.653062 3.664883 4.046292 3.953675 16 H 4.363776 4.933014 4.237446 4.727791 4.046292 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526510 2.674316 3.440933 0.000000 10 H 2.960070 2.709722 3.839082 1.076967 0.000000 11 C 1.558781 2.172304 2.168263 1.507758 2.196827 12 H 2.168263 2.567732 2.394463 2.133350 2.452962 13 H 2.172304 3.054675 2.567732 2.142355 3.062806 14 C 3.444335 3.708207 4.407140 1.315776 2.072356 15 H 3.662040 4.178799 4.531778 2.091530 3.041346 16 H 4.337064 4.415166 5.348977 2.091627 2.415906 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277187 2.662887 0.000000 15 H 2.763197 3.640762 2.494871 1.074140 0.000000 16 H 3.485482 4.165779 3.729031 1.073527 1.824701 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): 5.0465509 2.6475781 1.9649304 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 221.6424217262 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690488270 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-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. 22 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= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186175 0.000300240 -0.000089950 2 1 0.000058844 0.000059893 -0.000069152 3 6 -0.000944463 -0.000479993 -0.000158247 4 1 -0.000091787 -0.000047802 -0.000011041 5 1 -0.000165600 -0.000082229 0.000064066 6 6 0.000022056 0.000204984 -0.000060320 7 1 0.000005750 0.000024443 0.000005118 8 1 0.000008567 0.000020462 -0.000015835 9 6 0.000186174 0.000300241 0.000089950 10 1 -0.000058844 0.000059893 0.000069152 11 6 -0.000022057 0.000204984 0.000060320 12 1 -0.000008567 0.000020462 0.000015835 13 1 -0.000005750 0.000024443 -0.000005118 14 6 0.000944465 -0.000479990 0.000158247 15 1 0.000165601 -0.000082229 -0.000064066 16 1 0.000091787 -0.000047802 0.000011041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944465 RMS 0.000240558 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 = 0.070608267 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 = 9.74085 # 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 0.002775 0.275843 2 1 0 -1.878691 -0.141175 1.288592 3 6 0 -1.823609 1.124433 -0.351486 4 1 0 -2.390191 1.907648 0.115376 5 1 0 -1.494595 1.308775 -1.357365 6 6 0 -0.720198 -1.124163 -0.297361 7 1 0 -0.661617 -1.038252 -1.376667 8 1 0 -1.194264 -2.073339 -0.067213 9 6 0 1.541568 0.002779 -0.275843 10 1 0 1.878691 -0.141169 -1.288592 11 6 0 0.720202 -1.124161 0.297361 12 1 0 1.194270 -2.073336 0.067213 13 1 0 0.661620 -1.038250 1.376667 14 6 0 1.823605 1.124439 0.351486 15 1 0 1.494591 1.308780 1.357365 16 1 0 2.390185 1.907655 -0.115376 --------------------------------------------------------------------- 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 H 2.091519 2.415727 1.073499 0.000000 5 H 2.091701 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196273 2.505320 3.485843 2.764505 7 H 2.142158 3.064249 2.660532 3.727262 2.490534 8 H 2.132735 2.457622 3.271488 4.160749 3.632270 9 C 3.132105 3.763821 3.547991 4.386376 3.477585 10 H 3.763821 4.556292 4.023300 4.938839 3.672347 11 C 2.527063 2.950092 3.456609 4.347358 3.682746 12 H 3.440722 3.829896 4.416857 5.357136 4.549516 13 H 2.673870 2.695492 3.720225 4.425236 4.199133 14 C 3.547991 4.023300 3.714342 4.292463 3.736924 15 H 3.477585 3.672347 3.736924 4.122221 4.037944 16 H 4.386376 4.938839 4.292463 4.785941 4.122221 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527063 2.673870 3.440722 0.000000 10 H 2.950092 2.695492 3.829896 1.077048 0.000000 11 C 1.558347 2.172366 2.167725 1.507713 2.196273 12 H 2.167725 2.569145 2.392314 2.132735 2.457622 13 H 2.172366 3.054801 2.569145 2.142158 3.064249 14 C 3.456609 3.720225 4.416857 1.315753 2.072354 15 H 3.682746 4.199133 4.549516 2.091701 3.041541 16 H 4.347358 4.425236 5.357136 2.091519 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271488 2.660532 0.000000 15 H 2.764505 3.632270 2.490534 1.074255 0.000000 16 H 3.485843 4.160749 3.727262 1.073499 1.824748 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): 5.0835888 2.6048423 1.9491522 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 221.3414883504 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690640127 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-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. 22 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= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144956 0.000354567 -0.000080230 2 1 0.000066900 0.000077903 -0.000100331 3 6 -0.000747566 -0.000484481 -0.000166317 4 1 -0.000075030 -0.000033509 -0.000013067 5 1 -0.000152849 -0.000097375 0.000097877 6 6 0.000004293 0.000156625 -0.000009208 7 1 -0.000000546 0.000013000 0.000003077 8 1 0.000003173 0.000013268 -0.000001714 9 6 0.000144955 0.000354568 0.000080230 10 1 -0.000066900 0.000077903 0.000100331 11 6 -0.000004294 0.000156625 0.000009208 12 1 -0.000003173 0.000013268 0.000001714 13 1 0.000000546 0.000013000 -0.000003077 14 6 0.000747568 -0.000484479 0.000166316 15 1 0.000152850 -0.000097374 -0.000097877 16 1 0.000075030 -0.000033508 0.000013067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747568 RMS 0.000211085 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 = 0.103585862 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 = 10.05486 # 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 -1.542778 0.006391 0.276545 2 1 0 -1.861381 -0.129126 1.296516 3 6 0 -1.849156 1.116614 -0.359617 4 1 0 -2.417311 1.898643 0.107261 5 1 0 -1.539708 1.292411 -1.373330 6 6 0 -0.720200 -1.119573 -0.296740 7 1 0 -0.662962 -1.033903 -1.376189 8 1 0 -1.193763 -2.068978 -0.066036 9 6 0 1.542778 0.006396 -0.276545 10 1 0 1.861382 -0.129121 -1.296516 11 6 0 0.720203 -1.119570 0.296740 12 1 0 1.193770 -2.068975 0.066036 13 1 0 0.662965 -1.033901 1.376189 14 6 0 1.849153 1.116619 0.359617 15 1 0 1.539704 1.292416 1.373330 16 1 0 2.417306 1.898650 -0.107261 --------------------------------------------------------------------- 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 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091876 3.041762 1.074373 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 3.486120 2.765557 7 H 2.141919 3.065645 2.658044 3.725345 2.486047 8 H 2.132213 2.462780 3.265536 4.155613 3.623207 9 C 3.134736 3.752491 3.569972 4.405703 3.515465 10 H 3.752491 4.536824 4.024639 4.938586 3.687013 11 C 2.527703 2.940256 3.468851 4.357696 3.703240 12 H 3.440952 3.822439 4.425895 5.365035 4.565368 13 H 2.675206 2.682776 3.734767 4.438254 4.221771 14 C 3.569972 4.024639 3.767596 4.344877 3.810299 15 H 3.515465 3.687013 3.810299 4.198620 4.126368 16 H 4.405703 4.938586 4.344877 4.839374 4.198620 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 C 2.527703 2.675206 3.440952 0.000000 10 H 2.940256 2.682776 3.822439 1.077132 0.000000 11 C 1.557877 2.172366 2.167083 1.507676 2.195847 12 H 2.167083 2.568820 2.391183 2.132213 2.462780 13 H 2.172366 3.055104 2.568820 2.141919 3.065645 14 C 3.468851 3.734767 4.425895 1.315737 2.072388 15 H 3.703240 4.221771 4.565368 2.091876 3.041762 16 H 4.357696 4.438254 5.365035 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265536 2.658044 0.000000 15 H 2.765557 3.623207 2.486047 1.074373 0.000000 16 H 3.486120 4.155613 3.725345 1.073474 1.824789 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): 5.1204082 2.5650114 1.9345164 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 221.0643395950 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690770402 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 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-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= 4.16D-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= 1.07D-12 1.18D-07. 22 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= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119681 0.000397077 -0.000074182 2 1 0.000075108 0.000093145 -0.000139007 3 6 -0.000590970 -0.000488430 -0.000168443 4 1 -0.000061733 -0.000022351 -0.000015884 5 1 -0.000144661 -0.000110869 0.000139271 6 6 -0.000007710 0.000116486 0.000025260 7 1 -0.000005223 0.000004795 0.000005076 8 1 0.000000959 0.000010145 0.000007381 9 6 0.000119680 0.000397078 0.000074182 10 1 -0.000075108 0.000093145 0.000139007 11 6 0.000007709 0.000116486 -0.000025260 12 1 -0.000000959 0.000010145 -0.000007381 13 1 0.000005223 0.000004795 -0.000005076 14 6 0.000590972 -0.000488429 0.000168443 15 1 0.000144661 -0.000110869 -0.000139271 16 1 0.000061733 -0.000022350 0.000015884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590972 RMS 0.000193541 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 = 0.146736081 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 = 10.36889 # 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 0.011073 0.277484 2 1 0 -1.841393 -0.113403 1.304966 3 6 0 -1.873636 1.108384 -0.368714 4 1 0 -2.442061 1.890615 0.097450 5 1 0 -1.585164 1.272977 -1.390580 6 6 0 -0.720634 -1.115565 -0.295017 7 1 0 -0.666267 -1.032098 -1.374846 8 1 0 -1.193941 -2.064504 -0.061367 9 6 0 1.542784 0.011077 -0.277484 10 1 0 1.841393 -0.113398 -1.304966 11 6 0 0.720638 -1.115563 0.295017 12 1 0 1.193947 -2.064500 0.061367 13 1 0 0.666270 -1.032096 1.374846 14 6 0 1.873633 1.108389 0.368714 15 1 0 1.585160 1.272982 1.390580 16 1 0 2.442055 1.890622 -0.097450 --------------------------------------------------------------------- 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 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092040 3.041984 1.074484 1.824824 0.000000 6 C 1.507648 2.195534 2.506151 3.486324 2.766370 7 H 2.141654 3.066971 2.655504 3.723352 2.481529 8 H 2.131790 2.468370 3.259396 4.150420 3.613673 9 C 3.135080 3.737953 3.589475 4.421790 3.551821 10 H 3.737954 4.513829 4.021288 4.932627 3.697385 11 C 2.528378 2.930584 3.480910 4.367928 3.723315 12 H 3.441571 3.816622 4.434211 5.372596 4.579340 13 H 2.678120 2.671564 3.751370 4.453729 4.246162 14 C 3.589475 4.021288 3.819139 4.394391 3.884003 15 H 3.551821 3.697385 3.884002 4.274595 4.217321 16 H 4.421790 4.932627 4.394391 4.888003 4.274595 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528378 2.678120 3.441571 0.000000 10 H 2.930584 2.671564 3.816622 1.077209 0.000000 11 C 1.557371 2.172306 2.166358 1.507648 2.195534 12 H 2.166358 2.566897 2.391040 2.131790 2.468370 13 H 2.172306 3.055563 2.566897 2.141654 3.066971 14 C 3.480910 3.751370 4.434211 1.315723 2.072440 15 H 3.723315 4.246162 4.579340 2.092040 3.041984 16 H 4.367928 4.453729 5.372596 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259396 2.655504 0.000000 15 H 2.766370 3.613673 2.481529 1.074484 0.000000 16 H 3.486324 4.150420 3.723352 1.073453 1.824824 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): 5.1568585 2.5282265 1.9210537 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 220.8126531315 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690885225 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 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 4.07D-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= 1.10D-12 1.23D-07. 21 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 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106697 0.000424936 -0.000070846 2 1 0.000081590 0.000103991 -0.000179236 3 6 -0.000471565 -0.000488374 -0.000165989 4 1 -0.000050987 -0.000014914 -0.000019619 5 1 -0.000138563 -0.000120757 0.000181860 6 6 -0.000015552 0.000084608 0.000046202 7 1 -0.000008737 -0.000000547 0.000010707 8 1 0.000001635 0.000011055 0.000012229 9 6 0.000106696 0.000424937 0.000070846 10 1 -0.000081590 0.000103991 0.000179236 11 6 0.000015551 0.000084608 -0.000046202 12 1 -0.000001635 0.000011055 -0.000012229 13 1 0.000008737 -0.000000547 -0.000010707 14 6 0.000471566 -0.000488373 0.000165989 15 1 0.000138563 -0.000120756 -0.000181860 16 1 0.000050987 -0.000014914 0.000019619 ------------------------------------------------------------------- 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 = 0.193903784 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 = 10.68301 # 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 0.016636 0.278499 2 1 0 -1.819285 -0.094633 1.313452 3 6 0 -1.897071 1.099830 -0.378424 4 1 0 -2.464693 1.883417 0.086401 5 1 0 -1.630614 1.251017 -1.408409 6 6 0 -0.721397 -1.112060 -0.292439 7 1 0 -0.671080 -1.032415 -1.372818 8 1 0 -1.194663 -2.059933 -0.053907 9 6 0 1.541775 0.016641 -0.278499 10 1 0 1.819285 -0.094628 -1.313452 11 6 0 0.721400 -1.112058 0.292439 12 1 0 1.194669 -2.059929 0.053907 13 1 0 0.671083 -1.032413 1.372818 14 6 0 1.897067 1.099836 0.378424 15 1 0 1.630610 1.251021 1.408409 16 1 0 2.464687 1.883424 -0.086401 --------------------------------------------------------------------- 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 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 3.486472 2.766984 7 H 2.141371 3.068201 2.652988 3.721350 2.477102 8 H 2.131459 2.474313 3.253120 4.145198 3.603764 9 C 3.133453 3.720674 3.606791 4.435064 3.586702 10 H 3.720674 4.487741 4.014014 4.921861 3.704265 11 C 2.529052 2.921079 3.492692 4.377957 3.742856 12 H 3.442484 3.812186 4.441829 5.379774 4.591618 13 H 2.682308 2.661745 3.769446 4.471021 4.271661 14 C 3.606791 4.014014 3.868889 4.441197 3.957292 15 H 3.586702 3.704265 3.957292 4.349614 4.309298 16 H 4.435064 4.921861 4.441197 4.932408 4.349614 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529052 2.682308 3.442484 0.000000 10 H 2.921079 2.661745 3.812186 1.077274 0.000000 11 C 1.556838 2.172193 2.165576 1.507629 2.195314 12 H 2.165576 2.563659 2.391764 2.131459 2.474313 13 H 2.172193 3.056128 2.563659 2.141371 3.068201 14 C 3.492692 3.769446 4.441829 1.315710 2.072495 15 H 3.742856 4.271661 4.591618 2.092187 3.042186 16 H 4.377957 4.471021 5.379774 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253120 2.652988 0.000000 15 H 2.766984 3.603764 2.477102 1.074582 0.000000 16 H 3.486472 4.145198 3.721350 1.073436 1.824849 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): 5.1931704 2.4942393 1.9086256 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 220.5849021884 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690988955 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 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 4.15D-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. 22 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= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101736 0.000439348 -0.000069805 2 1 0.000084974 0.000109928 -0.000215492 3 6 -0.000383030 -0.000483795 -0.000159894 4 1 -0.000042367 -0.000010707 -0.000023617 5 1 -0.000132429 -0.000126145 0.000219910 6 6 -0.000020486 0.000060600 0.000057395 7 1 -0.000011268 -0.000003686 0.000017968 8 1 0.000003978 0.000014457 0.000014088 9 6 0.000101734 0.000439348 0.000069805 10 1 -0.000084974 0.000109928 0.000215492 11 6 0.000020486 0.000060600 -0.000057395 12 1 -0.000003978 0.000014457 -0.000014088 13 1 0.000011268 -0.000003686 -0.000017968 14 6 0.000383031 -0.000483794 0.000159894 15 1 0.000132430 -0.000126144 -0.000219910 16 1 0.000042367 -0.000010707 0.000023617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483795 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 = 0.238465687 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 = 10.99721 # 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 0.022888 0.279446 2 1 0 -1.795630 -0.073478 1.321552 3 6 0 -1.919624 1.091007 -0.388435 4 1 0 -2.485644 1.876830 0.074531 5 1 0 -1.675894 1.227064 -1.426215 6 6 0 -0.722380 -1.108932 -0.289260 7 1 0 -0.676941 -1.034351 -1.370283 8 1 0 -1.195772 -2.055256 -0.044398 9 6 0 1.539985 0.022893 -0.279446 10 1 0 1.795630 -0.073472 -1.321552 11 6 0 0.722383 -1.108929 0.289260 12 1 0 1.195778 -2.055253 0.044398 13 1 0 0.676945 -1.034349 1.370283 14 6 0 1.919620 1.091013 0.388435 15 1 0 1.675890 1.227069 1.426215 16 1 0 2.485638 1.876837 -0.074531 --------------------------------------------------------------------- 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 H 2.091258 2.415549 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506583 3.486576 2.767441 7 H 2.141075 3.069318 2.650553 3.719390 2.472859 8 H 2.131207 2.480544 3.246736 4.139953 3.593544 9 C 3.130269 3.701190 3.622381 4.446130 3.620358 10 H 3.701190 4.459052 4.003727 4.907344 3.708615 11 C 2.529707 2.911731 3.504168 4.387745 3.761842 12 H 3.443591 3.808815 4.448823 5.386561 4.602478 13 H 2.687463 2.653163 3.788455 4.489532 4.297701 14 C 3.622381 4.003727 3.917055 4.485799 4.029787 15 H 3.620358 3.708615 4.029787 4.423529 4.401229 16 H 4.446130 4.907344 4.485799 4.973516 4.423529 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 2.529707 2.687463 3.443591 0.000000 10 H 2.911731 2.653163 3.808815 1.077324 0.000000 11 C 1.556286 2.172039 2.164759 1.507621 2.195164 12 H 2.164759 2.559422 2.393198 2.131207 2.480544 13 H 2.172039 3.056748 2.559422 2.141075 3.069318 14 C 3.504168 3.788455 4.448823 1.315700 2.072548 15 H 3.761842 4.297701 4.602478 2.092316 3.042362 16 H 4.387745 4.489532 5.386561 2.091258 2.415549 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246736 2.650553 0.000000 15 H 2.767441 3.593544 2.472859 1.074664 0.000000 16 H 3.486576 4.139953 3.719390 1.073421 1.824864 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): 5.2298179 2.4625804 1.8970025 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 220.3775607942 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691084396 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 3.45D-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= 4.23D-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. 22 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= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101587 0.000444021 -0.000070835 2 1 0.000084946 0.000111570 -0.000245235 3 6 -0.000317400 -0.000476170 -0.000150827 4 1 -0.000035649 -0.000008692 -0.000027147 5 1 -0.000125180 -0.000127386 0.000250918 6 6 -0.000023360 0.000043370 0.000062244 7 1 -0.000012900 -0.000005316 0.000024913 8 1 0.000006749 0.000018602 0.000014160 9 6 0.000101586 0.000444022 0.000070835 10 1 -0.000084946 0.000111570 0.000245235 11 6 0.000023360 0.000043370 -0.000062244 12 1 -0.000006750 0.000018602 -0.000014160 13 1 0.000012900 -0.000005316 -0.000024913 14 6 0.000317401 -0.000476169 0.000150827 15 1 0.000125180 -0.000127386 -0.000250918 16 1 0.000035650 -0.000008692 0.000027147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476170 RMS 0.000176443 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 = 0.277112560 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 = 11.31148 # 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 0.029668 0.280209 2 1 0 -1.770901 -0.050491 1.328952 3 6 0 -1.941501 1.081940 -0.398517 4 1 0 -2.505364 1.870634 0.062160 5 1 0 -1.720963 1.201544 -1.443556 6 6 0 -0.723497 -1.106054 -0.285693 7 1 0 -0.683476 -1.037453 -1.367387 8 1 0 -1.197129 -2.050451 -0.033472 9 6 0 1.537633 0.029673 -0.280209 10 1 0 1.770901 -0.050486 -1.328952 11 6 0 0.723500 -1.106052 0.285693 12 1 0 1.197135 -2.050448 0.033472 13 1 0 0.683479 -1.037451 1.367387 14 6 0 1.941498 1.081946 0.398517 15 1 0 1.720960 1.201549 1.443556 16 1 0 2.505359 1.870641 -0.062160 --------------------------------------------------------------------- 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 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767778 7 H 2.140772 3.070315 2.648238 3.717506 2.468864 8 H 2.131018 2.487018 3.240251 4.134675 3.583045 9 C 3.125913 3.679976 3.636707 4.455579 3.653096 10 H 3.679976 4.428184 3.991244 4.890024 3.711311 11 C 2.530339 2.902523 3.515350 4.397294 3.780305 12 H 3.444810 3.806223 4.455279 5.392977 4.612197 13 H 2.693332 2.645666 3.807987 4.508802 4.323869 14 C 3.636707 3.991244 3.963956 4.528769 4.101361 15 H 3.653096 3.711311 4.101361 4.496415 4.492466 16 H 4.455579 4.890024 4.528769 5.012265 4.496415 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530339 2.693332 3.444810 0.000000 10 H 2.902523 2.645666 3.806223 1.077358 0.000000 11 C 1.555726 2.171857 2.163925 1.507623 2.195073 12 H 2.163925 2.554460 2.395199 2.131018 2.487018 13 H 2.171857 3.057378 2.554460 2.140772 3.070315 14 C 3.515350 3.807987 4.455279 1.315696 2.072597 15 H 3.780305 4.323869 4.612197 2.092432 3.042514 16 H 4.397294 4.508802 5.392977 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240251 2.648238 0.000000 15 H 2.767778 3.583045 2.468864 1.074732 0.000000 16 H 3.486649 4.134675 3.717506 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2673357 2.4327526 1.8859488 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 220.1866509693 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691173199 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 3.50D-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= 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= 4.32D-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. 22 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= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104361 0.000442589 -0.000073583 2 1 0.000081947 0.000109959 -0.000268538 3 6 -0.000267035 -0.000467008 -0.000139333 4 1 -0.000030521 -0.000007922 -0.000029837 5 1 -0.000116564 -0.000125398 0.000275109 6 6 -0.000024759 0.000031346 0.000063184 7 1 -0.000013757 -0.000005981 0.000030564 8 1 0.000009245 0.000022414 0.000013269 9 6 0.000104360 0.000442589 0.000073583 10 1 -0.000081948 0.000109959 0.000268538 11 6 0.000024759 0.000031346 -0.000063184 12 1 -0.000009245 0.000022414 -0.000013269 13 1 0.000013757 -0.000005981 -0.000030564 14 6 0.000267036 -0.000467007 0.000139333 15 1 0.000116564 -0.000125397 -0.000275110 16 1 0.000030521 -0.000007922 0.000029837 ------------------------------------------------------------------- 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 = 0.309910092 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 = 11.62578 # 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 0.036857 0.280712 2 1 0 -1.745454 -0.026085 1.335439 3 6 0 -1.962890 1.072638 -0.408517 4 1 0 -2.524232 1.864650 0.049506 5 1 0 -1.765832 1.174763 -1.460138 6 6 0 -0.724686 -1.103326 -0.281890 7 1 0 -0.690410 -1.041372 -1.364241 8 1 0 -1.198631 -2.045495 -0.021598 9 6 0 1.534890 0.036861 -0.280712 10 1 0 1.745454 -0.026080 -1.335439 11 6 0 0.724689 -1.103324 0.281890 12 1 0 1.198637 -2.045492 0.021598 13 1 0 0.690413 -1.041370 1.364241 14 6 0 1.962887 1.072644 0.408517 15 1 0 1.765828 1.174768 1.460138 16 1 0 2.524226 1.864657 -0.049507 --------------------------------------------------------------------- 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 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.140465 3.071188 2.646063 3.715716 2.465153 8 H 2.130880 2.493709 3.233659 4.129347 3.572278 9 C 3.120696 3.657398 3.650155 4.463891 3.685190 10 H 3.657398 4.395455 3.977207 4.870641 3.713044 11 C 2.530951 2.893444 3.526266 4.406626 3.798293 12 H 3.446082 3.804188 4.461276 5.399049 4.621001 13 H 2.699738 2.639144 3.827756 4.528512 4.349884 14 C 3.650155 3.977207 4.009896 4.570601 4.172006 15 H 3.685190 3.713044 4.172006 4.568416 4.582644 16 H 4.463891 4.870641 4.570601 5.049428 4.568416 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530951 2.699738 3.446082 0.000000 10 H 2.893444 2.639144 3.804188 1.077381 0.000000 11 C 1.555164 2.171656 2.163089 1.507636 2.195032 12 H 2.163089 2.548981 2.397657 2.130880 2.493709 13 H 2.171656 3.057987 2.548981 2.140465 3.071188 14 C 3.526266 3.827756 4.461276 1.315699 2.072645 15 H 3.798293 4.349884 4.621001 2.092539 3.042647 16 H 4.406626 4.528512 5.399049 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233659 2.646063 0.000000 15 H 2.768021 3.572278 2.465153 1.074787 0.000000 16 H 3.486699 4.129347 3.715716 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062056 2.4043388 1.8752683 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 220.0086929083 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691256211 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 3.54D-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= 4.41D-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. 22 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= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109096 0.000437378 -0.000077554 2 1 0.000076631 0.000106000 -0.000286604 3 6 -0.000225696 -0.000456955 -0.000125789 4 1 -0.000026566 -0.000007773 -0.000031634 5 1 -0.000106669 -0.000121043 0.000293846 6 6 -0.000025097 0.000022932 0.000061672 7 1 -0.000013993 -0.000006034 0.000034755 8 1 0.000011238 0.000025495 0.000011856 9 6 0.000109095 0.000437378 0.000077554 10 1 -0.000076631 0.000106000 0.000286604 11 6 0.000025097 0.000022932 -0.000061672 12 1 -0.000011239 0.000025495 -0.000011856 13 1 0.000013993 -0.000006034 -0.000034755 14 6 0.000225697 -0.000456954 0.000125789 15 1 0.000106670 -0.000121043 -0.000293846 16 1 0.000026566 -0.000007772 0.000031634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338666627 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 = 11.94008 # 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 -1.531884 0.044370 0.280899 2 1 0 -1.719548 -0.000553 1.340871 3 6 0 -1.983933 1.063103 -0.418333 4 1 0 -2.542531 1.858745 0.036713 5 1 0 -1.810516 1.146930 -1.475767 6 6 0 -0.725904 -1.100669 -0.277959 7 1 0 -0.697553 -1.045855 -1.360920 8 1 0 -1.200207 -2.040368 -0.009107 9 6 0 1.531884 0.044375 -0.280899 10 1 0 1.719548 -0.000548 -1.340871 11 6 0 0.725908 -1.100667 0.277959 12 1 0 1.200213 -2.040365 0.009107 13 1 0 0.697556 -1.045853 1.360920 14 6 0 1.983930 1.063109 0.418333 15 1 0 1.810513 1.146936 1.475767 16 1 0 2.542525 1.858752 -0.036713 --------------------------------------------------------------------- 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 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506840 3.486729 2.768181 7 H 2.140156 3.071938 2.644040 3.714030 2.461744 8 H 2.130786 2.500601 3.226953 4.123956 3.561241 9 C 3.114851 3.633726 3.663013 4.471429 3.716851 10 H 3.633726 4.361092 3.962095 4.849744 3.714331 11 C 2.531550 2.884490 3.536942 4.415768 3.815848 12 H 3.447368 3.802556 4.466878 5.404808 4.629059 13 H 2.706555 2.633524 3.847573 4.548448 4.375560 14 C 3.663013 3.962095 4.055113 4.611671 4.241752 15 H 3.716851 3.714331 4.241752 4.639670 4.671553 16 H 4.471429 4.849744 4.611671 5.085586 4.639670 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086406 1.751889 0.000000 9 C 2.531550 2.706555 3.447368 0.000000 10 H 2.884490 2.633524 3.802556 1.077393 0.000000 11 C 1.554607 2.171445 2.162259 1.507661 2.195039 12 H 2.162259 2.543136 2.400488 2.130786 2.500601 13 H 2.171445 3.058553 2.543136 2.140156 3.071938 14 C 3.536942 3.847573 4.466878 1.315709 2.072694 15 H 3.815848 4.375560 4.629059 2.092642 3.042769 16 H 4.415768 4.548448 5.404808 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226953 2.644040 0.000000 15 H 2.768181 3.561241 2.461744 1.074834 0.000000 16 H 3.486729 4.123956 3.714030 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468220 2.3770260 1.8648139 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 219.8409726311 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691333693 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 3.57D-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= 4.50D-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. 22 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= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115373 0.000429447 -0.000082221 2 1 0.000069535 0.000100283 -0.000300703 3 6 -0.000188695 -0.000445873 -0.000110352 4 1 -0.000023370 -0.000007890 -0.000032617 5 1 -0.000095608 -0.000114899 0.000308537 6 6 -0.000024641 0.000016810 0.000058441 7 1 -0.000013744 -0.000005680 0.000037672 8 1 0.000012745 0.000027802 0.000010110 9 6 0.000115371 0.000429447 0.000082221 10 1 -0.000069535 0.000100282 0.000300703 11 6 0.000024641 0.000016810 -0.000058441 12 1 -0.000012745 0.000027802 -0.000010110 13 1 0.000013744 -0.000005680 -0.000037672 14 6 0.000188696 -0.000445873 0.000110352 15 1 0.000095609 -0.000114898 -0.000308537 16 1 0.000023370 -0.000007890 0.000032617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365916824 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 = 12.25440 # 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 0.052147 0.280736 2 1 0 -1.693380 0.025895 1.345151 3 6 0 -2.004736 1.053335 -0.427899 4 1 0 -2.560472 1.852820 0.023874 5 1 0 -1.855026 1.118198 -1.490317 6 6 0 -0.727124 -1.098027 -0.273977 7 1 0 -0.704773 -1.050720 -1.357481 8 1 0 -1.201807 -2.035055 0.003766 9 6 0 1.528713 0.052152 -0.280736 10 1 0 1.693380 0.025900 -1.345151 11 6 0 0.727127 -1.098024 0.273977 12 1 0 1.201813 -2.035052 -0.003766 13 1 0 0.704776 -1.050718 1.357481 14 6 0 2.004733 1.053341 0.427899 15 1 0 1.855023 1.118203 1.490317 16 1 0 2.560467 1.852828 -0.023874 --------------------------------------------------------------------- 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 H 2.091155 2.415632 1.073368 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 3.486744 2.768266 7 H 2.139848 3.072566 2.642173 3.712453 2.458645 8 H 2.130726 2.507683 3.220122 4.118489 3.549927 9 C 3.108553 3.609166 3.675499 4.478463 3.748231 10 H 3.609166 4.325258 3.946269 4.827745 3.715558 11 C 2.532144 2.875667 3.547401 4.424743 3.833000 12 H 3.448640 3.801213 4.472134 5.410278 4.636495 13 H 2.713700 2.628763 3.867309 4.568467 4.400765 14 C 3.675499 3.946269 4.099785 4.652258 4.310627 15 H 3.748231 3.715558 4.310627 4.710278 4.759059 16 H 4.478463 4.827745 4.652258 5.121162 4.710278 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532144 2.713700 3.448640 0.000000 10 H 2.875667 2.628763 3.801213 1.077397 0.000000 11 C 1.554059 2.171228 2.161441 1.507697 2.195091 12 H 2.161441 2.537031 2.403632 2.130726 2.507683 13 H 2.171228 3.059060 2.537031 2.139848 3.072566 14 C 3.547401 3.867309 4.472134 1.315727 2.072747 15 H 3.833000 4.400765 4.636495 2.092742 3.042882 16 H 4.424743 4.568467 5.410278 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220122 2.642173 0.000000 15 H 2.768266 3.549927 2.458645 1.074873 0.000000 16 H 3.486744 4.118489 3.712453 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895046 2.3505855 1.8544778 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 219.6814217737 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691405439 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 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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. 22 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= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123063 0.000419028 -0.000087100 2 1 0.000061002 0.000093116 -0.000311734 3 6 -0.000152613 -0.000433189 -0.000092981 4 1 -0.000020586 -0.000008077 -0.000032863 5 1 -0.000083415 -0.000107265 0.000320195 6 6 -0.000023542 0.000012015 0.000053778 7 1 -0.000013099 -0.000005021 0.000039547 8 1 0.000013845 0.000029393 0.000008085 9 6 0.000123062 0.000419029 0.000087100 10 1 -0.000061002 0.000093115 0.000311734 11 6 0.000023542 0.000012015 -0.000053778 12 1 -0.000013845 0.000029393 -0.000008085 13 1 0.000013099 -0.000005021 -0.000039547 14 6 0.000152614 -0.000433189 0.000092981 15 1 0.000083415 -0.000107265 -0.000320195 16 1 0.000020586 -0.000008077 0.000032863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433189 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 = 0.394377681 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 = 12.56871 # 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 0.060141 0.280196 2 1 0 -1.667112 0.053089 1.348212 3 6 0 -2.025382 1.043335 -0.437167 4 1 0 -2.578223 1.846799 0.011056 5 1 0 -1.899362 1.088683 -1.503697 6 6 0 -0.728324 -1.095354 -0.270000 7 1 0 -0.711969 -1.055825 -1.353967 8 1 0 -1.203397 -2.029545 0.016840 9 6 0 1.525455 0.060146 -0.280196 10 1 0 1.667112 0.053094 -1.348212 11 6 0 0.728327 -1.095351 0.270000 12 1 0 1.203403 -2.029542 -0.016840 13 1 0 0.711972 -1.055823 1.353967 14 6 0 2.025379 1.043341 0.437167 15 1 0 1.899359 1.088689 1.503697 16 1 0 2.578217 1.846807 -0.011056 --------------------------------------------------------------------- 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 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.139540 3.073071 2.640464 3.710987 2.455857 8 H 2.130697 2.514946 3.213156 4.112934 3.538325 9 C 3.101951 3.583888 3.687784 4.485213 3.779446 10 H 3.583888 4.288094 3.930024 4.804982 3.717036 11 C 2.532746 2.866982 3.557665 4.433574 3.849773 12 H 3.449880 3.800076 4.477086 5.415486 4.643406 13 H 2.721110 2.624835 3.886867 4.588465 4.425405 14 C 3.687784 3.930024 4.144047 4.692576 4.378653 15 H 3.779446 3.717036 4.378653 4.780318 4.845069 16 H 4.485213 4.804982 4.692576 5.156487 4.780318 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532746 2.721110 3.449880 0.000000 10 H 2.866982 2.624835 3.800076 1.077392 0.000000 11 C 1.553522 2.171010 2.160640 1.507748 2.195189 12 H 2.160640 2.530748 2.407035 2.130697 2.514946 13 H 2.171010 3.059496 2.530748 2.139540 3.073071 14 C 3.557665 3.886867 4.477086 1.315753 2.072805 15 H 3.849773 4.425405 4.643406 2.092840 3.042988 16 H 4.433574 4.588465 5.415486 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213156 2.640464 0.000000 15 H 2.768276 3.538325 2.455857 1.074906 0.000000 16 H 3.486744 4.112934 3.710987 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4345277 2.3248417 1.8441768 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 219.5283680767 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691470861 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 3.59D-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 3.00D-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. 22 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= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132176 0.000405929 -0.000091771 2 1 0.000051214 0.000084634 -0.000320135 3 6 -0.000114941 -0.000418161 -0.000073507 4 1 -0.000017954 -0.000008208 -0.000032392 5 1 -0.000070053 -0.000098261 0.000329354 6 6 -0.000021870 0.000007876 0.000047733 7 1 -0.000012103 -0.000004111 0.000040528 8 1 0.000014600 0.000030303 0.000005788 9 6 0.000132175 0.000405929 0.000091771 10 1 -0.000051214 0.000084633 0.000320135 11 6 0.000021870 0.000007876 -0.000047733 12 1 -0.000014600 0.000030303 -0.000005788 13 1 0.000012103 -0.000004111 -0.000040528 14 6 0.000114942 -0.000418161 0.000073508 15 1 0.000070053 -0.000098261 -0.000329355 16 1 0.000017954 -0.000008208 0.000032392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418161 RMS 0.000161591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427181611 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 = 12.88302 # 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 0.068308 0.279263 2 1 0 -1.640903 0.080879 1.350009 3 6 0 -2.045942 1.033101 -0.446099 4 1 0 -2.595932 1.840612 -0.001682 5 1 0 -1.943513 1.058492 -1.515841 6 6 0 -0.729487 -1.092608 -0.266079 7 1 0 -0.719053 -1.061042 -1.350420 8 1 0 -1.204947 -2.023830 0.029955 9 6 0 1.522186 0.068313 -0.279263 10 1 0 1.640902 0.080884 -1.350009 11 6 0 0.729490 -1.092606 0.266079 12 1 0 1.204953 -2.023826 -0.029954 13 1 0 0.719056 -1.061040 1.350420 14 6 0 2.045939 1.033107 0.446099 15 1 0 1.943510 1.058498 1.515841 16 1 0 2.595926 1.840619 0.001682 --------------------------------------------------------------------- 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 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768212 7 H 2.139234 3.073452 2.638914 3.709631 2.453384 8 H 2.130689 2.522380 3.206045 4.107279 3.526425 9 C 3.095183 3.558063 3.700026 4.491880 3.810598 10 H 3.558063 4.249745 3.913642 4.781777 3.719039 11 C 2.533366 2.858450 3.567752 4.442285 3.866188 12 H 3.451077 3.799076 4.481774 5.420461 4.649880 13 H 2.728731 2.621714 3.906165 4.608352 4.449399 14 C 3.700026 3.913642 4.188020 4.732815 4.445850 15 H 3.810598 3.719039 4.445850 4.849857 4.929508 16 H 4.491880 4.781777 4.732815 5.191859 4.849857 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533366 2.728731 3.451077 0.000000 10 H 2.858450 2.621714 3.799076 1.077380 0.000000 11 C 1.552999 2.170793 2.159856 1.507812 2.195333 12 H 2.159856 2.524358 2.410645 2.130689 2.522380 13 H 2.170793 3.059853 2.524358 2.139234 3.073452 14 C 3.567752 3.906165 4.481774 1.315787 2.072869 15 H 3.866188 4.449399 4.649880 2.092935 3.043090 16 H 4.442285 4.608352 5.420461 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206045 2.638914 0.000000 15 H 2.768212 3.526425 2.453384 1.074935 0.000000 16 H 3.486732 4.107279 3.709631 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821534 2.2996414 1.8338385 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 219.3802821463 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691529044 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 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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. 22 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= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142734 0.000389794 -0.000095873 2 1 0.000040268 0.000074895 -0.000325902 3 6 -0.000073789 -0.000400033 -0.000051730 4 1 -0.000015282 -0.000008177 -0.000031159 5 1 -0.000055461 -0.000087918 0.000336090 6 6 -0.000019653 0.000003925 0.000040275 7 1 -0.000010776 -0.000002984 0.000040648 8 1 0.000015029 0.000030498 0.000003222 9 6 0.000142733 0.000389794 0.000095874 10 1 -0.000040268 0.000074895 0.000325902 11 6 0.000019653 0.000003925 -0.000040275 12 1 -0.000015029 0.000030498 -0.000003223 13 1 0.000010776 -0.000002984 -0.000040648 14 6 0.000073790 -0.000400033 0.000051730 15 1 0.000055461 -0.000087918 -0.000336090 16 1 0.000015283 -0.000008176 0.000031159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400033 RMS 0.000157201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468384544 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 = 13.19733 # 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 0.076605 0.277919 2 1 0 -1.614926 0.109103 1.350507 3 6 0 -2.066491 1.022634 -0.454659 4 1 0 -2.613757 1.834181 -0.014277 5 1 0 -1.987466 1.027738 -1.526696 6 6 0 -0.730597 -1.089746 -0.262267 7 1 0 -0.725931 -1.066236 -1.346889 8 1 0 -1.206431 -2.017902 0.042940 9 6 0 1.518988 0.076610 -0.277919 10 1 0 1.614926 0.109108 -1.350507 11 6 0 0.730600 -1.089744 0.262267 12 1 0 1.206437 -2.017899 -0.042940 13 1 0 0.725934 -1.066234 1.346889 14 6 0 2.066488 1.022640 0.454659 15 1 0 1.987463 1.027744 1.526696 16 1 0 2.613752 1.834189 0.014277 --------------------------------------------------------------------- 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 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073708 2.637528 3.708391 2.451230 8 H 2.130697 2.529971 3.198776 4.101510 3.514214 9 C 3.088407 3.531890 3.712393 4.498683 3.841785 10 H 3.531890 4.210394 3.897423 4.758482 3.721848 11 C 2.534021 2.850087 3.577687 4.450903 3.882268 12 H 3.452222 3.798147 4.486247 5.425239 4.656012 13 H 2.736504 2.619362 3.925122 4.628036 4.472667 14 C 3.712393 3.897423 4.231829 4.773175 4.512244 15 H 3.841785 3.721848 4.512244 4.918960 5.012312 16 H 4.498683 4.758482 4.773175 5.227587 4.918960 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736504 3.452222 0.000000 10 H 2.850087 2.619362 3.798147 1.077360 0.000000 11 C 1.552493 2.170581 2.159091 1.507891 2.195522 12 H 2.159091 2.517933 2.414396 2.130697 2.529971 13 H 2.170581 3.060123 2.517933 2.138932 3.073708 14 C 3.577687 3.925122 4.486247 1.315827 2.072938 15 H 3.882268 4.472667 4.656012 2.093027 3.043185 16 H 4.450903 4.628036 5.425239 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198776 2.637528 0.000000 15 H 2.768075 3.514214 2.451230 1.074958 0.000000 16 H 3.486709 4.101510 3.708391 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326632 2.2748297 1.8233894 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 219.2355489940 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\jl8013\Desktop\compY3\part1.2\chair_hf_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691578812 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 3.56D-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. 22 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= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154637 0.000370274 -0.000099103 2 1 0.000028253 0.000063969 -0.000328613 3 6 -0.000027668 -0.000378098 -0.000027486 4 1 -0.000012419 -0.000007867 -0.000029065 5 1 -0.000039603 -0.000076261 0.000340040 6 6 -0.000016917 -0.000000196 0.000031416 7 1 -0.000009129 -0.000001692 0.000039832 8 1 0.000015099 0.000029870 0.000000434 9 6 0.000154636 0.000370274 0.000099103 10 1 -0.000028253 0.000063969 0.000328613 11 6 0.000016917 -0.000000196 -0.000031416 12 1 -0.000015099 0.000029870 -0.000000434 13 1 0.000009129 -0.000001692 -0.000039832 14 6 0.000027669 -0.000378098 0.000027486 15 1 0.000039603 -0.000076261 -0.000340041 16 1 0.000012419 -0.000007866 0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378098 RMS 0.000152251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524239060 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 = 13.51164 # 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 1.25707 6 -0.02166 1.57128 7 -0.02766 1.88546 8 -0.03324 2.19958 9 -0.03821 2.51361 10 -0.04254 2.82753 11 -0.04629 3.14143 12 -0.04954 3.45546 13 -0.05239 3.76962 14 -0.05490 4.08387 15 -0.05712 4.39815 16 -0.05907 4.71244 17 -0.06079 5.02674 18 -0.06230 5.34105 19 -0.06363 5.65535 20 -0.06481 5.96965 21 -0.06584 6.28395 22 -0.06674 6.59827 23 -0.06754 6.91258 24 -0.06823 7.22691 25 -0.06883 7.54125 26 -0.06936 7.85558 27 -0.06980 8.16990 28 -0.07018 8.48420 29 -0.07050 8.79847 30 -0.07077 9.11268 31 -0.07099 9.42681 32 -0.07117 9.74085 33 -0.07132 10.05486 34 -0.07145 10.36889 35 -0.07156 10.68301 36 -0.07167 10.99721 37 -0.07176 11.31148 38 -0.07185 11.62578 39 -0.07193 11.94008 40 -0.07201 12.25440 41 -0.07208 12.56871 42 -0.07215 12.88302 43 -0.07221 13.19733 44 -0.07226 13.51164 -------------------------------------------------------------------------- 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 0.076605 0.277919 2 1 0 -1.614926 0.109103 1.350507 3 6 0 -2.066491 1.022634 -0.454659 4 1 0 -2.613757 1.834181 -0.014277 5 1 0 -1.987466 1.027738 -1.526696 6 6 0 -0.730597 -1.089746 -0.262267 7 1 0 -0.725931 -1.066236 -1.346889 8 1 0 -1.206431 -2.017902 0.042940 9 6 0 1.518988 0.076610 -0.277919 10 1 0 1.614926 0.109108 -1.350507 11 6 0 0.730600 -1.089744 0.262267 12 1 0 1.206437 -2.017899 -0.042940 13 1 0 0.725934 -1.066234 1.346889 14 6 0 2.066488 1.022640 0.454659 15 1 0 1.987463 1.027744 1.526696 16 1 0 2.613752 1.834189 0.014277 --------------------------------------------------------------------- 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 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073708 2.637528 3.708391 2.451230 8 H 2.130697 2.529971 3.198776 4.101510 3.514214 9 C 3.088407 3.531890 3.712393 4.498683 3.841785 10 H 3.531890 4.210394 3.897423 4.758482 3.721848 11 C 2.534021 2.850087 3.577687 4.450903 3.882268 12 H 3.452222 3.798147 4.486247 5.425239 4.656012 13 H 2.736504 2.619362 3.925122 4.628036 4.472667 14 C 3.712393 3.897423 4.231829 4.773175 4.512244 15 H 3.841785 3.721848 4.512244 4.918960 5.012312 16 H 4.498683 4.758482 4.773175 5.227587 4.918960 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736504 3.452222 0.000000 10 H 2.850087 2.619362 3.798147 1.077360 0.000000 11 C 1.552493 2.170581 2.159091 1.507891 2.195522 12 H 2.159091 2.517933 2.414396 2.130697 2.529971 13 H 2.170581 3.060123 2.517933 2.138932 3.073708 14 C 3.577687 3.925122 4.486247 1.315827 2.072938 15 H 3.882268 4.472667 4.656012 2.093027 3.043185 16 H 4.450903 4.628036 5.425239 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198776 2.637528 0.000000 15 H 2.768075 3.514214 2.451230 1.074958 0.000000 16 H 3.486709 4.101510 3.708391 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326632 2.2748297 1.8233894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548312 -0.051179 -0.054759 0.268844 2 H 0.398272 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548312 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268844 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387635 9 C 0.001074 0.000144 0.000818 0.000007 0.000060 -0.091708 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091708 -0.000211 0.000742 -0.000071 -0.000006 0.246645 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 13 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000144 -0.091708 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000915 0.000818 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387635 -0.091708 -0.000211 0.246645 -0.044728 7 H 0.500305 -0.023300 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023300 0.504488 0.003914 -0.000032 -0.044728 -0.001539 9 C -0.001501 0.003914 5.267896 0.398272 0.268844 -0.048455 10 H 0.001932 -0.000032 0.398272 0.462423 -0.041344 -0.000441 11 C -0.041275 -0.044728 0.268844 -0.041344 5.459646 0.387635 12 H -0.000989 -0.001539 -0.048455 -0.000441 0.387635 0.504488 13 H 0.002894 -0.000989 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000118 -0.000048 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000118 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000118 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185862 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415688 4 H 0.208625 5 H 0.202393 6 C -0.457340 7 H 0.214034 8 H 0.222575 9 C -0.191790 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415688 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 6 C -0.020731 9 C 0.025401 11 C -0.020731 14 C -0.004670 APT charges: 1 1 C -0.480147 2 H 0.423352 3 C -0.903150 4 H 0.595984 5 H 0.394911 6 C -0.914512 7 H 0.382131 8 H 0.501431 9 C -0.480147 10 H 0.423352 11 C -0.914512 12 H 0.501431 13 H 0.382131 14 C -0.903150 15 H 0.394911 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056795 3 C 0.087745 6 C -0.030950 9 C -0.056795 11 C -0.030950 14 C 0.087745 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= -680.1950 YYYY= -258.7946 ZZZZ= -99.8108 XXXY= -0.0004 XXXZ= -37.9842 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -28.6542 ZZZY= 0.0000 XXYY= -131.7687 XXZZ= -117.7533 YYZZ= -63.0227 XXYZ= 0.0000 YYXZ= -11.5241 ZZXY= -0.0001 N-N= 2.192355489940D+02 E-N=-9.767323877182D+02 KE= 2.312753298813D+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. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 5 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:29:29 2015.