Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4796. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 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=2,140=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=2,140=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; ------------ f) chair IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.95446 0.70187 -2.12322 H 6.58739 0.70274 -1.11816 H 7.97377 0.44287 -2.32029 C 6.10022 1.03996 -3.18147 H 5.08092 1.29896 -2.98441 C 6.58099 1.03882 -4.49783 H 7.60029 0.77982 -4.69489 H 5.92876 1.29696 -5.30583 C 5.53616 -0.90138 -4.59966 H 5.87499 -0.94531 -5.61365 H 4.55067 -0.54732 -4.37976 C 6.38309 -1.30756 -3.55964 H 7.36858 -1.66162 -3.77955 C 5.93932 -1.25002 -2.23161 H 4.95383 -0.89596 -2.0117 H 6.58597 -1.56014 -1.43753 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 6.954463 0.701874 -2.123223 2 1 0 6.587390 0.702742 -1.118158 3 1 0 7.973769 0.442873 -2.320290 4 6 0 6.100223 1.039956 -3.181474 5 1 0 5.080918 1.298958 -2.984407 6 6 0 6.580987 1.038821 -4.497828 7 1 0 7.600293 0.779820 -4.694894 8 1 0 5.928756 1.296955 -5.305826 9 6 0 5.536157 -0.901378 -4.599663 10 1 0 5.874990 -0.945314 -5.613646 11 1 0 4.550670 -0.547319 -4.379759 12 6 0 6.383092 -1.307557 -3.559642 13 1 0 7.368578 -1.661618 -3.779547 14 6 0 5.939315 -1.250016 -2.231609 15 1 0 4.953829 -0.895956 -2.011704 16 1 0 6.585969 -1.560143 -1.437530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 2.471400 3.089097 1.070000 0.000000 6 C 2.427296 3.396345 2.652671 1.401400 2.146700 7 H 2.652671 3.718193 2.427296 2.146700 3.089097 8 H 3.396345 4.280590 3.718193 2.146700 2.471400 9 C 3.273342 3.974817 3.597847 2.469456 2.767269 10 H 4.007686 4.840767 4.144651 3.147616 3.546858 11 H 3.525714 4.043380 4.115762 2.521199 2.374217 12 C 2.535267 3.169209 2.670254 2.394545 2.969928 13 H 2.915646 3.644646 2.631458 3.043833 3.825003 14 C 2.202759 2.339453 2.648157 2.484373 2.792995 15 H 2.562817 2.454135 3.317789 2.535811 2.404153 16 H 2.392213 2.285312 2.591781 3.168250 3.582243 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.205995 2.663860 2.342108 0.000000 10 H 2.383332 2.607079 2.263938 1.070000 0.000000 11 H 2.579141 3.340779 2.481546 1.070000 1.853294 12 C 2.534727 2.669741 3.168448 1.401400 2.146700 13 H 2.903204 2.617665 3.627088 2.146700 2.471400 14 C 3.284245 3.598174 3.992241 2.427296 3.396345 15 H 3.545675 4.124500 4.075608 2.652671 3.718193 16 H 4.014979 4.136992 4.853726 3.396345 4.280590 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 3.089097 1.070000 0.000000 14 C 2.652671 1.401400 2.146700 0.000000 15 H 2.427296 2.146700 3.089097 1.070000 0.000000 16 H 3.718193 2.146700 2.471400 1.070000 1.853294 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): 4.4019295 4.3351437 2.6341694 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 233.8682887074 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. 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) = -231.532034494 A.U. after 13 cycles NFock= 13 Conv=0.92D-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=4701121. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 9.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.28D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 305 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 -- -11.17119 -11.17053 -11.16966 -11.16804 -11.15666 Alpha occ. eigenvalues -- -11.15212 -1.10728 -1.01947 -0.95188 -0.86484 Alpha occ. eigenvalues -- -0.76943 -0.75864 -0.65446 -0.63334 -0.61352 Alpha occ. eigenvalues -- -0.57604 -0.54566 -0.52381 -0.50409 -0.50237 Alpha occ. eigenvalues -- -0.49427 -0.27676 -0.26409 Alpha virt. eigenvalues -- 0.13464 0.20125 0.25256 0.26568 0.27380 Alpha virt. eigenvalues -- 0.30309 0.31468 0.33332 0.37414 0.37944 Alpha virt. eigenvalues -- 0.38135 0.38503 0.43627 0.52139 0.54665 Alpha virt. eigenvalues -- 0.55544 0.60994 0.87922 0.89410 0.93439 Alpha virt. eigenvalues -- 0.94907 0.96919 1.01618 1.03990 1.05758 Alpha virt. eigenvalues -- 1.06422 1.07848 1.09734 1.16030 1.18245 Alpha virt. eigenvalues -- 1.22546 1.28078 1.30025 1.33818 1.35277 Alpha virt. eigenvalues -- 1.35634 1.38692 1.41449 1.42269 1.42898 Alpha virt. eigenvalues -- 1.48129 1.57964 1.58108 1.68871 1.74893 Alpha virt. eigenvalues -- 1.83233 1.84125 2.11500 2.18039 2.33536 Alpha virt. eigenvalues -- 2.64304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377206 0.393589 0.400019 0.474679 -0.034355 -0.104845 2 H 0.393589 0.453854 -0.018045 -0.048111 -0.000967 0.002870 3 H 0.400019 -0.018045 0.455509 -0.051755 0.001615 0.001392 4 C 0.474679 -0.048111 -0.051755 5.457250 0.406391 0.475485 5 H -0.034355 -0.000967 0.001615 0.406391 0.439438 -0.034575 6 C -0.104845 0.002870 0.001392 0.475485 -0.034575 5.375262 7 H 0.001376 0.000026 0.001544 -0.051509 0.001612 0.399555 8 H 0.002864 -0.000051 0.000026 -0.048034 -0.000948 0.393257 9 C -0.018519 0.000097 0.000472 -0.087577 -0.000267 0.029633 10 H 0.000057 0.000000 -0.000001 0.000319 0.000053 -0.007851 11 H 0.000583 -0.000007 0.000003 -0.003113 0.000689 -0.010376 12 C -0.080655 0.000284 -0.000762 -0.176953 0.000896 -0.080918 13 H 0.000674 0.000019 0.000460 0.000968 0.000019 0.000611 14 C 0.030921 -0.010103 -0.007084 -0.084274 -0.000045 -0.017774 15 H -0.010838 -0.000212 0.000420 -0.003030 0.000685 0.000554 16 H -0.007714 -0.001886 -0.000081 0.000426 0.000044 0.000048 7 8 9 10 11 12 1 C 0.001376 0.002864 -0.018519 0.000057 0.000583 -0.080655 2 H 0.000026 -0.000051 0.000097 0.000000 -0.000007 0.000284 3 H 0.001544 0.000026 0.000472 -0.000001 0.000003 -0.000762 4 C -0.051509 -0.048034 -0.087577 0.000319 -0.003113 -0.176953 5 H 0.001612 -0.000948 -0.000267 0.000053 0.000689 0.000896 6 C 0.399555 0.393257 0.029633 -0.007851 -0.010376 -0.080918 7 H 0.454331 -0.018032 -0.006647 -0.000042 0.000389 -0.000652 8 H -0.018032 0.453376 -0.009991 -0.001954 -0.000127 0.000298 9 C -0.006647 -0.009991 5.394222 0.392302 0.400280 0.475653 10 H -0.000042 -0.001954 0.392302 0.449346 -0.018119 -0.046470 11 H 0.000389 -0.000127 0.400280 -0.018119 0.458717 -0.051901 12 C -0.000652 0.000298 0.475653 -0.046470 -0.051901 5.432237 13 H 0.000480 0.000022 -0.034108 -0.001047 0.001604 0.406904 14 C 0.000454 0.000087 -0.108119 0.002855 0.001723 0.474081 15 H 0.000003 -0.000007 0.001760 0.000028 0.001453 -0.052015 16 H -0.000001 0.000000 0.002861 -0.000049 0.000028 -0.046549 13 14 15 16 1 C 0.000674 0.030921 -0.010838 -0.007714 2 H 0.000019 -0.010103 -0.000212 -0.001886 3 H 0.000460 -0.007084 0.000420 -0.000081 4 C 0.000968 -0.084274 -0.003030 0.000426 5 H 0.000019 -0.000045 0.000685 0.000044 6 C 0.000611 -0.017774 0.000554 0.000048 7 H 0.000480 0.000454 0.000003 -0.000001 8 H 0.000022 0.000087 -0.000007 0.000000 9 C -0.034108 -0.108119 0.001760 0.002861 10 H -0.001047 0.002855 0.000028 -0.000049 11 H 0.001604 0.001723 0.001453 0.000028 12 C 0.406904 0.474081 -0.052015 -0.046549 13 H 0.438955 -0.034005 0.001604 -0.001058 14 C -0.034005 5.390233 0.400479 0.392332 15 H 0.001604 0.400479 0.459355 -0.018169 16 H -0.001058 0.392332 -0.018169 0.449474 Mulliken charges: 1 1 C -0.425043 2 H 0.228643 3 H 0.216268 4 C -0.261161 5 H 0.219716 6 C -0.422328 7 H 0.217112 8 H 0.229214 9 C -0.432052 10 H 0.230574 11 H 0.218174 12 C -0.253479 13 H 0.217899 14 C -0.431761 15 H 0.217931 16 H 0.230293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019868 4 C -0.041446 6 C 0.023998 9 C 0.016697 12 C -0.035580 14 C 0.016462 APT charges: 1 1 C -0.782155 2 H -0.403531 3 H 1.387946 4 C 0.457558 5 H -0.611102 6 C -1.528269 7 H 1.372376 8 H 0.163802 9 C -0.969966 10 H 1.369301 11 H -0.590963 12 C -1.379857 13 H 1.486152 14 C -0.224243 15 H -0.563967 16 H 0.816918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.202261 4 C -0.153544 6 C 0.007909 9 C -0.191628 12 C 0.106295 14 C 0.028707 Electronic spatial extent (au): = 8828.8044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0102 Y= 0.0075 Z= -0.0336 Tot= 0.0359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9454 YY= -47.3891 ZZ= -35.4079 XY= -3.0480 XZ= -0.6176 YZ= -1.2596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6354 YY= -7.8083 ZZ= 4.1729 XY= -3.0480 XZ= -0.6176 YZ= -1.2596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -674.6621 YYY= 15.1938 ZZZ= 358.3562 XYY= -294.6821 XXY= -33.7310 XXZ= 115.0109 XZZ= -218.6711 YZZ= 12.1139 YYZ= 159.5780 XYZ= 2.5145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8549.7270 YYYY= -361.7832 ZZZZ= -2709.4195 XXXY= -302.8402 XXXZ= 2197.0467 YYYX= 53.9989 YYYZ= -47.9178 ZZZX= 2208.0015 ZZZY= -76.7588 XXYY= -1908.0829 XXZZ= -1832.6053 YYZZ= -646.9512 XXYZ= 65.4278 YYXZ= 984.6226 ZZXY= 27.0509 N-N= 2.338682887074D+02 E-N=-1.005943342901D+03 KE= 2.312390402112D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.025 8.800 58.663 5.284 -5.055 81.377 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 -0.054584562 -0.005001542 -0.022642783 2 1 0.007533115 0.012704540 0.003568192 3 1 0.002040433 0.003213241 0.003915465 4 6 0.066972416 0.099670703 0.003563174 5 1 -0.001111619 0.000152389 0.000217795 6 6 -0.046166685 -0.011925826 0.037109120 7 1 0.000779158 0.003701723 -0.003360574 8 1 0.006642990 0.013411462 -0.002055471 9 6 0.056474748 -0.001015526 0.021062912 10 1 -0.007947328 -0.010969650 -0.003126008 11 1 -0.003197681 -0.006047471 -0.005087599 12 6 -0.066140964 -0.088815311 -0.002080162 13 1 0.001633040 0.000139088 -0.000267937 14 6 0.045894654 0.010062566 -0.037041718 15 1 -0.001926167 -0.007850066 0.003803011 16 1 -0.006895548 -0.011430320 0.002422582 ------------------------------------------------------------------- Cartesian Forces: Max 0.099670703 RMS 0.029625920 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 0.2749 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700356 0.796009 1.245069 2 1 0 0.338759 0.831222 2.251377 3 1 0 1.723246 0.550553 1.048845 4 6 0 -0.150414 1.153705 0.174509 5 1 0 -1.169365 1.412083 0.374245 6 6 0 0.338292 1.168399 -1.126385 7 1 0 1.354119 0.896965 -1.325105 8 1 0 -0.320241 1.393362 -1.940780 9 6 0 -0.718808 -0.807078 -1.231255 10 1 0 -0.371746 -0.819173 -2.244538 11 1 0 -1.698988 -0.438218 -1.011164 12 6 0 0.132259 -1.193679 -0.203225 13 1 0 1.118428 -1.547860 -0.419882 14 6 0 -0.302916 -1.120385 1.139734 15 1 0 -1.294414 -0.781752 1.357239 16 1 0 0.334865 -1.461103 1.928256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069883 0.000000 3 H 1.070073 1.855172 0.000000 4 C 1.413455 2.157931 2.153801 0.000000 5 H 2.152611 2.476987 3.092655 1.070006 0.000000 6 C 2.427665 3.394549 2.651689 1.389739 2.141098 7 H 2.653939 3.718401 2.427323 2.139715 3.085629 8 H 3.398246 4.280708 3.718067 2.135585 2.465908 9 C 3.273544 3.991391 3.606335 2.478692 2.775844 10 H 3.991938 4.841681 4.136607 3.129381 3.531675 11 H 3.517208 4.050687 4.114972 2.517562 2.371386 12 C 2.525697 3.188721 2.672315 2.394326 2.969460 13 H 2.905265 3.661085 2.631787 3.043306 3.824381 14 C 2.165691 2.335866 2.627856 2.475157 2.783901 15 H 2.545784 2.463417 3.313067 2.540390 2.407245 16 H 2.386395 2.314990 2.597638 3.185647 3.596228 6 7 8 9 10 6 C 0.000000 7 H 1.070080 0.000000 8 H 1.071221 1.851742 0.000000 9 C 2.242983 2.685070 2.346107 0.000000 10 H 2.388486 2.601749 2.233883 1.071140 0.000000 11 H 2.597115 3.347049 2.473826 1.070164 1.851462 12 C 2.544423 2.668773 3.149069 1.389468 2.135705 13 H 2.913043 2.617660 3.610219 2.140682 2.465963 14 C 3.284049 3.590390 3.976027 2.427492 3.398348 15 H 3.554885 4.126475 4.069037 2.651842 3.718269 16 H 4.030524 4.145326 4.852481 3.394184 4.280606 11 12 13 14 15 11 H 0.000000 12 C 2.139381 0.000000 13 H 3.085247 1.070006 0.000000 14 C 2.653438 1.413608 2.152988 0.000000 15 H 2.427144 2.154096 3.093039 1.070070 0.000000 16 H 3.717935 2.157725 2.476944 1.069869 1.855298 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): 4.4015568 4.3348070 2.6339249 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 233.8620043896 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -11.809956 0.212807 6.358721 Rot= 1.000000 0.000014 0.000053 -0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724619. 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) = -231.533065593 A.U. after 11 cycles NFock= 11 Conv=0.93D-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=4701102. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.46D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 305 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 -0.057549294 -0.016060298 -0.020287360 2 1 0.007756940 0.013584975 0.003403991 3 1 0.001941975 0.003009342 0.004074645 4 6 0.065973557 0.100014144 -0.001605536 5 1 -0.001187199 0.000069239 -0.000130737 6 6 -0.042794143 -0.002738613 0.039443602 7 1 0.000915886 0.003970909 -0.003114289 8 1 0.006969110 0.012741687 -0.001786103 9 6 0.053183456 -0.010617501 0.021830493 10 1 -0.008027516 -0.010492064 -0.002641650 11 1 -0.003181532 -0.006287573 -0.004916794 12 6 -0.066767921 -0.087788965 -0.006934343 13 1 0.001622813 0.000305005 -0.000541758 14 6 0.050221501 0.020182703 -0.032907732 15 1 -0.001828980 -0.007800032 0.003925305 16 1 -0.007248651 -0.012092960 0.002188268 ------------------------------------------------------------------- Cartesian Forces: Max 0.100014144 RMS 0.029737137 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 = 0.000004239 at pt -1 Maximum DWI gradient std dev = 0.006226294 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697826 0.804122 1.241779 2 1 0 0.346242 0.837708 2.252658 3 1 0 1.724669 0.556651 1.051346 4 6 0 -0.143856 1.162463 0.179375 5 1 0 -1.168601 1.412206 0.377489 6 6 0 0.331120 1.159215 -1.126001 7 1 0 1.352184 0.899069 -1.330275 8 1 0 -0.313452 1.415561 -1.942150 9 6 0 -0.711079 -0.798471 -1.230844 10 1 0 -0.381060 -0.837720 -2.249142 11 1 0 -1.701021 -0.443595 -1.018099 12 6 0 0.127173 -1.202648 -0.199214 13 1 0 1.119296 -1.548284 -0.417217 14 6 0 -0.302097 -1.127458 1.133756 15 1 0 -1.295824 -0.791386 1.359134 16 1 0 0.328432 -1.467132 1.929922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070801 0.000000 3 H 1.073273 1.849920 0.000000 4 C 1.401977 2.155032 2.149123 0.000000 5 H 2.144834 2.478115 3.091451 1.073184 0.000000 6 C 2.422178 3.393955 2.654412 1.389107 2.138609 7 H 2.655685 3.721974 2.434771 2.141624 3.087738 8 H 3.396167 4.285501 3.721919 2.143290 2.472249 9 C 3.266065 3.991214 3.602445 2.481073 2.771850 10 H 4.005767 4.858212 4.155910 3.155106 3.547052 11 H 3.523963 4.065818 4.125342 2.537348 2.382255 12 C 2.535593 3.197298 2.685335 2.410505 2.974740 13 H 2.909247 3.663168 2.637025 3.049529 3.824988 14 C 2.177732 2.352480 2.636436 2.485885 2.787950 15 H 2.556180 2.479660 3.321945 2.556637 2.415706 16 H 2.401788 2.327394 2.610952 3.194095 3.597464 6 7 8 9 10 6 C 0.000000 7 H 1.073301 0.000000 8 H 1.071115 1.848107 0.000000 9 C 2.220294 2.673683 2.359238 0.000000 10 H 2.399249 2.620093 2.275102 1.071161 0.000000 11 H 2.590413 3.349964 2.497134 1.072932 1.847457 12 C 2.545373 2.682753 3.176003 1.389347 2.143287 13 H 2.907602 2.622489 3.628026 2.138804 2.472230 14 C 3.276636 3.593732 3.991025 2.422154 3.396202 15 H 3.553546 4.135518 4.090740 2.655176 3.722714 16 H 4.029438 4.156424 4.869792 3.393837 4.285337 11 12 13 14 15 11 H 0.000000 12 C 2.142201 0.000000 13 H 3.087975 1.072986 0.000000 14 C 2.656152 1.402404 2.145454 0.000000 15 H 2.436470 2.150001 3.092107 1.072955 0.000000 16 H 3.722517 2.154919 2.478127 1.070899 1.849496 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): 4.4165763 4.3229772 2.6298879 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 233.8965904242 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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000077 -0.000061 -0.000098 Rot= 1.000000 -0.000006 -0.000024 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. 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) = -231.541051908 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048790201 -0.012480414 -0.017196913 2 1 0.006236309 0.012361681 0.002142826 3 1 -0.000290195 0.003246193 0.003583846 4 6 0.056577121 0.096074908 0.002005795 5 1 0.001150322 0.000646847 -0.000255275 6 6 -0.038227261 -0.006935178 0.031863821 7 1 -0.001207007 0.003844337 -0.002113339 8 1 0.005636619 0.011903053 -0.000662730 9 6 0.047359707 -0.004417671 0.017426011 10 1 -0.006424541 -0.010081366 -0.001807705 11 1 -0.001044400 -0.006254623 -0.004385745 12 6 -0.057281047 -0.085397749 -0.005666079 13 1 -0.000545821 0.000044060 -0.000073766 14 6 0.042947307 0.015761571 -0.028284942 15 1 0.000008543 -0.007571738 0.002607714 16 1 -0.006105454 -0.010743911 0.000816481 ------------------------------------------------------------------- Cartesian Forces: Max 0.096074908 RMS 0.026885846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015042 Magnitude of corrector gradient = 0.1865699426 Magnitude of analytic gradient = 0.1862706034 Magnitude of difference = 0.0009764568 Angle between gradients (degrees)= 0.2857 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 1 Maximum DWI gradient std dev = 0.002481960 at pt 28 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 = 0.20020 NET REACTION COORDINATE UP TO THIS POINT = 0.20020 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688273 0.801013 1.238769 2 1 0 0.358974 0.867980 2.256431 3 1 0 1.721742 0.564511 1.059304 4 6 0 -0.133141 1.182574 0.180004 5 1 0 -1.163668 1.416142 0.376790 6 6 0 0.323766 1.157793 -1.120163 7 1 0 1.347489 0.908249 -1.334027 8 1 0 -0.302216 1.444172 -1.942180 9 6 0 -0.701966 -0.799217 -1.227777 10 1 0 -0.393935 -0.862471 -2.252779 11 1 0 -1.701644 -0.458953 -1.027650 12 6 0 0.116213 -1.220586 -0.200558 13 1 0 1.115878 -1.549822 -0.417361 14 6 0 -0.293473 -1.123870 1.128706 15 1 0 -1.294134 -0.809445 1.363823 16 1 0 0.315419 -1.493065 1.929763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071708 0.000000 3 H 1.075267 1.839115 0.000000 4 C 1.393303 2.157011 2.143772 0.000000 5 H 2.133325 2.480317 3.084913 1.074832 0.000000 6 C 2.413446 3.389192 2.656388 1.378338 2.126046 7 H 2.658072 3.724268 2.446682 2.135371 3.080707 8 H 3.393105 4.289231 3.725468 2.144921 2.473966 9 C 3.252284 4.005602 3.600674 2.496579 2.774098 10 H 4.016125 4.888181 4.181179 3.188833 3.563594 11 H 3.526453 4.097815 4.137925 2.571622 2.403717 12 C 2.546719 3.233858 2.711373 2.445850 2.987266 13 H 2.907240 3.683454 2.649154 3.063149 3.824127 14 C 2.163588 2.380109 2.629931 2.499084 2.788239 15 H 2.557176 2.518585 3.328062 2.591808 2.438133 16 H 2.424724 2.383935 2.639898 3.228297 3.614265 6 7 8 9 10 6 C 0.000000 7 H 1.075182 0.000000 8 H 1.072184 1.838094 0.000000 9 C 2.212148 2.669644 2.388089 0.000000 10 H 2.424743 2.648039 2.329267 1.072154 0.000000 11 H 2.593205 3.355640 2.533110 1.074796 1.836810 12 C 2.558406 2.707902 3.210804 1.379184 2.144787 13 H 2.907328 2.633636 3.646925 2.127144 2.474015 14 C 3.262573 3.589891 4.003156 2.413561 3.393061 15 H 3.557782 4.148136 4.122177 2.658412 3.727329 16 H 4.040937 4.181364 4.899059 3.389182 4.288880 11 12 13 14 15 11 H 0.000000 12 C 2.137468 0.000000 13 H 3.082350 1.074584 0.000000 14 C 2.659875 1.394324 2.134954 0.000000 15 H 2.451133 2.146020 3.086897 1.074926 0.000000 16 H 3.726154 2.156894 2.480513 1.071796 1.838012 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): 4.4466221 4.2964900 2.6201696 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 233.9837898281 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= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000142 -0.000118 -0.000032 Rot= 1.000000 -0.000001 0.000008 -0.000035 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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) = -231.556184720 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0012 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=4701045. 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 9.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 8.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.60D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 305 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 -0.038523113 -0.015171834 -0.009481226 2 1 0.003759449 0.010631254 0.000517951 3 1 -0.001550336 0.002534597 0.002473733 4 6 0.041446279 0.086825453 0.003136780 5 1 0.002231037 0.002513465 -0.000178381 6 6 -0.030007018 -0.005276982 0.020854623 7 1 -0.002055686 0.002927530 -0.000911458 8 1 0.003738862 0.009607560 0.001250056 9 6 0.036153492 -0.002938920 0.009760136 10 1 -0.003815633 -0.008635706 -0.000227987 11 1 0.000488207 -0.005274078 -0.002968100 12 6 -0.042911048 -0.077542323 -0.006915995 13 1 -0.001744738 -0.001402440 -0.000095469 14 6 0.035735669 0.016149056 -0.017398597 15 1 0.001098399 -0.006050038 0.001127505 16 1 -0.004043823 -0.008896593 -0.000943572 ------------------------------------------------------------------- Cartesian Forces: Max 0.086825453 RMS 0.022420608 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 = 0.000005873 at pt 32 Maximum DWI gradient std dev = 0.007102857 at pt 32 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 = 0.27439 NET REACTION COORDINATE UP TO THIS POINT = 0.47459 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679094 0.796703 1.237036 2 1 0 0.367458 0.898734 2.257634 3 1 0 1.716659 0.570747 1.065668 4 6 0 -0.123774 1.204310 0.180873 5 1 0 -1.156828 1.427420 0.376697 6 6 0 0.316720 1.156655 -1.115644 7 1 0 1.341247 0.915511 -1.335970 8 1 0 -0.294077 1.471581 -1.938073 9 6 0 -0.693556 -0.799984 -1.225888 10 1 0 -0.402232 -0.887286 -2.253654 11 1 0 -1.699654 -0.473185 -1.035091 12 6 0 0.106392 -1.239991 -0.202524 13 1 0 1.110260 -1.557155 -0.418095 14 6 0 -0.284722 -1.119550 1.125200 15 1 0 -1.290618 -0.825598 1.366212 16 1 0 0.305949 -1.518656 1.925947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071983 0.000000 3 H 1.075622 1.829945 0.000000 4 C 1.387884 2.155835 2.138098 0.000000 5 H 2.123346 2.478080 3.076605 1.074860 0.000000 6 C 2.407485 3.383504 2.657299 1.370132 2.114649 7 H 2.659496 3.723242 2.455129 2.128498 3.071751 8 H 3.388781 4.285993 3.725188 2.142514 2.470718 9 C 3.240305 4.018249 3.597120 2.514125 2.782846 10 H 4.023680 4.912638 4.199222 3.221682 3.584135 11 H 3.526134 4.122760 4.144174 2.603066 2.429013 12 C 2.558993 3.270272 2.734967 2.484870 3.007707 13 H 2.909641 3.707111 2.664065 3.083390 3.831328 14 C 2.147900 2.404416 2.620339 2.513560 2.794259 15 H 2.555056 2.552875 3.329237 2.624325 2.464372 16 H 2.444325 2.440815 2.663792 3.262590 3.635830 6 7 8 9 10 6 C 0.000000 7 H 1.075337 0.000000 8 H 1.071747 1.829216 0.000000 9 C 2.204825 2.663731 2.413876 0.000000 10 H 2.447377 2.670569 2.382340 1.071818 0.000000 11 H 2.593961 3.356499 2.563813 1.074912 1.827479 12 C 2.573314 2.730523 3.244246 1.371422 2.142484 13 H 2.912224 2.647627 3.668207 2.116505 2.470959 14 C 3.250266 3.583658 4.012193 2.407672 3.388866 15 H 3.559842 4.154511 4.145892 2.660098 3.727797 16 H 4.050763 4.199656 4.922621 3.383721 4.285932 11 12 13 14 15 11 H 0.000000 12 C 2.131423 0.000000 13 H 3.074296 1.074624 0.000000 14 C 2.662082 1.389362 2.125850 0.000000 15 H 2.461252 2.141095 3.079471 1.075323 0.000000 16 H 3.726017 2.155890 2.478494 1.072088 1.828294 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): 4.4728124 4.2659537 2.6083876 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 233.9850175851 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= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000117 -0.000106 -0.000017 Rot= 1.000000 0.000004 0.000004 -0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. 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) = -231.568731467 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0010 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=4701077. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 8.94D-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= 1.61D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.87D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 303 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 -0.031350644 -0.017090586 -0.003793068 2 1 0.001934403 0.008770465 -0.000113247 3 1 -0.001623073 0.001449325 0.001654834 4 6 0.029913999 0.076680385 0.003475403 5 1 0.002054288 0.004444245 0.000097854 6 6 -0.023541846 -0.003133199 0.013455804 7 1 -0.001856588 0.001729557 -0.000435672 8 1 0.001787712 0.007662842 0.001541183 9 6 0.027597989 -0.003000756 0.004598221 10 1 -0.001711723 -0.007048125 -0.000082510 11 1 0.000755602 -0.003792660 -0.001881885 12 6 -0.031675231 -0.068462081 -0.007521770 13 1 -0.001773683 -0.003088898 -0.000359129 14 6 0.030593561 0.016335555 -0.009514438 15 1 0.001191157 -0.004277623 0.000478571 16 1 -0.002295925 -0.007178447 -0.001600151 ------------------------------------------------------------------- Cartesian Forces: Max 0.076680385 RMS 0.018819103 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 = 0.000000440 at pt 24 Maximum DWI gradient std dev = 0.002538239 at pt 36 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 = 0.27440 NET REACTION COORDINATE UP TO THIS POINT = 0.74899 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670013 0.790980 1.236476 2 1 0 0.372155 0.928454 2.257429 3 1 0 1.710629 0.574092 1.070923 4 6 0 -0.115790 1.227036 0.181919 5 1 0 -1.149485 1.447414 0.377533 6 6 0 0.310073 1.156069 -1.112229 7 1 0 1.334621 0.919846 -1.337331 8 1 0 -0.289952 1.497029 -1.932377 9 6 0 -0.685892 -0.801101 -1.225038 10 1 0 -0.405928 -0.910828 -2.253970 11 1 0 -1.696532 -0.484701 -1.040865 12 6 0 0.097827 -1.260229 -0.205005 13 1 0 1.103635 -1.571701 -0.419922 14 6 0 -0.275648 -1.114277 1.123122 15 1 0 -1.286154 -0.838585 1.367544 16 1 0 0.300069 -1.542897 1.920007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072363 0.000000 3 H 1.075793 1.823426 0.000000 4 C 1.385540 2.152901 2.133652 0.000000 5 H 2.116427 2.473604 3.069810 1.074876 0.000000 6 C 2.404010 3.377907 2.658271 1.364263 2.105845 7 H 2.661352 3.721386 2.461831 2.122776 3.064290 8 H 3.385509 4.279736 3.724775 2.138569 2.465146 9 C 3.229900 4.029690 3.592480 2.533355 2.799817 10 H 4.029518 4.933669 4.211854 3.253951 3.610954 11 H 3.523377 4.141886 4.146015 2.631347 2.458492 12 C 2.571522 3.305929 2.755695 2.526228 3.037510 13 H 2.917866 3.735512 2.682441 3.111613 3.850654 14 C 2.130054 2.424675 2.607415 2.528470 2.807446 15 H 2.549363 2.581533 3.326312 2.653723 2.494912 16 H 2.459889 2.495321 2.681840 3.296424 3.663658 6 7 8 9 10 6 C 0.000000 7 H 1.075254 0.000000 8 H 1.071880 1.823859 0.000000 9 C 2.198906 2.656454 2.436904 0.000000 10 H 2.467446 2.687212 2.432005 1.071970 0.000000 11 H 2.593006 3.353884 2.588535 1.074905 1.821775 12 C 2.589710 2.750373 3.276684 1.365826 2.138716 13 H 2.923997 2.665108 3.694145 2.108185 2.465617 14 C 3.239496 3.575535 4.019353 2.404212 3.385722 15 H 3.560317 4.156548 4.163771 2.661428 3.727650 16 H 4.059430 4.212559 4.942685 3.378415 4.280189 11 12 13 14 15 11 H 0.000000 12 C 2.125989 0.000000 13 H 3.067259 1.074642 0.000000 14 C 2.664230 1.387338 2.119586 0.000000 15 H 2.468619 2.136842 3.073041 1.075579 0.000000 16 H 3.724642 2.153248 2.474230 1.072469 1.821366 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): 4.4931902 4.2326120 2.5948281 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 233.8548219127 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= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000104 -0.000081 -0.000047 Rot= 1.000000 0.000014 -0.000005 0.000051 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. 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) = -231.579207397 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0010 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=4701077. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 8.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 3.08D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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. 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 -0.026359461 -0.018687343 0.000284584 2 1 0.000830504 0.006891098 -0.000383672 3 1 -0.001572949 0.000371607 0.001188856 4 6 0.021057676 0.066423711 0.003046442 5 1 0.001836592 0.005978071 0.000323035 6 6 -0.018711729 -0.000398419 0.008361514 7 1 -0.001676123 0.000606593 -0.000328286 8 1 0.000669904 0.005756003 0.001586309 9 6 0.021019318 -0.004235339 0.000924906 10 1 -0.000443115 -0.005396783 0.000069579 11 1 0.000926424 -0.002349601 -0.001257621 12 6 -0.022834773 -0.058968562 -0.007957170 13 1 -0.001725644 -0.004475638 -0.000589734 14 6 0.026851647 0.016698285 -0.003826147 15 1 0.001255357 -0.002692107 0.000269347 16 1 -0.001123626 -0.005521578 -0.001711941 ------------------------------------------------------------------- Cartesian Forces: Max 0.066423711 RMS 0.015878069 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 = 0.000000099 at pt 22 Maximum DWI gradient std dev = 0.002655447 at pt 36 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 = 0.27436 NET REACTION COORDINATE UP TO THIS POINT = 1.02336 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660809 0.783618 1.237044 2 1 0 0.374111 0.955445 2.256523 3 1 0 1.703677 0.573578 1.075639 4 6 0 -0.109206 1.250058 0.182868 5 1 0 -1.141578 1.476600 0.379292 6 6 0 0.303835 1.156490 -1.109667 7 1 0 1.327356 0.920363 -1.338878 8 1 0 -0.288844 1.519029 -1.926152 9 6 0 -0.679009 -0.803082 -1.225100 10 1 0 -0.406052 -0.931454 -2.253983 11 1 0 -1.692144 -0.492270 -1.045646 12 6 0 0.090588 -1.280550 -0.208072 13 1 0 1.095928 -1.594001 -0.422950 14 6 0 -0.266105 -1.107818 1.122431 15 1 0 -1.280498 -0.847528 1.368777 16 1 0 0.297177 -1.564482 1.913284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072873 0.000000 3 H 1.075984 1.818806 0.000000 4 C 1.386282 2.149520 2.131012 0.000000 5 H 2.112951 2.468382 3.065261 1.075033 0.000000 6 C 2.402815 3.372920 2.659870 1.360149 2.099687 7 H 2.664275 3.719787 2.468151 2.118519 3.058945 8 H 3.383560 4.272224 3.724885 2.133677 2.458460 9 C 3.221007 4.040195 3.586891 2.553906 2.825774 10 H 4.033229 4.951132 4.219297 3.284107 3.643331 11 H 3.517805 4.155671 4.143365 2.655305 2.491991 12 C 2.583468 3.339804 2.772681 2.568410 3.076542 13 H 2.932232 3.768324 2.704353 3.147703 3.883119 14 C 2.109463 2.439895 2.590235 2.543024 2.828060 15 H 2.539029 2.603178 3.318249 2.679211 2.529812 16 H 2.470446 2.544359 2.692803 3.328832 3.697476 6 7 8 9 10 6 C 0.000000 7 H 1.075123 0.000000 8 H 1.072077 1.820823 0.000000 9 C 2.195274 2.647397 2.456807 0.000000 10 H 2.484534 2.696544 2.475092 1.072187 0.000000 11 H 2.589679 3.346475 2.605737 1.074826 1.818514 12 C 2.607205 2.766286 3.306571 1.361838 2.134074 13 H 2.943500 2.685984 3.723998 2.102236 2.459186 14 C 3.230199 3.565204 4.024264 2.402969 3.383913 15 H 3.559338 4.154244 4.176185 2.663074 3.727746 16 H 4.067182 4.220460 4.959106 3.373741 4.273333 11 12 13 14 15 11 H 0.000000 12 C 2.121567 0.000000 13 H 3.061846 1.074770 0.000000 14 C 2.667029 1.388275 2.116533 0.000000 15 H 2.474893 2.133973 3.068373 1.075840 0.000000 16 H 3.723211 2.150221 2.469183 1.072976 1.816473 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): 4.5076408 4.1985349 2.5799943 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 233.6153412322 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000080 -0.000058 -0.000062 Rot= 1.000000 0.000030 -0.000019 0.000147 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. 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) = -231.588082383 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0010 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=4701077. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.48D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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. 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 -0.023230965 -0.020396749 0.002804581 2 1 0.000274917 0.005161288 -0.000429250 3 1 -0.001538970 -0.000519312 0.000959233 4 6 0.014690041 0.056557288 0.002009694 5 1 0.001740322 0.006946587 0.000440182 6 6 -0.014881180 0.002769314 0.005557741 7 1 -0.001601795 -0.000320879 -0.000372214 8 1 0.000029259 0.004109740 0.001313532 9 6 0.016010048 -0.006482971 -0.001126535 10 1 0.000246462 -0.003885539 0.000043453 11 1 0.001055212 -0.001108800 -0.000929188 12 6 -0.016325960 -0.049609140 -0.008267974 13 1 -0.001724606 -0.005386247 -0.000749527 14 6 0.024361153 0.017645108 -0.000041630 15 1 0.001334496 -0.001432703 0.000291576 16 1 -0.000438435 -0.004046985 -0.001503674 ------------------------------------------------------------------- Cartesian Forces: Max 0.056557288 RMS 0.013555106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 17 Maximum DWI gradient std dev = 0.002692711 at pt 36 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 = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 1.29768 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651228 0.774286 1.238516 2 1 0 0.374509 0.978379 2.255475 3 1 0 1.695782 0.569093 1.080219 4 6 0 -0.103889 1.272500 0.183406 5 1 0 -1.132848 1.513669 0.381653 6 6 0 0.298150 1.158450 -1.107540 7 1 0 1.319243 0.916821 -1.340957 8 1 0 -0.289848 1.536716 -1.920584 9 6 0 -0.672991 -0.806531 -1.225787 10 1 0 -0.403766 -0.948115 -2.254189 11 1 0 -1.686478 -0.495379 -1.049892 12 6 0 0.084594 -1.300053 -0.211735 13 1 0 1.087031 -1.623022 -0.427085 14 6 0 -0.255951 -1.099774 1.122964 15 1 0 -1.273572 -0.852333 1.370525 16 1 0 0.296369 -1.582454 1.906928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.076222 1.815076 0.000000 4 C 1.389848 2.146821 2.130228 0.000000 5 H 2.112778 2.463711 3.062901 1.075277 0.000000 6 C 2.403378 3.368698 2.662143 1.356902 2.095622 7 H 2.668378 3.718956 2.474831 2.115536 3.055546 8 H 3.383317 4.265275 3.726102 2.128653 2.451831 9 C 3.213305 4.049981 3.580655 2.575281 2.859836 10 H 4.034683 4.965296 4.222357 3.311031 3.679620 11 H 3.509092 4.164742 4.136442 2.674136 2.528260 12 C 2.593682 3.370820 2.785458 2.609538 3.122708 13 H 2.951481 3.804090 2.729087 3.189833 3.926926 14 C 2.085288 2.449241 2.568308 2.556086 2.854571 15 H 2.523523 2.617406 3.304813 2.700430 2.568197 16 H 2.475262 2.585625 2.696471 3.358793 3.735653 6 7 8 9 10 6 C 0.000000 7 H 1.074941 0.000000 8 H 1.072318 1.819178 0.000000 9 C 2.195050 2.636703 2.473933 0.000000 10 H 2.499021 2.698284 2.509712 1.072445 0.000000 11 H 2.584031 3.333674 2.614974 1.074667 1.816769 12 C 2.625320 2.777414 3.332811 1.358603 2.129313 13 H 2.970174 2.709222 3.756364 2.098156 2.452811 14 C 3.222073 3.552295 4.026837 2.403445 3.383787 15 H 3.557297 4.147857 4.184096 2.665264 3.728845 16 H 4.074257 4.223908 4.972194 3.369810 4.267021 11 12 13 14 15 11 H 0.000000 12 C 2.118184 0.000000 13 H 3.058074 1.074971 0.000000 14 C 2.670769 1.391943 2.116611 0.000000 15 H 2.481194 2.132748 3.065585 1.076135 0.000000 16 H 3.722391 2.147867 2.464632 1.073609 1.812600 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): 4.5172328 4.1661342 2.5647539 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 233.3126779118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000055 -0.000039 -0.000078 Rot= 1.000000 0.000047 -0.000035 0.000255 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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) = -231.595777390 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0010 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=4701052. 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= 4.60D-02 9.32D-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= 1.72D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.50D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.021510687 -0.022661792 0.004130793 2 1 0.000057279 0.003708715 -0.000376348 3 1 -0.001511865 -0.001126993 0.000835690 4 6 0.010340668 0.047546780 0.000560326 5 1 0.001751598 0.007318362 0.000445587 6 6 -0.011614219 0.006384408 0.004424699 7 1 -0.001584972 -0.001003572 -0.000418383 8 1 -0.000293327 0.002811726 0.000934761 9 6 0.012038880 -0.009577421 -0.001992308 10 1 0.000557503 -0.002660429 -0.000051059 11 1 0.001156902 -0.000163250 -0.000736698 12 6 -0.011807831 -0.040914361 -0.008545831 13 1 -0.001762334 -0.005772623 -0.000834871 14 6 0.022889421 0.019501733 0.002427681 15 1 0.001385072 -0.000552143 0.000376211 16 1 -0.000092090 -0.002839138 -0.001180251 ------------------------------------------------------------------- Cartesian Forces: Max 0.047546780 RMS 0.011849313 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 = 0.000000521 at pt 18 Maximum DWI gradient std dev = 0.002741605 at pt 36 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 = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 1.57197 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641120 0.762585 1.240602 2 1 0 0.374305 0.996608 2.254558 3 1 0 1.687149 0.561469 1.084734 4 6 0 -0.099652 1.293464 0.183239 5 1 0 -1.123203 1.555660 0.384102 6 6 0 0.293307 1.162502 -1.105445 7 1 0 1.310369 0.909672 -1.343404 8 1 0 -0.292093 1.550022 -1.916333 9 6 0 -0.668039 -0.812051 -1.226788 10 1 0 -0.400167 -0.960664 -2.254827 11 1 0 -1.679706 -0.494343 -1.053672 12 6 0 0.079677 -1.317858 -0.215963 13 1 0 1.077076 -1.656261 -0.432045 14 6 0 -0.245136 -1.089653 1.124556 15 1 0 -1.265677 -0.853712 1.372895 16 1 0 0.296748 -1.596407 1.901603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.076532 1.811462 0.000000 4 C 1.395920 2.145489 2.131002 0.000000 5 H 2.115514 2.460422 3.062252 1.075524 0.000000 6 C 2.405171 3.365071 2.664756 1.353615 2.092803 7 H 2.673316 3.718751 2.481747 2.113313 3.053498 8 H 3.384846 4.259893 3.728410 2.123925 2.445971 9 C 3.206460 4.059248 3.574438 2.597004 2.899689 10 H 4.033843 4.976472 4.222138 3.334001 3.717340 11 H 3.497112 4.169686 4.125922 2.687521 2.565034 12 C 2.600970 3.398093 2.794217 2.647740 3.172398 13 H 2.972982 3.840500 2.755202 3.234833 3.977910 14 C 2.056624 2.452162 2.541951 2.566416 2.883913 15 H 2.503156 2.624986 3.287089 2.717584 2.608273 16 H 2.473935 2.618075 2.693867 3.385448 3.775526 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.072569 1.818290 0.000000 9 C 2.199493 2.625267 2.489216 0.000000 10 H 2.511935 2.693470 2.535705 1.072710 0.000000 11 H 2.576935 3.315984 2.617075 1.074420 1.815888 12 C 2.643672 2.783454 3.354729 1.355244 2.124807 13 H 3.002197 2.732950 3.789194 2.095169 2.447169 14 C 3.214813 3.536626 4.027045 2.405145 3.385395 15 H 3.554957 4.138093 4.188654 2.667819 3.731074 16 H 4.080922 4.223497 4.982307 3.366430 4.262132 11 12 13 14 15 11 H 0.000000 12 C 2.115505 0.000000 13 H 3.055540 1.075180 0.000000 14 C 2.675268 1.398060 2.119504 0.000000 15 H 2.487728 2.133045 3.064374 1.076496 0.000000 16 H 3.722171 2.146810 2.461383 1.074355 1.808949 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): 4.5234859 4.1374388 2.5500707 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 232.9986007871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000033 -0.000027 -0.000091 Rot= 1.000000 0.000062 -0.000047 0.000346 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. 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) = -231.602669664 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0011 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=4701075. 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= 4.60D-02 9.38D-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= 1.73D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.70D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.020730908 -0.025761942 0.004686835 2 1 0.000007460 0.002578036 -0.000315983 3 1 -0.001468588 -0.001437010 0.000743377 4 6 0.007414582 0.039696473 -0.001055853 5 1 0.001799252 0.007181640 0.000366247 6 6 -0.008531253 0.010456631 0.004263318 7 1 -0.001580098 -0.001440597 -0.000401133 8 1 -0.000420453 0.001901835 0.000596452 9 6 0.008582986 -0.013344284 -0.002186402 10 1 0.000648182 -0.001798642 -0.000140755 11 1 0.001233316 0.000472040 -0.000583628 12 6 -0.008768118 -0.033269126 -0.008832247 13 1 -0.001793718 -0.005700036 -0.000860071 14 6 0.022175802 0.022408219 0.004167386 15 1 0.001379864 -0.000031356 0.000432244 16 1 0.000051690 -0.001911881 -0.000879787 ------------------------------------------------------------------- Cartesian Forces: Max 0.039696473 RMS 0.010802391 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 = 0.000001169 at pt 14 Maximum DWI gradient std dev = 0.003107939 at pt 17 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 = 0.27421 NET REACTION COORDINATE UP TO THIS POINT = 1.84618 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630541 0.748264 1.243004 2 1 0 0.374062 1.010106 2.253740 3 1 0 1.678240 0.552185 1.089028 4 6 0 -0.096338 1.312173 0.182220 5 1 0 -1.112935 1.598672 0.386136 6 6 0 0.289680 1.169043 -1.103150 7 1 0 1.301127 0.899982 -1.345774 8 1 0 -0.294788 1.559795 -1.913468 9 6 0 -0.664440 -0.820030 -1.227875 10 1 0 -0.396212 -0.969924 -2.255888 11 1 0 -1.672205 -0.490163 -1.056799 12 6 0 0.075681 -1.333279 -0.220635 13 1 0 1.066563 -1.690384 -0.437413 14 6 0 -0.233786 -1.077091 1.127055 15 1 0 -1.257416 -0.852908 1.375622 16 1 0 0.297620 -1.606392 1.897456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075142 0.000000 3 H 1.076954 1.807519 0.000000 4 C 1.404140 2.145627 2.132841 0.000000 5 H 2.120643 2.458763 3.062654 1.075702 0.000000 6 C 2.407837 3.361709 2.667256 1.349693 2.090427 7 H 2.678521 3.718612 2.488259 2.111297 3.052111 8 H 3.387939 4.256188 3.731367 2.119577 2.441118 9 C 3.200276 4.068112 3.569196 2.618664 2.942160 10 H 4.030960 4.985037 4.220027 3.352948 3.753888 11 H 3.482159 4.171053 4.112972 2.695726 2.599630 12 C 2.604406 3.420967 2.799712 2.681473 3.221384 13 H 2.993479 3.874856 2.780878 3.278968 4.030674 14 C 2.022974 2.448529 2.512335 2.572972 2.912314 15 H 2.479056 2.627477 3.267185 2.731279 2.647678 16 H 2.466485 2.641751 2.686843 3.408116 3.813947 6 7 8 9 10 6 C 0.000000 7 H 1.074377 0.000000 8 H 1.072803 1.817849 0.000000 9 C 2.209596 2.614535 2.504046 0.000000 10 H 2.524764 2.684365 2.554803 1.072951 0.000000 11 H 2.569846 3.294953 2.614094 1.074090 1.815528 12 C 2.662001 2.784800 3.372360 1.351198 2.120605 13 H 3.036952 2.755020 3.820429 2.092538 2.442463 14 C 3.208262 3.518473 4.025129 2.407745 3.388535 15 H 3.553323 4.126107 4.191169 2.670375 3.734064 16 H 4.087388 4.219891 4.989872 3.363275 4.258728 11 12 13 14 15 11 H 0.000000 12 C 2.113083 0.000000 13 H 3.053689 1.075344 0.000000 14 C 2.680065 1.406296 2.124757 0.000000 15 H 2.494054 2.134465 3.064203 1.076970 0.000000 16 H 3.722069 2.147127 2.459662 1.075207 1.805045 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): 4.5276524 4.1136195 2.5367399 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 232.7138885639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000015 -0.000022 -0.000101 Rot= 1.000000 0.000070 -0.000054 0.000397 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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) = -231.609103816 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0012 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=4701037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.36D-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 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 3.03D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.020510891 -0.029570913 0.004792989 2 1 0.000016741 0.001722646 -0.000291250 3 1 -0.001405879 -0.001516377 0.000657953 4 6 0.005400948 0.033092013 -0.002539169 5 1 0.001808799 0.006707014 0.000248036 6 6 -0.005474002 0.014831041 0.004464001 7 1 -0.001564076 -0.001668047 -0.000323742 8 1 -0.000417010 0.001376185 0.000362599 9 6 0.005334344 -0.017482283 -0.002162400 10 1 0.000605541 -0.001311557 -0.000196426 11 1 0.001284979 0.000841543 -0.000439723 12 6 -0.006691409 -0.026852092 -0.009038690 13 1 -0.001773592 -0.005317913 -0.000844950 14 6 0.021959950 0.026139262 0.005529046 15 1 0.001329921 0.000217707 0.000439367 16 1 0.000095636 -0.001208228 -0.000657641 ------------------------------------------------------------------- Cartesian Forces: Max 0.033092013 RMS 0.010413672 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 = 0.000002268 at pt 14 Maximum DWI gradient std dev = 0.003828730 at pt 17 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 = 0.27415 NET REACTION COORDINATE UP TO THIS POINT = 2.12033 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619726 0.731505 1.245451 2 1 0 0.373946 1.019186 2.252834 3 1 0 1.669540 0.542639 1.092905 4 6 0 -0.093823 1.328174 0.180471 5 1 0 -1.102631 1.639248 0.387505 6 6 0 0.287528 1.178063 -1.100668 7 1 0 1.292009 0.889078 -1.347672 8 1 0 -0.297191 1.567599 -1.911656 9 6 0 -0.662395 -0.830401 -1.228976 10 1 0 -0.392735 -0.977428 -2.257239 11 1 0 -1.664442 -0.484150 -1.059121 12 6 0 0.072496 -1.346020 -0.225486 13 1 0 1.056193 -1.722470 -0.442739 14 6 0 -0.222185 -1.062157 1.130259 15 1 0 -1.249360 -0.851077 1.378348 16 1 0 0.298620 -1.612668 1.894318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 H 1.077520 1.803079 0.000000 4 C 1.413983 2.146851 2.135192 0.000000 5 H 2.127577 2.458498 3.063506 1.075790 0.000000 6 C 2.411232 3.358375 2.669359 1.345094 2.088035 7 H 2.683483 3.717985 2.493785 2.109160 3.050884 8 H 3.392214 4.253723 3.734429 2.115580 2.437213 9 C 3.194710 4.076515 3.565710 2.639936 2.984289 10 H 4.026706 4.991495 4.217469 3.368616 3.787560 11 H 3.465010 4.169423 4.098896 2.699621 2.630052 12 C 2.603695 3.439061 2.802808 2.709940 3.266268 13 H 3.010396 3.904901 2.804482 3.319240 4.080561 14 C 1.984769 2.438757 2.481005 2.575316 2.936742 15 H 2.452694 2.626352 3.247136 2.742136 2.684216 16 H 2.453423 2.657228 2.677131 3.426344 3.848240 6 7 8 9 10 6 C 0.000000 7 H 1.074013 0.000000 8 H 1.073004 1.817698 0.000000 9 C 2.225476 2.605838 2.519887 0.000000 10 H 2.539007 2.673858 2.570160 1.073153 0.000000 11 H 2.564150 3.272555 2.608806 1.073704 1.815502 12 C 2.680145 2.782476 3.386593 1.346447 2.116676 13 H 3.071939 2.773932 3.848886 2.089856 2.438625 14 C 3.202409 3.498606 4.021752 2.411117 3.392846 15 H 3.553161 4.113135 4.192940 2.672657 3.737280 16 H 4.093683 4.213793 4.995451 3.360127 4.256398 11 12 13 14 15 11 H 0.000000 12 C 2.110622 0.000000 13 H 3.052085 1.075441 0.000000 14 C 2.684694 1.416142 2.131803 0.000000 15 H 2.499638 2.136482 3.064516 1.077586 0.000000 16 H 3.721555 2.148442 2.459229 1.076145 1.800691 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): 4.5304152 4.0947376 2.5251438 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 232.4790289479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000002 -0.000021 -0.000105 Rot= 1.000000 0.000071 -0.000056 0.000405 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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) = -231.615372545 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=4701037. 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 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 6.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 3.53D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020532538 -0.033455021 0.004597308 2 1 0.000020911 0.001041457 -0.000300683 3 1 -0.001344066 -0.001478964 0.000575981 4 6 0.003957365 0.027620517 -0.003565852 5 1 0.001751014 0.006078810 0.000138929 6 6 -0.002539045 0.019063497 0.004591349 7 1 -0.001527281 -0.001733933 -0.000220273 8 1 -0.000311753 0.001200690 0.000230821 9 6 0.002269346 -0.021457118 -0.002219020 10 1 0.000465306 -0.001165592 -0.000225484 11 1 0.001307641 0.001010351 -0.000311900 12 6 -0.005159176 -0.021645713 -0.008953327 13 1 -0.001688627 -0.004796550 -0.000800088 14 6 0.021944515 0.030030621 0.006556343 15 1 0.001270954 0.000323118 0.000411826 16 1 0.000115434 -0.000636169 -0.000505930 ------------------------------------------------------------------- Cartesian Forces: Max 0.033455021 RMS 0.010510302 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 = 0.000003769 at pt 14 Maximum DWI gradient std dev = 0.004390290 at pt 17 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 = 0.27423 NET REACTION COORDINATE UP TO THIS POINT = 2.39456 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608912 0.712903 1.247730 2 1 0 0.373808 1.024237 2.251703 3 1 0 1.661256 0.533491 1.096262 4 6 0 -0.091967 1.341503 0.178338 5 1 0 -1.092787 1.675659 0.388299 6 6 0 0.286830 1.189139 -1.098172 7 1 0 1.283347 0.878103 -1.348962 8 1 0 -0.298679 1.575230 -1.910455 9 6 0 -0.661867 -0.842681 -1.230140 10 1 0 -0.390388 -0.984902 -2.258766 11 1 0 -1.656798 -0.477485 -1.060700 12 6 0 0.070037 -1.356267 -0.230176 13 1 0 1.046499 -1.751112 -0.447662 14 6 0 -0.210625 -1.045347 1.133889 15 1 0 -1.241722 -0.848776 1.380848 16 1 0 0.299742 -1.615512 1.891951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077109 0.000000 3 H 1.078220 1.798165 0.000000 4 C 1.424770 2.148592 2.137582 0.000000 5 H 2.135720 2.459172 3.064394 1.075818 0.000000 6 C 2.415325 3.355059 2.671041 1.340216 2.085579 7 H 2.687929 3.716639 2.498138 2.106863 3.049620 8 H 3.397273 4.251987 3.737233 2.111969 2.434125 9 C 3.189759 4.084267 3.564112 2.660687 3.024413 10 H 4.022021 4.996495 4.215563 3.382409 3.818232 11 H 3.446638 4.165398 4.084610 2.700487 2.655887 12 C 2.599242 3.452362 2.804033 2.733330 3.305639 13 H 3.022781 3.929586 2.825073 3.354437 4.125304 14 C 1.943205 2.423685 2.449099 2.573755 2.956009 15 H 2.425162 2.622309 3.227837 2.750508 2.716636 16 H 2.435595 2.665180 2.665531 3.440036 3.877101 6 7 8 9 10 6 C 0.000000 7 H 1.073632 0.000000 8 H 1.073169 1.817709 0.000000 9 C 2.246271 2.599822 2.537918 0.000000 10 H 2.555789 2.664568 2.585344 1.073312 0.000000 11 H 2.560611 3.250411 2.603883 1.073296 1.815662 12 C 2.698057 2.777808 3.398965 1.341411 2.113073 13 H 3.105695 2.789483 3.874767 2.087111 2.435533 14 C 3.197263 3.477954 4.017861 2.415228 3.397952 15 H 3.554590 4.099994 4.194975 2.674608 3.740332 16 H 4.099643 4.205843 4.999724 3.356995 4.254691 11 12 13 14 15 11 H 0.000000 12 C 2.108077 0.000000 13 H 3.050534 1.075490 0.000000 14 C 2.688885 1.426926 2.140039 0.000000 15 H 2.504256 2.138611 3.064900 1.078328 0.000000 16 H 3.720390 2.150209 2.459638 1.077135 1.795891 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): 4.5320902 4.0798677 2.5151712 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 232.2952808554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000007 -0.000021 -0.000101 Rot= 1.000000 0.000067 -0.000054 0.000386 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.621654676 A.U. after 11 cycles NFock= 11 Conv=0.64D-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=4700942. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 8.83D-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= 1.59D-03 1.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 6.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 3.69D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020505910 -0.036547322 0.004131442 2 1 -0.000013519 0.000441713 -0.000321675 3 1 -0.001301658 -0.001424925 0.000495586 4 6 0.002886329 0.023053951 -0.003935269 5 1 0.001648190 0.005427954 0.000072504 6 6 0.000064570 0.022596347 0.004447698 7 1 -0.001465747 -0.001677042 -0.000123684 8 1 -0.000126441 0.001314064 0.000169404 9 6 -0.000462606 -0.024685477 -0.002446937 10 1 0.000247648 -0.001296258 -0.000247639 11 1 0.001293298 0.001033803 -0.000215800 12 6 -0.003900875 -0.017481755 -0.008401456 13 1 -0.001560065 -0.004260641 -0.000722928 14 6 0.021807580 0.033229651 0.007122852 15 1 0.001229603 0.000396205 0.000368725 16 1 0.000159603 -0.000120269 -0.000392822 ------------------------------------------------------------------- Cartesian Forces: Max 0.036547322 RMS 0.010769705 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 = 0.000005078 at pt 14 Maximum DWI gradient std dev = 0.004493018 at pt 25 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 = 0.27441 NET REACTION COORDINATE UP TO THIS POINT = 2.66897 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598229 0.693148 1.249694 2 1 0 0.373368 1.025601 2.250333 3 1 0 1.653302 0.524682 1.099089 4 6 0 -0.090614 1.352545 0.176195 5 1 0 -1.083558 1.707865 0.388824 6 6 0 0.287368 1.201736 -1.095833 7 1 0 1.275252 0.867794 -1.349726 8 1 0 -0.298825 1.584224 -1.909508 9 6 0 -0.662643 -0.856306 -1.231450 10 1 0 -0.389592 -0.993806 -2.260434 11 1 0 -1.649485 -0.470996 -1.061768 12 6 0 0.068211 -1.364494 -0.234423 13 1 0 1.037650 -1.776338 -0.451942 14 6 0 -0.199285 -1.027289 1.137655 15 1 0 -1.234397 -0.846006 1.383059 16 1 0 0.301200 -1.615155 1.890190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078130 0.000000 3 H 1.079000 1.792906 0.000000 4 C 1.435865 2.150400 2.139705 0.000000 5 H 2.144564 2.460352 3.065094 1.075825 0.000000 6 C 2.420081 3.351901 2.672426 1.335541 2.083221 7 H 2.691811 3.714663 2.501469 2.104521 3.048320 8 H 3.402833 4.250667 3.739664 2.108834 2.431752 9 C 3.185386 4.091174 3.564007 2.680990 3.062259 10 H 4.017786 5.000713 4.214929 3.395867 3.846970 11 H 3.427872 4.159537 4.070514 2.699617 2.678045 12 C 2.591798 3.461168 2.803526 2.752478 3.339820 13 H 3.031009 3.948977 2.842432 3.384885 4.164862 14 C 1.899601 2.404233 2.417060 2.569013 2.970480 15 H 2.396936 2.615336 3.209086 2.756518 2.744725 16 H 2.413861 2.666177 2.651966 3.449426 3.900527 6 7 8 9 10 6 C 0.000000 7 H 1.073263 0.000000 8 H 1.073306 1.817785 0.000000 9 C 2.270782 2.596526 2.558967 0.000000 10 H 2.575845 2.658317 2.603388 1.073439 0.000000 11 H 2.559413 3.229452 2.601322 1.072900 1.815891 12 C 2.715805 2.771996 3.411094 1.336587 2.109909 13 H 3.137904 2.802482 3.899235 2.084487 2.433109 14 C 3.192782 3.457263 4.014363 2.420041 3.403579 15 H 3.557236 4.087000 4.197894 2.676317 3.743072 16 H 4.105046 4.196530 5.003374 3.354025 4.253345 11 12 13 14 15 11 H 0.000000 12 C 2.105545 0.000000 13 H 3.049016 1.075519 0.000000 14 C 2.692584 1.438006 2.148931 0.000000 15 H 2.508010 2.140530 3.065117 1.079140 0.000000 16 H 3.718646 2.151998 2.460471 1.078137 1.790762 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): 4.5329441 4.0676172 2.5064076 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 232.1541116231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000013 -0.000022 -0.000090 Rot= 1.000000 0.000062 -0.000051 0.000359 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.627979544 A.U. after 11 cycles NFock= 11 Conv=0.55D-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=4700942. 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= 4.33D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-08 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.95D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.020192349 -0.038183643 0.003415166 2 1 -0.000092460 -0.000115184 -0.000333782 3 1 -0.001275227 -0.001399495 0.000414595 4 6 0.002082357 0.019166040 -0.003674808 5 1 0.001535488 0.004815407 0.000061738 6 6 0.002186914 0.025076880 0.004055876 7 1 -0.001380850 -0.001524934 -0.000052960 8 1 0.000112750 0.001632299 0.000151041 9 6 -0.002712916 -0.026838262 -0.002774380 10 1 -0.000022262 -0.001620301 -0.000271624 11 1 0.001238737 0.000951653 -0.000161209 12 6 -0.002798886 -0.014132182 -0.007385681 13 1 -0.001416621 -0.003769016 -0.000608947 14 6 0.021286285 0.035086230 0.007135938 15 1 0.001205422 0.000489790 0.000322756 16 1 0.000243619 0.000364718 -0.000293717 ------------------------------------------------------------------- Cartesian Forces: Max 0.038183643 RMS 0.010902375 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 = 0.000005686 at pt 19 Maximum DWI gradient std dev = 0.004208499 at pt 71 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 = 0.27458 NET REACTION COORDINATE UP TO THIS POINT = 2.94355 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587729 0.672830 1.251248 2 1 0 0.372364 1.023571 2.248793 3 1 0 1.645503 0.515890 1.101423 4 6 0 -0.089625 1.361761 0.174313 5 1 0 -1.074829 1.736609 0.389430 6 6 0 0.288891 1.215446 -1.093728 7 1 0 1.267695 0.858562 -1.350143 8 1 0 -0.297365 1.595710 -1.908562 9 6 0 -0.664468 -0.870880 -1.232952 10 1 0 -0.390578 -1.005215 -2.262247 11 1 0 -1.642596 -0.465188 -1.062615 12 6 0 0.066924 -1.371188 -0.238065 13 1 0 1.029566 -1.798829 -0.455418 14 6 0 -0.188259 -1.008535 1.141316 15 1 0 -1.227193 -0.842568 1.385011 16 1 0 0.303244 -1.611811 1.888949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079119 0.000000 3 H 1.079799 1.787479 0.000000 4 C 1.446797 2.152040 2.141425 0.000000 5 H 2.153707 2.461711 3.065501 1.075832 0.000000 6 C 2.425417 3.349064 2.673661 1.331394 2.081130 7 H 2.695196 3.712302 2.504064 2.102258 3.047048 8 H 3.408738 4.249645 3.741758 2.106242 2.430035 9 C 3.181554 4.097135 3.564885 2.701023 3.098310 10 H 4.014669 5.004751 4.215882 3.410274 3.875202 11 H 3.409310 4.152336 4.056744 2.698046 2.697908 12 C 2.582111 3.465923 2.801286 2.768315 3.369830 13 H 3.035955 3.963661 2.856756 3.411521 4.200187 14 C 1.855055 2.381230 2.384984 2.561860 2.981133 15 H 2.368177 2.605221 3.190331 2.760239 2.768854 16 H 2.388970 2.660733 2.636090 3.454917 3.919128 6 7 8 9 10 6 C 0.000000 7 H 1.072926 0.000000 8 H 1.073430 1.817865 0.000000 9 C 2.298051 2.595758 2.583657 0.000000 10 H 2.599702 2.656213 2.626517 1.073550 0.000000 11 H 2.560497 3.210106 2.602417 1.072537 1.816121 12 C 2.733515 2.765927 3.424288 1.332307 2.107264 13 H 3.168894 2.814065 3.923680 2.082162 2.431309 14 C 3.188917 3.437037 4.011951 2.425464 3.409573 15 H 3.560630 4.074233 4.202071 2.677909 3.745514 16 H 4.109739 4.186242 5.006996 3.351375 4.252268 11 12 13 14 15 11 H 0.000000 12 C 2.103135 0.000000 13 H 3.047579 1.075546 0.000000 14 C 2.695855 1.448906 2.158060 0.000000 15 H 2.511145 2.142091 3.065057 1.079961 0.000000 16 H 3.716553 2.153586 2.461418 1.079107 1.785476 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): 4.5333177 4.0565504 2.4983682 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 232.0452969723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000018 -0.000023 -0.000071 Rot= 1.000000 0.000057 -0.000049 0.000336 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724476. 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) = -231.634261170 A.U. after 11 cycles NFock= 11 Conv=0.44D-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=4700898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 7.84D-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 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 3.28D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.019427706 -0.038067358 0.002507664 2 1 -0.000200289 -0.000613805 -0.000327480 3 1 -0.001246017 -0.001396811 0.000333224 4 6 0.001488602 0.015803465 -0.002975872 5 1 0.001433445 0.004257338 0.000103075 6 6 0.003787159 0.026452173 0.003550418 7 1 -0.001277755 -0.001301484 -0.000014647 8 1 0.000377099 0.002063723 0.000162869 9 6 -0.004415276 -0.027903076 -0.003074344 10 1 -0.000313056 -0.002051041 -0.000292088 11 1 0.001148425 0.000794975 -0.000149191 12 6 -0.001837790 -0.011397713 -0.006059294 13 1 -0.001276287 -0.003335983 -0.000461115 14 6 0.020224471 0.035295824 0.006617711 15 1 0.001180183 0.000601767 0.000279367 16 1 0.000354791 0.000798006 -0.000200298 ------------------------------------------------------------------- Cartesian Forces: Max 0.038067358 RMS 0.010753424 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 = 0.000005662 at pt 19 Maximum DWI gradient std dev = 0.003960914 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 = 0.27468 NET REACTION COORDINATE UP TO THIS POINT = 3.21822 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577455 0.652434 1.252329 2 1 0 0.370638 1.018477 2.247175 3 1 0 1.637746 0.506854 1.103301 4 6 0 -0.088883 1.369550 0.172838 5 1 0 -1.066369 1.762772 0.390438 6 6 0 0.291200 1.230055 -1.091846 7 1 0 1.260600 0.850645 -1.350408 8 1 0 -0.294134 1.610503 -1.907417 9 6 0 -0.667134 -0.886218 -1.234645 10 1 0 -0.393470 -1.019917 -2.264195 11 1 0 -1.636169 -0.460372 -1.063515 12 6 0 0.066085 -1.376736 -0.241041 13 1 0 1.022065 -1.819364 -0.457957 14 6 0 -0.177628 -0.989550 1.144688 15 1 0 -1.219997 -0.838319 1.386752 16 1 0 0.306041 -1.605752 1.888178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.080564 1.782069 0.000000 4 C 1.457245 2.153436 2.142722 0.000000 5 H 2.162837 2.463014 3.065573 1.075849 0.000000 6 C 2.431203 3.346661 2.674861 1.327911 2.079410 7 H 2.698187 3.709825 2.506216 2.100154 3.045867 8 H 3.414903 4.248888 3.743611 2.104197 2.428923 9 C 3.178285 4.102183 3.566387 2.721006 3.133278 10 H 4.013153 5.009129 4.218637 3.426581 3.904258 11 H 3.391402 4.144266 4.043407 2.696530 2.716803 12 C 2.570834 3.467134 2.797371 2.781618 3.396723 13 H 3.038510 3.974348 2.868429 3.435300 4.232379 14 C 1.810483 2.355471 2.352981 2.552983 2.988984 15 H 2.339071 2.591938 3.171204 2.761828 2.789609 16 H 2.361647 2.649459 2.617743 3.456991 3.933661 6 7 8 9 10 6 C 0.000000 7 H 1.072633 0.000000 8 H 1.073551 1.817922 0.000000 9 C 2.327532 2.597354 2.612541 0.000000 10 H 2.627841 2.658938 2.656364 1.073657 0.000000 11 H 2.563804 3.192544 2.608016 1.072222 1.816321 12 C 2.751346 2.760214 3.439500 1.328709 2.105151 13 H 3.199209 2.825299 3.949342 2.080240 2.430093 14 C 3.185676 3.417648 4.011133 2.431362 3.415844 15 H 3.564455 4.061774 4.207791 2.679492 3.747738 16 H 4.113705 4.175345 5.011093 3.349153 4.251437 11 12 13 14 15 11 H 0.000000 12 C 2.100918 0.000000 13 H 3.046271 1.075579 0.000000 14 C 2.698802 1.459299 2.167101 0.000000 15 H 2.513932 2.143271 3.064677 1.080741 0.000000 16 H 3.714373 2.154902 2.462249 1.080009 1.780218 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): 4.5336151 4.0452613 2.4905807 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 231.9590523495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000023 -0.000025 -0.000046 Rot= 1.000000 0.000054 -0.000049 0.000319 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724503. 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) = -231.640358777 A.U. after 11 cycles NFock= 11 Conv=0.34D-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=4700930. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 7.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 5.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.96D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018119584 -0.036181264 0.001502061 2 1 -0.000310409 -0.001011644 -0.000303340 3 1 -0.001193156 -0.001385216 0.000253520 4 6 0.001069364 0.012890362 -0.002068002 5 1 0.001347853 0.003750377 0.000183231 6 6 0.004899565 0.026862349 0.003069954 7 1 -0.001162523 -0.001030179 -0.000007646 8 1 0.000639333 0.002524602 0.000201078 9 6 -0.005579678 -0.028052463 -0.003244759 10 1 -0.000593184 -0.002510812 -0.000297928 11 1 0.001031071 0.000590543 -0.000174145 12 6 -0.001041263 -0.009145724 -0.004622001 13 1 -0.001146617 -0.002955593 -0.000289947 14 6 0.018561662 0.033815379 0.005675515 15 1 0.001132197 0.000701848 0.000238686 16 1 0.000465369 0.001137435 -0.000116277 ------------------------------------------------------------------- Cartesian Forces: Max 0.036181264 RMS 0.010280061 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= -0.0013821877 Current lowest Hessian eigenvalue = 0.0010882601 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005316 at pt 19 Maximum DWI gradient std dev = 0.003717491 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 = 0.27472 NET REACTION COORDINATE UP TO THIS POINT = 3.49294 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567493 0.632411 1.252896 2 1 0 0.368149 1.010762 2.245551 3 1 0 1.630027 0.497500 1.104754 4 6 0 -0.088299 1.376236 0.171832 5 1 0 -1.057911 1.787130 0.392123 6 6 0 0.294165 1.245524 -1.090116 7 1 0 1.253881 0.844218 -1.350710 8 1 0 -0.288998 1.629253 -1.905867 9 6 0 -0.670492 -0.902324 -1.236497 10 1 0 -0.398338 -1.038571 -2.266226 11 1 0 -1.630216 -0.456772 -1.064724 12 6 0 0.065611 -1.381434 -0.243356 13 1 0 1.014948 -1.838630 -0.459434 14 6 0 -0.167500 -0.970769 1.147627 15 1 0 -1.212817 -0.833277 1.388311 16 1 0 0.309631 -1.597373 1.887814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080857 0.000000 3 H 1.081261 1.776849 0.000000 4 C 1.466982 2.154583 2.143634 0.000000 5 H 2.171692 2.464060 3.065290 1.075876 0.000000 6 C 2.437277 3.344737 2.676102 1.325095 2.078095 7 H 2.700880 3.707472 2.508187 2.098243 3.044821 8 H 3.421265 4.248370 3.745312 2.102649 2.428356 9 C 3.175705 4.106499 3.568383 2.741200 3.167911 10 H 4.013631 5.014320 4.223421 3.445511 3.935282 11 H 3.374553 4.135825 4.030690 2.695644 2.735879 12 C 2.558560 3.465370 2.791987 2.792994 3.421394 13 H 3.039463 3.981750 2.877935 3.457024 4.262398 14 C 1.766773 2.327837 2.321370 2.543006 2.994934 15 H 2.309997 2.575810 3.151688 2.761577 2.807654 16 H 2.332713 2.633205 2.597137 3.456196 3.944886 6 7 8 9 10 6 C 0.000000 7 H 1.072386 0.000000 8 H 1.073674 1.817954 0.000000 9 C 2.359077 2.601282 2.646219 0.000000 10 H 2.660806 2.667001 2.694271 1.073766 0.000000 11 H 2.569378 3.176851 2.618757 1.071958 1.816486 12 C 2.769504 2.755312 3.457445 1.325792 2.103523 13 H 3.229443 2.837100 3.977268 2.078751 2.429398 14 C 3.183172 3.399440 4.012319 2.437567 3.422320 15 H 3.568615 4.049793 4.215342 2.681138 3.749822 16 H 4.117083 4.164254 5.016123 3.347396 4.250827 11 12 13 14 15 11 H 0.000000 12 C 2.098923 0.000000 13 H 3.045128 1.075620 0.000000 14 C 2.701524 1.468952 2.175778 0.000000 15 H 2.516617 2.144107 3.063957 1.081444 0.000000 16 H 3.712339 2.155937 2.462773 1.080816 1.775161 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): 4.5342700 4.0322508 2.4825575 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 231.8845963410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000029 -0.000026 -0.000015 Rot= 1.000000 0.000051 -0.000049 0.000309 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. 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) = -231.646120774 A.U. after 11 cycles NFock= 11 Conv=0.25D-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=4700949. 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= 4.30D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 5.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.44D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016238150 -0.032665585 0.000503752 2 1 -0.000395291 -0.001265259 -0.000267794 3 1 -0.001101430 -0.001330173 0.000177353 4 6 0.000798020 0.010406196 -0.001137838 5 1 0.001276209 0.003285010 0.000284826 6 6 0.005590079 0.026512238 0.002701622 7 1 -0.001040348 -0.000732521 -0.000026581 8 1 0.000876423 0.002946705 0.000264683 9 6 -0.006261636 -0.027505709 -0.003238634 10 1 -0.000835874 -0.002936284 -0.000278816 11 1 0.000895995 0.000360604 -0.000226701 12 6 -0.000433942 -0.007309711 -0.003244986 13 1 -0.001029086 -0.002615447 -0.000110034 14 6 0.016308950 0.030751904 0.004451744 15 1 0.001044864 0.000755860 0.000197624 16 1 0.000545217 0.001342172 -0.000050219 ------------------------------------------------------------------- Cartesian Forces: Max 0.032665585 RMS 0.009503411 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 = 0.000004858 at pt 19 Maximum DWI gradient std dev = 0.003606946 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 = 0.27473 NET REACTION COORDINATE UP TO THIS POINT = 3.76768 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557991 0.613257 1.252919 2 1 0 0.364985 1.001033 2.243959 3 1 0 1.622457 0.487962 1.105784 4 6 0 -0.087794 1.382093 0.171313 5 1 0 -1.049192 1.810324 0.394733 6 6 0 0.297723 1.261969 -1.088429 7 1 0 1.247465 0.839477 -1.351226 8 1 0 -0.281822 1.652567 -1.903664 9 6 0 -0.674458 -0.919355 -1.238465 10 1 0 -0.405238 -1.061814 -2.268239 11 1 0 -1.624759 -0.454612 -1.066485 12 6 0 0.065421 -1.385528 -0.245047 13 1 0 1.008026 -1.857193 -0.459724 14 6 0 -0.158047 -0.952678 1.150012 15 1 0 -1.205784 -0.827634 1.389678 16 1 0 0.313913 -1.587231 1.887758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081564 0.000000 3 H 1.081867 1.771981 0.000000 4 C 1.475811 2.155476 2.144217 0.000000 5 H 2.180020 2.464647 3.064628 1.075911 0.000000 6 C 2.443457 3.343265 2.677421 1.322877 2.077172 7 H 2.703354 3.705432 2.510195 2.096538 3.043937 8 H 3.427750 4.248015 3.746914 2.101507 2.428245 9 C 3.174086 4.110426 3.570975 2.761940 3.202952 10 H 4.016494 5.020807 4.230529 3.467688 3.969290 11 H 3.359223 4.127593 4.018907 2.695903 2.756151 12 C 2.545912 3.461295 2.785511 2.802955 3.444582 13 H 3.039540 3.986584 2.885843 3.477355 4.291028 14 C 1.724950 2.299406 2.290763 2.532577 2.999794 15 H 2.281616 2.557565 3.132146 2.759930 2.823696 16 H 2.303202 2.613158 2.574916 3.453178 3.953549 6 7 8 9 10 6 C 0.000000 7 H 1.072181 0.000000 8 H 1.073800 1.817972 0.000000 9 C 2.392868 2.607680 2.685411 0.000000 10 H 2.699272 2.680904 2.741534 1.073875 0.000000 11 H 2.577415 3.163134 2.635251 1.071744 1.816628 12 C 2.788278 2.751637 3.478736 1.323486 2.102288 13 H 3.260210 2.850287 4.008376 2.077674 2.429129 14 C 3.181668 3.382821 4.015914 2.443893 3.428914 15 H 3.573233 4.038595 4.225069 2.682882 3.751809 16 H 4.120181 4.153486 5.022556 3.346073 4.250359 11 12 13 14 15 11 H 0.000000 12 C 2.097158 0.000000 13 H 3.044166 1.075667 0.000000 14 C 2.704103 1.477663 2.183832 0.000000 15 H 2.519410 2.144652 3.062880 1.082049 0.000000 16 H 3.710637 2.156685 2.462792 1.081514 1.770466 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): 4.5357244 4.0157552 2.4737326 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 231.8074996824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000035 -0.000028 0.000020 Rot= 1.000000 0.000050 -0.000050 0.000304 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724531. 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) = -231.651410394 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700968. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 6.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-08 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.26D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.23D-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 -0.013819515 -0.027770214 -0.000386494 2 1 -0.000433412 -0.001347026 -0.000228592 3 1 -0.000964658 -0.001208473 0.000105362 4 6 0.000653332 0.008364434 -0.000307115 5 1 0.001211807 0.002851533 0.000389777 6 6 0.005927782 0.025595365 0.002471578 7 1 -0.000914680 -0.000426149 -0.000063781 8 1 0.001070330 0.003277265 0.000351853 9 6 -0.006534789 -0.026453727 -0.003061220 10 1 -0.001020957 -0.003277617 -0.000228075 11 1 0.000751079 0.000122039 -0.000295826 12 6 -0.000028887 -0.005873481 -0.002047016 13 1 -0.000921821 -0.002303009 0.000062671 14 6 0.013543260 0.026321500 0.003094465 15 1 0.000910562 0.000740531 0.000151876 16 1 0.000570567 0.001387031 -0.000009464 ------------------------------------------------------------------- Cartesian Forces: Max 0.027770214 RMS 0.008484176 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 = 0.000004315 at pt 19 Maximum DWI gradient std dev = 0.003720854 at pt 36 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 = 0.27471 NET REACTION COORDINATE UP TO THIS POINT = 4.04238 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549191 0.595600 1.252386 2 1 0 0.361373 0.990121 2.242398 3 1 0 1.615261 0.478592 1.106356 4 6 0 -0.087287 1.387386 0.171279 5 1 0 -1.039970 1.832846 0.398489 6 6 0 0.301857 1.279616 -1.086663 7 1 0 1.241310 0.836703 -1.352132 8 1 0 -0.272467 1.681041 -1.900496 9 6 0 -0.678990 -0.937579 -1.240502 10 1 0 -0.414200 -1.090293 -2.270069 11 1 0 -1.619845 -0.454182 -1.069048 12 6 0 0.065426 -1.389255 -0.246166 13 1 0 1.001141 -1.875496 -0.458705 14 6 0 -0.149530 -0.935891 1.151730 15 1 0 -1.199160 -0.821757 1.390782 16 1 0 0.318621 -1.576100 1.887864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082149 0.000000 3 H 1.082368 1.767622 0.000000 4 C 1.483517 2.156073 2.144515 0.000000 5 H 2.187544 2.464538 3.063549 1.075948 0.000000 6 C 2.449531 3.342155 2.678806 1.321161 2.076593 7 H 2.705674 3.703846 2.512418 2.095042 3.043224 8 H 3.434235 4.247670 3.748408 2.100661 2.428464 9 C 3.173887 4.114484 3.574475 2.783649 3.239113 10 H 4.022193 5.029114 4.240325 3.493700 4.007185 11 H 3.346014 4.120305 4.008536 2.697872 2.778564 12 C 2.533641 3.455715 2.778517 2.811995 3.466903 13 H 3.039474 3.989614 2.892799 3.496849 4.318879 14 C 1.686359 2.271585 2.262147 2.522454 3.004356 15 H 2.254947 2.538388 3.113321 2.757492 2.838469 16 H 2.274483 2.590948 2.552213 3.448721 3.960419 6 7 8 9 10 6 C 0.000000 7 H 1.072016 0.000000 8 H 1.073925 1.818002 0.000000 9 C 2.429337 2.616886 2.730938 0.000000 10 H 2.744021 2.701228 2.799457 1.073984 0.000000 11 H 2.588301 3.151623 2.658178 1.071577 1.816774 12 C 2.808061 2.749682 3.503954 1.321692 2.101333 13 H 3.292121 2.865644 4.043488 2.076953 2.429150 14 C 3.181607 3.368360 4.022378 2.450124 3.435491 15 H 3.578624 4.028642 4.237366 2.684706 3.753678 16 H 4.123494 4.143736 5.030907 3.345088 4.249875 11 12 13 14 15 11 H 0.000000 12 C 2.095622 0.000000 13 H 3.043389 1.075716 0.000000 14 C 2.706607 1.485214 2.190982 0.000000 15 H 2.522469 2.144954 3.061419 1.082541 0.000000 16 H 3.709404 2.157106 2.462084 1.082094 1.766290 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): 4.5384113 3.9936259 2.4634092 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 231.7069410756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000041 -0.000029 0.000058 Rot= 1.000000 0.000049 -0.000051 0.000301 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.656126521 A.U. after 11 cycles NFock= 11 Conv=0.18D-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=4701029. 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= 4.32D-02 5.59D-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= 1.17D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 5.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.12D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.21D-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 -0.010992846 -0.021900257 -0.001083785 2 1 -0.000413650 -0.001255879 -0.000191810 3 1 -0.000787626 -0.001016167 0.000037363 4 6 0.000617646 0.006795913 0.000356565 5 1 0.001145710 0.002443236 0.000480830 6 6 0.005971393 0.024268415 0.002358048 7 1 -0.000786991 -0.000125362 -0.000110319 8 1 0.001207225 0.003475638 0.000457602 9 6 -0.006473878 -0.025038709 -0.002755418 10 1 -0.001134624 -0.003494984 -0.000144035 11 1 0.000602240 -0.000112609 -0.000369658 12 6 0.000173124 -0.004850458 -0.001100462 13 1 -0.000821134 -0.002008690 0.000212108 14 6 0.010430972 0.020896804 0.001751069 15 1 0.000732899 0.000651175 0.000098006 16 1 0.000529540 0.001271934 0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.025038709 RMS 0.007324711 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 = 0.000003572 at pt 28 Maximum DWI gradient std dev = 0.004102781 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27463 NET REACTION COORDINATE UP TO THIS POINT = 4.31701 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541451 0.580250 1.251310 2 1 0 0.357700 0.979124 2.240848 3 1 0 1.608780 0.469955 1.106383 4 6 0 -0.086692 1.392399 0.171719 5 1 0 -1.030090 1.854978 0.403557 6 6 0 0.306563 1.298707 -1.084694 7 1 0 1.235446 0.836314 -1.353590 8 1 0 -0.260872 1.715077 -1.896005 9 6 0 -0.684059 -0.957276 -1.242565 10 1 0 -0.425155 -1.124476 -2.271485 11 1 0 -1.615592 -0.455886 -1.072652 12 6 0 0.065523 -1.392890 -0.246780 13 1 0 0.994202 -1.893810 -0.456288 14 6 0 -0.142314 -0.921198 1.152674 15 1 0 -1.193335 -0.816170 1.391470 16 1 0 0.323297 -1.565016 1.887951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082613 0.000000 3 H 1.082756 1.763934 0.000000 4 C 1.489854 2.156287 2.144557 0.000000 5 H 2.193937 2.463478 3.062008 1.075978 0.000000 6 C 2.455253 3.341254 2.680191 1.319849 2.076287 7 H 2.707896 3.702812 2.514969 2.093764 3.042679 8 H 3.440515 4.247094 3.749702 2.099986 2.428838 9 C 3.175731 4.119353 3.579338 2.806781 3.276923 10 H 4.031191 5.039756 4.253128 3.523984 4.049561 11 H 3.335748 4.114902 4.000245 2.702250 2.803943 12 C 2.522708 3.449653 2.771801 2.820664 3.488832 13 H 3.040040 3.991670 2.899489 3.515949 4.346321 14 C 1.652758 2.246188 2.236914 2.513583 3.009398 15 H 2.231393 2.519967 3.096327 2.755037 2.852658 16 H 2.248347 2.568728 2.530696 3.443812 3.966288 6 7 8 9 10 6 C 0.000000 7 H 1.071885 0.000000 8 H 1.074044 1.818077 0.000000 9 C 2.468950 2.629409 2.783441 0.000000 10 H 2.795658 2.728521 2.868978 1.074088 0.000000 11 H 2.602580 3.142790 2.688169 1.071455 1.816963 12 C 2.829292 2.750109 3.533544 1.320311 2.100533 13 H 3.325644 2.883908 4.083143 2.076508 2.429277 14 C 3.183596 3.356849 4.032176 2.456004 3.441828 15 H 3.585218 4.020577 4.252551 2.686524 3.755315 16 H 4.127688 4.135939 5.041684 3.344285 4.249136 11 12 13 14 15 11 H 0.000000 12 C 2.094324 0.000000 13 H 3.042788 1.075760 0.000000 14 C 2.709085 1.491362 2.196907 0.000000 15 H 2.525867 2.145039 3.059548 1.082912 0.000000 16 H 3.708724 2.157116 2.460422 1.082556 1.762792 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): 4.5427072 3.9634798 2.4507920 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 231.5548694039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000047 -0.000028 0.000097 Rot= 1.000000 0.000048 -0.000052 0.000298 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.660228762 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4701029. 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= 4.33D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 5.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 6.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.44D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.008024346 -0.015719476 -0.001532998 2 1 -0.000339054 -0.001026986 -0.000160928 3 1 -0.000588268 -0.000773838 -0.000026101 4 6 0.000672902 0.005725561 0.000823272 5 1 0.001068062 0.002059593 0.000542857 6 6 0.005769487 0.022659619 0.002310322 7 1 -0.000657418 0.000155514 -0.000156487 8 1 0.001276712 0.003513144 0.000571170 9 6 -0.006150747 -0.023368234 -0.002387031 10 1 -0.001169583 -0.003558124 -0.000032455 11 1 0.000454311 -0.000331766 -0.000435421 12 6 0.000185736 -0.004253881 -0.000440743 13 1 -0.000722657 -0.001728586 0.000323172 14 6 0.007268868 0.015110293 0.000570356 15 1 0.000529358 0.000506093 0.000035867 16 1 0.000426638 0.001031076 -0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.023368234 RMS 0.006177545 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 = 0.000002518 at pt 33 Maximum DWI gradient std dev = 0.004686160 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 = 0.27450 NET REACTION COORDINATE UP TO THIS POINT = 4.59151 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535177 0.568048 1.249759 2 1 0 0.354505 0.969309 2.239281 3 1 0 1.603413 0.462724 1.105747 4 6 0 -0.085912 1.397444 0.172603 5 1 0 -1.019610 1.876652 0.409935 6 6 0 0.311778 1.319299 -1.082436 7 1 0 1.230023 0.838806 -1.355708 8 1 0 -0.247262 1.754352 -1.889898 9 6 0 -0.689582 -0.978520 -1.244602 10 1 0 -0.437750 -1.164110 -2.272216 11 1 0 -1.612202 -0.460178 -1.077454 12 6 0 0.065582 -1.396749 -0.246981 13 1 0 0.987258 -1.912105 -0.452523 14 6 0 -0.136785 -0.909423 1.152788 15 1 0 -1.188762 -0.811447 1.391526 16 1 0 0.327310 -1.555174 1.887845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082963 0.000000 3 H 1.083033 1.761051 0.000000 4 C 1.494628 2.156021 2.144360 0.000000 5 H 2.198889 2.461295 3.060000 1.075993 0.000000 6 C 2.460369 3.340378 2.681453 1.318858 2.076152 7 H 2.710088 3.702366 2.517860 2.092724 3.042280 8 H 3.446298 4.246003 3.750626 2.099363 2.429138 9 C 3.180211 4.125724 3.585966 2.831623 3.316387 10 H 4.043669 5.052994 4.268908 3.558439 4.096185 11 H 3.329324 4.112432 3.994784 2.709790 2.832714 12 C 2.514195 3.444300 2.766304 2.829578 3.510604 13 H 3.041923 3.993587 2.906487 3.534910 4.373333 14 C 1.625993 2.225189 2.216594 2.506987 3.015530 15 H 2.212480 2.504287 3.082438 2.753407 2.866707 16 H 2.226754 2.548973 2.512375 3.439587 3.971882 6 7 8 9 10 6 C 0.000000 7 H 1.071786 0.000000 8 H 1.074147 1.818228 0.000000 9 C 2.511771 2.645733 2.842648 0.000000 10 H 2.853891 2.762812 2.949555 1.074176 0.000000 11 H 2.620737 3.137360 2.725302 1.071376 1.817227 12 C 2.852283 2.753708 3.567421 1.319256 2.099772 13 H 3.360809 2.905545 4.127105 2.076237 2.429285 14 C 3.188202 3.349182 4.045471 2.461267 3.447622 15 H 3.593353 4.015116 4.270538 2.688172 3.756514 16 H 4.133450 4.131183 5.055140 3.343475 4.247865 11 12 13 14 15 11 H 0.000000 12 C 2.093277 0.000000 13 H 3.042338 1.075791 0.000000 14 C 2.711578 1.495925 2.201333 0.000000 15 H 2.529536 2.144916 3.057292 1.083168 0.000000 16 H 3.708601 2.156636 2.457693 1.082907 1.760096 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): 4.5488046 3.9235397 2.4352398 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 231.3222763324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000052 -0.000026 0.000129 Rot= 1.000000 0.000046 -0.000051 0.000288 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.663757041 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.70D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005311310 -0.010145780 -0.001732443 2 1 -0.000229420 -0.000735610 -0.000137105 3 1 -0.000397033 -0.000526676 -0.000082269 4 6 0.000792856 0.005126021 0.001095679 5 1 0.000970859 0.001709203 0.000566654 6 6 0.005375107 0.020893214 0.002271660 7 1 -0.000526928 0.000398336 -0.000192691 8 1 0.001273268 0.003384085 0.000673038 9 6 -0.005643178 -0.021546414 -0.002026875 10 1 -0.001128114 -0.003456599 0.000088744 11 1 0.000313187 -0.000521008 -0.000480280 12 6 0.000047850 -0.004047447 -0.000060272 13 1 -0.000622993 -0.001467336 0.000385547 14 6 0.004468785 0.009853392 -0.000316960 15 1 0.000331354 0.000345988 -0.000029196 16 1 0.000285710 0.000736632 -0.000023231 ------------------------------------------------------------------- Cartesian Forces: Max 0.021546414 RMS 0.005210554 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 = 0.000001323 at pt 33 Maximum DWI gradient std dev = 0.005257206 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 = 0.27438 NET REACTION COORDINATE UP TO THIS POINT = 4.86589 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530596 0.559361 1.247861 2 1 0 0.352308 0.961629 2.237690 3 1 0 1.599411 0.457329 1.104363 4 6 0 -0.084870 1.402808 0.173857 5 1 0 -1.008876 1.897446 0.417358 6 6 0 0.317333 1.341087 -1.079877 7 1 0 1.225281 0.844495 -1.358457 8 1 0 -0.232321 1.797360 -1.882145 9 6 0 -0.695373 -1.001003 -1.246568 10 1 0 -0.451235 -1.207720 -2.272062 11 1 0 -1.609884 -0.467330 -1.083392 12 6 0 0.065465 -1.401139 -0.246898 13 1 0 0.980515 -1.930030 -0.447687 14 6 0 -0.133110 -0.900930 1.152137 15 1 0 -1.185731 -0.807912 1.390761 16 1 0 0.330049 -1.547470 1.887477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083221 0.000000 3 H 1.083220 1.758981 0.000000 4 C 1.497894 2.155266 2.143962 0.000000 5 H 2.202313 2.458086 3.057626 1.075986 0.000000 6 C 2.464740 3.339381 2.682472 1.318115 2.076073 7 H 2.712339 3.702442 2.520982 2.091936 3.041986 8 H 3.451322 4.244206 3.751020 2.098704 2.429150 9 C 3.187462 4.133959 3.594390 2.858081 3.356776 10 H 4.059116 5.068493 4.286931 3.596053 4.145600 11 H 3.327235 4.113601 3.992598 2.720985 2.864547 12 C 2.508827 3.440658 2.762752 2.839322 3.532153 13 H 3.045386 3.995946 2.913996 3.553754 4.399495 14 C 1.606897 2.209792 2.201994 2.503311 3.022876 15 H 2.199008 2.492816 3.072438 2.753186 2.880583 16 H 2.210896 2.533519 2.498752 3.436974 3.977614 6 7 8 9 10 6 C 0.000000 7 H 1.071718 0.000000 8 H 1.074215 1.818461 0.000000 9 C 2.557097 2.665951 2.906752 0.000000 10 H 2.916919 2.803028 3.038167 1.074231 0.000000 11 H 2.642830 3.136033 2.768485 1.071337 1.817575 12 C 2.876994 2.761088 3.604594 1.318455 2.098971 13 H 3.397011 2.930427 4.173976 2.076030 2.428988 14 C 3.195533 3.345866 4.061709 2.465754 3.452603 15 H 3.602979 4.012683 4.290495 2.689468 3.757073 16 H 4.141149 4.130257 5.070916 3.342507 4.245892 11 12 13 14 15 11 H 0.000000 12 C 2.092490 0.000000 13 H 3.042002 1.075806 0.000000 14 C 2.714123 1.498980 2.204234 0.000000 15 H 2.533246 2.144606 3.054777 1.083330 0.000000 16 H 3.708922 2.155684 2.454067 1.083168 1.758198 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): 4.5565640 3.8740090 2.4167026 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 230.9952625987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000053 -0.000021 0.000150 Rot= 1.000000 0.000042 -0.000047 0.000267 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.666814623 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 9.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.87D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.003211027 -0.005973577 -0.001750276 2 1 -0.000115246 -0.000472646 -0.000119459 3 1 -0.000244569 -0.000326499 -0.000127274 4 6 0.000937669 0.004869152 0.001213563 5 1 0.000854089 0.001405990 0.000554914 6 6 0.004862819 0.019095590 0.002207358 7 1 -0.000401015 0.000584625 -0.000212134 8 1 0.001201561 0.003122894 0.000738563 9 6 -0.005041593 -0.019688691 -0.001721716 10 1 -0.001026595 -0.003217624 0.000190432 11 1 0.000187665 -0.000665096 -0.000496093 12 6 -0.000168499 -0.004101121 0.000105821 13 1 -0.000522700 -0.001235989 0.000401298 14 6 0.002372592 0.005910415 -0.000860789 15 1 0.000171977 0.000217597 -0.000087558 16 1 0.000142872 0.000474980 -0.000036650 ------------------------------------------------------------------- Cartesian Forces: Max 0.019688691 RMS 0.004501541 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 = 0.000000359 at pt 24 Maximum DWI gradient std dev = 0.005678676 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 = 0.27443 NET REACTION COORDINATE UP TO THIS POINT = 5.14032 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527566 0.553704 1.245744 2 1 0 0.351373 0.956169 2.236083 3 1 0 1.596690 0.453612 1.102228 4 6 0 -0.083535 1.408680 0.175387 5 1 0 -0.998351 1.916923 0.425404 6 6 0 0.323008 1.363580 -1.077073 7 1 0 1.221407 0.853290 -1.361669 8 1 0 -0.216975 1.841958 -1.873033 9 6 0 -0.701214 -1.024211 -1.248442 10 1 0 -0.464720 -1.253150 -2.271016 11 1 0 -1.608715 -0.477245 -1.090192 12 6 0 0.065081 -1.406248 -0.246662 13 1 0 0.974214 -1.947190 -0.442189 14 6 0 -0.131072 -0.895255 1.150905 15 1 0 -1.184166 -0.805378 1.389120 16 1 0 0.331223 -1.541956 1.886940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083417 0.000000 3 H 1.083347 1.757556 0.000000 4 C 1.500031 2.154154 2.143443 0.000000 5 H 2.204483 2.454253 3.055095 1.075968 0.000000 6 C 2.468445 3.338231 2.683218 1.317561 2.075961 7 H 2.714732 3.702886 2.524157 2.091382 3.041755 8 H 3.455534 4.241754 3.750876 2.097990 2.428782 9 C 3.196979 4.143882 3.604161 2.885789 3.397105 10 H 4.076389 5.085374 4.305952 3.635317 4.195808 11 H 3.329136 4.118340 3.993473 2.735796 2.898554 12 C 2.506507 3.439040 2.761234 2.850269 3.553312 13 H 3.050095 3.998820 2.921738 3.572408 4.424376 14 C 1.594453 2.199576 2.192482 2.502402 3.030985 15 H 2.190362 2.485613 3.066028 2.754376 2.893820 16 H 2.200334 2.522485 2.489874 3.436232 3.983428 6 7 8 9 10 6 C 0.000000 7 H 1.071687 0.000000 8 H 1.074235 1.818764 0.000000 9 C 2.603832 2.689666 2.973134 0.000000 10 H 2.982161 2.847283 3.130409 1.074243 0.000000 11 H 2.668401 3.139047 2.815757 1.071342 1.817993 12 C 2.903111 2.772336 3.643554 1.317848 2.098127 13 H 3.433416 2.957911 4.221836 2.075811 2.428339 14 C 3.205060 3.346587 4.079696 2.469526 3.456725 15 H 3.613594 4.013080 4.311090 2.690328 3.756953 16 H 4.150612 4.133170 5.088104 3.341348 4.243293 11 12 13 14 15 11 H 0.000000 12 C 2.091933 0.000000 13 H 3.041738 1.075812 0.000000 14 C 2.716740 1.500927 2.205940 0.000000 15 H 2.536711 2.144166 3.052218 1.083435 0.000000 16 H 3.709486 2.154415 2.449999 1.083368 1.756922 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): 4.5656034 3.8172441 2.3958110 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 230.5850520155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000050 -0.000016 0.000158 Rot= 1.000000 0.000037 -0.000041 0.000237 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724438. 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) = -231.669510657 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=4700861. 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= 4.33D-02 4.89D-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= 1.15D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.97D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810504 -0.003369437 -0.001691416 2 1 -0.000019992 -0.000292429 -0.000106037 3 1 -0.000142123 -0.000199220 -0.000160108 4 6 0.001064091 0.004760045 0.001239588 5 1 0.000729457 0.001156197 0.000521477 6 6 0.004314830 0.017361439 0.002117534 7 1 -0.000289607 0.000707668 -0.000214053 8 1 0.001081181 0.002794512 0.000755313 9 6 -0.004428197 -0.017891478 -0.001475342 10 1 -0.000892674 -0.002901465 0.000251674 11 1 0.000086903 -0.000757660 -0.000484980 12 6 -0.000382321 -0.004229274 0.000157237 13 1 -0.000427549 -0.001041629 0.000386698 14 6 0.001026105 0.003461376 -0.001128246 15 1 0.000064703 0.000144794 -0.000131862 16 1 0.000025694 0.000296561 -0.000037477 ------------------------------------------------------------------- Cartesian Forces: Max 0.017891478 RMS 0.003994119 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 = 0.000000176 at pt 73 Maximum DWI gradient std dev = 0.005964766 at pt 71 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 = 0.27461 NET REACTION COORDINATE UP TO THIS POINT = 5.41493 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525713 0.550104 1.243456 2 1 0 0.351682 0.952294 2.234466 3 1 0 1.594947 0.450971 1.099380 4 6 0 -0.081921 1.415113 0.177124 5 1 0 -0.988351 1.934914 0.433759 6 6 0 0.328642 1.386414 -1.074078 7 1 0 1.218443 0.864809 -1.365135 8 1 0 -0.201968 1.886481 -1.862958 9 6 0 -0.706951 -1.047764 -1.250226 10 1 0 -0.477570 -1.298695 -2.269231 11 1 0 -1.608608 -0.489575 -1.097531 12 6 0 0.064412 -1.412114 -0.246348 13 1 0 0.968492 -1.963418 -0.436335 14 6 0 -0.130249 -0.891458 1.149273 15 1 0 -1.183750 -0.803294 1.386672 16 1 0 0.330884 -1.538001 1.886418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083579 0.000000 3 H 1.083441 1.756546 0.000000 4 C 1.501507 2.152875 2.142897 0.000000 5 H 2.205833 2.450261 3.052633 1.075952 0.000000 6 C 2.471682 3.336983 2.683747 1.317152 2.075788 7 H 2.717289 3.703520 2.527222 2.091014 3.041560 8 H 3.459079 4.238882 3.750338 2.097268 2.428096 9 C 3.207973 4.154999 3.614635 2.914404 3.436765 10 H 4.094339 5.102735 4.324835 3.675043 4.245383 11 H 3.334139 4.126007 3.996724 2.753789 2.933891 12 C 2.506515 3.439097 2.761269 2.862508 3.573997 13 H 3.055413 4.001876 2.929188 3.590845 4.447841 14 C 1.586587 2.193017 2.186528 2.503533 3.039191 15 H 2.185054 2.481611 3.062167 2.756513 2.905857 16 H 2.193522 2.514585 2.484611 3.437000 3.988952 6 7 8 9 10 6 C 0.000000 7 H 1.071696 0.000000 8 H 1.074219 1.819123 0.000000 9 C 2.651170 2.716299 3.039776 0.000000 10 H 3.047652 2.893890 3.222788 1.074222 0.000000 11 H 2.696817 3.146138 2.865336 1.071389 1.818462 12 C 2.930310 2.787086 3.683085 1.317393 2.097300 13 H 3.469510 2.987308 4.269303 2.075560 2.427438 14 C 3.215987 3.350476 4.098246 2.472774 3.460151 15 H 3.624561 4.015662 4.331152 2.690787 3.756294 16 H 4.161339 4.139305 5.105764 3.340055 4.240316 11 12 13 14 15 11 H 0.000000 12 C 2.091551 0.000000 13 H 3.041519 1.075821 0.000000 14 C 2.719409 1.502243 2.206917 0.000000 15 H 2.539723 2.143671 3.049818 1.083511 0.000000 16 H 3.710091 2.153031 2.445957 1.083532 1.756034 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): 4.5756094 3.7561798 2.3734290 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 230.1173444861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000045 -0.000011 0.000160 Rot= 1.000000 0.000031 -0.000035 0.000204 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724382. 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) = -231.671919213 A.U. after 10 cycles NFock= 10 Conv=0.70D-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=4700789. 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= 4.33D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 3.03D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950424 -0.001950067 -0.001633487 2 1 0.000050634 -0.000193294 -0.000095800 3 1 -0.000080091 -0.000135834 -0.000183941 4 6 0.001145538 0.004643145 0.001224421 5 1 0.000611754 0.000953430 0.000481013 6 6 0.003786423 0.015732509 0.002018976 7 1 -0.000199675 0.000775848 -0.000202964 8 1 0.000939703 0.002456634 0.000732862 9 6 -0.003849412 -0.016203720 -0.001267663 10 1 -0.000752684 -0.002567245 0.000275249 11 1 0.000013994 -0.000804604 -0.000456450 12 6 -0.000543575 -0.004291047 0.000173052 13 1 -0.000343896 -0.000881415 0.000360743 14 6 0.000231075 0.002146756 -0.001236206 15 1 0.000000141 0.000120643 -0.000161725 16 1 -0.000059503 0.000198261 -0.000028082 ------------------------------------------------------------------- Cartesian Forces: Max 0.016203720 RMS 0.003595550 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 = 0.000000326 at pt 70 Maximum DWI gradient std dev = 0.006051153 at pt 71 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 = 0.27474 NET REACTION COORDINATE UP TO THIS POINT = 5.68967 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524695 0.547690 1.240974 2 1 0 0.353130 0.949248 2.232827 3 1 0 1.593880 0.448766 1.095819 4 6 0 -0.080061 1.422049 0.179035 5 1 0 -0.979001 1.951450 0.442290 6 6 0 0.334152 1.409415 -1.070916 7 1 0 1.216324 0.878624 -1.368684 8 1 0 -0.187715 1.930063 -1.852229 9 6 0 -0.712504 -1.071479 -1.251923 10 1 0 -0.489477 -1.343471 -2.266887 11 1 0 -1.609398 -0.503938 -1.105172 12 6 0 0.063489 -1.418657 -0.245972 13 1 0 0.963380 -1.978719 -0.430245 14 6 0 -0.130285 -0.888687 1.147351 15 1 0 -1.184180 -0.801102 1.383500 16 1 0 0.329194 -1.534863 1.886061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083723 0.000000 3 H 1.083518 1.755771 0.000000 4 C 1.502647 2.151571 2.142394 0.000000 5 H 2.206704 2.446426 3.050389 1.075947 0.000000 6 C 2.474614 3.335690 2.684120 1.316856 2.075564 7 H 2.719960 3.704183 2.530040 2.090779 3.041387 8 H 3.462137 4.235822 3.749574 2.096592 2.427222 9 C 3.219768 4.166821 3.625251 2.943688 3.475555 10 H 4.112192 5.119958 4.342842 3.714600 4.293691 11 H 3.341359 4.135880 4.001624 2.774434 2.970012 12 C 2.508035 3.440249 2.762204 2.875908 3.594178 13 H 3.060745 4.004666 2.935828 3.609046 4.469943 14 C 1.581437 2.188597 2.182701 2.505924 3.046934 15 H 2.181698 2.479597 3.059828 2.759024 2.916251 16 H 2.188923 2.508312 2.481672 3.438714 3.993774 6 7 8 9 10 6 C 0.000000 7 H 1.071743 0.000000 8 H 1.074183 1.819524 0.000000 9 C 2.698719 2.745343 3.105644 0.000000 10 H 3.112410 2.941808 3.313462 1.074185 0.000000 11 H 2.727541 3.156837 2.916100 1.071474 1.818961 12 C 2.958342 2.804819 3.722512 1.317056 2.096550 13 H 3.505117 3.018122 4.315743 2.075290 2.426435 14 C 3.227643 3.356661 4.116567 2.475663 3.463071 15 H 3.635364 4.019753 4.349959 2.690917 3.755276 16 H 4.172830 4.147925 5.123253 3.338683 4.237196 11 12 13 14 15 11 H 0.000000 12 C 2.091288 0.000000 13 H 3.041331 1.075839 0.000000 14 C 2.722070 1.503252 2.207506 0.000000 15 H 2.542165 2.143183 3.047698 1.083573 0.000000 16 H 3.710582 2.151666 2.442227 1.083678 1.755356 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): 4.5864939 3.6931040 2.3502848 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 229.6174707237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000039 -0.000009 0.000158 Rot= 1.000000 0.000027 -0.000029 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724340. 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) = -231.674082304 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4700736. 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= 4.32D-02 4.82D-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 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.06D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000419908 -0.001232591 -0.001602971 2 1 0.000102414 -0.000146731 -0.000088819 3 1 -0.000043132 -0.000112941 -0.000203164 4 6 0.001177274 0.004450698 0.001192539 5 1 0.000508767 0.000786640 0.000441675 6 6 0.003300151 0.014217545 0.001924235 7 1 -0.000130987 0.000803617 -0.000184595 8 1 0.000798829 0.002140990 0.000689266 9 6 -0.003320616 -0.014638906 -0.001081806 10 1 -0.000622294 -0.002250670 0.000275872 11 1 -0.000035006 -0.000817551 -0.000419846 12 6 -0.000641007 -0.004231896 0.000189510 13 1 -0.000273787 -0.000747512 0.000334575 14 6 -0.000242515 0.001501942 -0.001270369 15 1 -0.000038143 0.000125522 -0.000181336 16 1 -0.000120042 0.000151842 -0.000014766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638906 RMS 0.003250524 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 = 0.000000351 at pt 69 Maximum DWI gradient std dev = 0.005961994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27481 NET REACTION COORDINATE UP TO THIS POINT = 5.96448 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524302 0.545888 1.238242 2 1 0 0.355666 0.946502 2.231126 3 1 0 1.593295 0.446530 1.091484 4 6 0 -0.078000 1.429374 0.181111 5 1 0 -0.970319 1.966602 0.450984 6 6 0 0.339496 1.432506 -1.067585 7 1 0 1.214961 0.894389 -1.372203 8 1 0 -0.174405 1.972384 -1.841029 9 6 0 -0.717833 -1.095281 -1.253528 10 1 0 -0.500327 -1.387154 -2.264112 11 1 0 -1.610932 -0.520026 -1.112969 12 6 0 0.062361 -1.425741 -0.245519 13 1 0 0.958870 -1.993132 -0.423918 14 6 0 -0.130981 -0.886383 1.145183 15 1 0 -1.185278 -0.798400 1.379641 16 1 0 0.326261 -1.532019 1.885949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083857 0.000000 3 H 1.083585 1.755130 0.000000 4 C 1.503610 2.150301 2.141960 0.000000 5 H 2.207283 2.442897 3.048439 1.075955 0.000000 6 C 2.477314 3.334360 2.684351 1.316645 2.075314 7 H 2.722662 3.704738 2.532483 2.090632 3.041234 8 H 3.464822 4.232712 3.748683 2.095997 2.426280 9 C 3.231913 4.179006 3.635599 2.973459 3.513437 10 H 4.129529 5.136715 4.359550 3.753706 4.340544 11 H 3.350163 4.147431 4.007607 2.797264 3.006602 12 C 2.510430 3.441995 2.763464 2.890224 3.613798 13 H 3.065657 4.006814 2.941239 3.626942 4.490737 14 C 1.577801 2.185306 2.180061 2.508979 3.053838 15 H 2.179396 2.478752 3.058325 2.761434 2.924696 16 H 2.185508 2.502614 2.480163 3.440894 3.997574 6 7 8 9 10 6 C 0.000000 7 H 1.071822 0.000000 8 H 1.074140 1.819948 0.000000 9 C 2.746311 2.776430 3.170338 0.000000 10 H 3.176076 2.990511 3.401723 1.074141 0.000000 11 H 2.760183 3.170717 2.967456 1.071588 1.819474 12 C 2.987000 2.825050 3.761511 1.316810 2.095907 13 H 3.540187 3.050017 4.360944 2.075023 2.425444 14 C 3.239589 3.364512 4.134234 2.478275 3.465614 15 H 3.645653 4.024839 4.367130 2.690766 3.754028 16 H 4.184728 4.158461 5.140221 3.337243 4.234058 11 12 13 14 15 11 H 0.000000 12 C 2.091100 0.000000 13 H 3.041169 1.075865 0.000000 14 C 2.724651 1.504107 2.207882 0.000000 15 H 2.543969 2.142733 3.045912 1.083630 0.000000 16 H 3.710843 2.150371 2.438915 1.083813 1.754792 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): 4.5983257 3.6294909 2.3268924 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 229.1044044462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000034 -0.000008 0.000156 Rot= 1.000000 0.000023 -0.000024 0.000150 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. 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) = -231.676026574 A.U. after 10 cycles NFock= 10 Conv=0.62D-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=4700675. 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= 4.30D-02 4.81D-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= 1.17D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.08D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000066775 -0.000876201 -0.001593744 2 1 0.000142953 -0.000126340 -0.000084963 3 1 -0.000019935 -0.000110750 -0.000220663 4 6 0.001167227 0.004178234 0.001151175 5 1 0.000421192 0.000646413 0.000405678 6 6 0.002861186 0.012815079 0.001836513 7 1 -0.000079316 0.000804284 -0.000163182 8 1 0.000669445 0.001858907 0.000637898 9 6 -0.002844183 -0.013196329 -0.000911487 10 1 -0.000507138 -0.001965802 0.000265619 11 1 -0.000066666 -0.000807859 -0.000381120 12 6 -0.000684724 -0.004057496 0.000213892 13 1 -0.000215678 -0.000632419 0.000311460 14 6 -0.000549892 0.001195771 -0.001270057 15 1 -0.000062414 0.000143058 -0.000195012 16 1 -0.000165282 0.000131450 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.013196329 RMS 0.002937294 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 = 0.000000340 at pt 69 Maximum DWI gradient std dev = 0.005800810 at pt 71 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 6.23931 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524440 0.544377 1.235208 2 1 0 0.359329 0.943770 2.229315 3 1 0 1.593095 0.443961 1.086269 4 6 0 -0.075777 1.436960 0.183346 5 1 0 -0.962303 1.980405 0.459857 6 6 0 0.344654 1.455645 -1.064073 7 1 0 1.214285 0.911857 -1.375617 8 1 0 -0.162115 2.013374 -1.829452 9 6 0 -0.722914 -1.119139 -1.255031 10 1 0 -0.510083 -1.429682 -2.260988 11 1 0 -1.613099 -0.537627 -1.120843 12 6 0 0.061077 -1.433214 -0.244962 13 1 0 0.954955 -2.006654 -0.417318 14 6 0 -0.132252 -0.884233 1.142789 15 1 0 -1.186972 -0.794932 1.375085 16 1 0 0.322094 -1.529190 1.886114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.083646 1.754577 0.000000 4 C 1.504452 2.149079 2.141599 0.000000 5 H 2.207657 2.439735 3.046820 1.075974 0.000000 6 C 2.479804 3.332962 2.684414 1.316498 2.075059 7 H 2.725314 3.705065 2.534424 2.090541 3.041101 8 H 3.467197 4.229604 3.747699 2.095487 2.425350 9 C 3.244144 4.191361 3.645389 3.003558 3.550398 10 H 4.146147 5.152860 4.374703 3.792233 4.385909 11 H 3.360176 4.160356 4.014291 2.821925 3.043458 12 C 2.513260 3.443988 2.764604 2.905181 3.632750 13 H 3.069845 4.008046 2.945082 3.644404 4.510206 14 C 1.575028 2.182609 2.178098 2.512301 3.059662 15 H 2.177670 2.478677 3.057293 2.763392 2.930975 16 H 2.182728 2.496938 2.479620 3.443220 4.000143 6 7 8 9 10 6 C 0.000000 7 H 1.071925 0.000000 8 H 1.074096 1.820380 0.000000 9 C 2.793865 2.809312 3.233743 0.000000 10 H 3.238564 3.039759 3.487397 1.074097 0.000000 11 H 2.794486 3.187478 3.019120 1.071723 1.819982 12 C 3.016101 2.847390 3.799920 1.316634 2.095375 13 H 3.574671 3.082741 4.404837 2.074775 2.424531 14 C 3.251570 3.373644 4.151053 2.480646 3.467848 15 H 3.655197 4.030574 4.382462 2.690347 3.752614 16 H 4.196827 4.170564 5.156515 3.335713 4.230943 11 12 13 14 15 11 H 0.000000 12 C 2.090959 0.000000 13 H 3.041034 1.075899 0.000000 14 C 2.727100 1.504862 2.208118 0.000000 15 H 2.545083 2.142331 3.044475 1.083683 0.000000 16 H 3.710790 2.149146 2.436039 1.083943 1.754299 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): 4.6112093 3.5662353 2.3035921 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 228.5906872679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000028 -0.000008 0.000152 Rot= 1.000000 0.000020 -0.000020 0.000129 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. 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) = -231.677772874 A.U. after 10 cycles NFock= 10 Conv=0.59D-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=4700595. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 5.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.08D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192866 -0.000694339 -0.001590640 2 1 0.000177217 -0.000116552 -0.000083542 3 1 -0.000004349 -0.000117484 -0.000237265 4 6 0.001127152 0.003847363 0.001101206 5 1 0.000346743 0.000526213 0.000372539 6 6 0.002468630 0.011522299 0.001753648 7 1 -0.000040080 0.000787829 -0.000141168 8 1 0.000554773 0.001611258 0.000585466 9 6 -0.002418975 -0.011871639 -0.000756708 10 1 -0.000407427 -0.001714532 0.000250791 11 1 -0.000086806 -0.000784361 -0.000343277 12 6 -0.000690629 -0.003797325 0.000242395 13 1 -0.000167009 -0.000530800 0.000290978 14 6 -0.000771450 0.001046387 -0.001247650 15 1 -0.000079154 0.000163899 -0.000205260 16 1 -0.000201502 0.000121784 0.000008486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011871639 RMS 0.002648941 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 = 0.000000320 at pt 69 Maximum DWI gradient std dev = 0.005640167 at pt 71 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 = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 6.51415 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525082 0.542980 1.231834 2 1 0 0.364217 0.940931 2.227349 3 1 0 1.593234 0.440869 1.080049 4 6 0 -0.073426 1.444681 0.185734 5 1 0 -0.954957 1.992848 0.468916 6 6 0 0.349616 1.478806 -1.060369 7 1 0 1.214255 0.930869 -1.378876 8 1 0 -0.150887 2.053049 -1.817553 9 6 0 -0.727734 -1.143032 -1.256424 10 1 0 -0.518723 -1.471079 -2.257567 11 1 0 -1.615833 -0.556609 -1.128751 12 6 0 0.059676 -1.440934 -0.244281 13 1 0 0.951650 -2.019226 -0.410415 14 6 0 -0.134082 -0.882069 1.140186 15 1 0 -1.189252 -0.790535 1.369793 16 1 0 0.316635 -1.526251 1.886568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084109 0.000000 3 H 1.083704 1.754093 0.000000 4 C 1.505192 2.147903 2.141306 0.000000 5 H 2.207867 2.436972 3.045554 1.076000 0.000000 6 C 2.482087 3.331457 2.684266 1.316397 2.074816 7 H 2.727861 3.705067 2.535751 2.090485 3.040989 8 H 3.469295 4.226508 3.746622 2.095058 2.424478 9 C 3.256319 4.203800 3.654413 3.033842 3.586387 10 H 4.161957 5.168351 4.388119 3.830100 4.429763 11 H 3.371198 4.174522 4.021426 2.848166 3.080427 12 C 2.516234 3.446009 2.765290 2.920513 3.650888 13 H 3.073084 4.008168 2.947063 3.661260 4.528257 14 C 1.572787 2.180265 2.176557 2.515635 3.064243 15 H 2.176290 2.479243 3.056556 2.764643 2.934910 16 H 2.180331 2.491061 2.479867 3.445493 4.001342 6 7 8 9 10 6 C 0.000000 7 H 1.072046 0.000000 8 H 1.074052 1.820807 0.000000 9 C 2.841330 2.843832 3.295839 0.000000 10 H 3.299866 3.089445 3.570490 1.074052 0.000000 11 H 2.830297 3.206954 3.070966 1.071874 1.820475 12 C 3.045479 2.871551 3.837634 1.316508 2.094941 13 H 3.608478 3.116078 4.447364 2.074554 2.423723 14 C 3.263454 3.383848 4.166944 2.482794 3.469814 15 H 3.663838 4.036739 4.395833 2.689659 3.751065 16 H 4.209025 4.184051 5.172086 3.334060 4.227851 11 12 13 14 15 11 H 0.000000 12 C 2.090849 0.000000 13 H 3.040925 1.075937 0.000000 14 C 2.729393 1.505530 2.208236 0.000000 15 H 2.545469 2.141979 3.043400 1.083735 0.000000 16 H 3.710362 2.147981 2.433598 1.084067 1.753862 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): 4.6252137 3.5038905 2.2806079 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 228.0841858586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000023 -0.000008 0.000145 Rot= 1.000000 0.000017 -0.000017 0.000110 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679339622 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.07D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000398071 -0.000597619 -0.001581670 2 1 0.000207198 -0.000110354 -0.000083777 3 1 0.000006406 -0.000127184 -0.000252426 4 6 0.001068236 0.003483378 0.001042689 5 1 0.000282932 0.000421846 0.000341284 6 6 0.002120005 0.010336165 0.001672655 7 1 -0.000009799 0.000761034 -0.000119798 8 1 0.000454527 0.001395136 0.000534620 9 6 -0.002042855 -0.010659685 -0.000618646 10 1 -0.000321522 -0.001494095 0.000233967 11 1 -0.000099491 -0.000753121 -0.000307577 12 6 -0.000673090 -0.003483009 0.000269897 13 1 -0.000125694 -0.000439475 0.000271953 14 6 -0.000942250 0.000967442 -0.001206622 15 1 -0.000091020 0.000183647 -0.000213013 16 1 -0.000231653 0.000115893 0.000016465 ------------------------------------------------------------------- Cartesian Forces: Max 0.010659685 RMS 0.002383444 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 = 0.000000300 at pt 68 Maximum DWI gradient std dev = 0.005508669 at pt 71 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 = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 6.78898 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526235 0.541593 1.228102 2 1 0 0.370450 0.937944 2.225192 3 1 0 1.593695 0.437124 1.072710 4 6 0 -0.070976 1.452422 0.188262 5 1 0 -0.948304 2.003878 0.478152 6 6 0 0.354372 1.501962 -1.056465 7 1 0 1.214855 0.951323 -1.381939 8 1 0 -0.140756 2.091443 -1.805366 9 6 0 -0.732281 -1.166941 -1.257701 10 1 0 -0.526219 -1.511375 -2.253893 11 1 0 -1.619105 -0.576900 -1.136665 12 6 0 0.058187 -1.448770 -0.243458 13 1 0 0.948980 -2.030749 -0.403198 14 6 0 -0.136483 -0.879798 1.137395 15 1 0 -1.192133 -0.785096 1.363724 16 1 0 0.309796 -1.523162 1.887315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084229 0.000000 3 H 1.083758 1.753671 0.000000 4 C 1.505834 2.146771 2.141076 0.000000 5 H 2.207933 2.434641 3.044664 1.076032 0.000000 6 C 2.484168 3.329812 2.683875 1.316328 2.074593 7 H 2.730273 3.704672 2.536379 2.090453 3.040900 8 H 3.471144 4.223421 3.745452 2.094700 2.423687 9 C 3.268358 4.216290 3.662513 3.064179 3.621319 10 H 4.176916 5.183183 4.399656 3.867229 4.472050 11 H 3.383139 4.189888 4.028854 2.875809 3.117375 12 C 2.519147 3.447919 2.765263 2.935980 3.668041 13 H 3.075190 4.007027 2.946923 3.677310 4.544742 14 C 1.570915 2.178180 2.175312 2.518807 3.067449 15 H 2.175152 2.480456 3.056035 2.764994 2.936336 16 H 2.178215 2.484931 2.480867 3.447589 4.001071 6 7 8 9 10 6 C 0.000000 7 H 1.072179 0.000000 8 H 1.074008 1.821221 0.000000 9 C 2.888660 2.879898 3.356621 0.000000 10 H 3.359982 3.139510 3.651035 1.074009 0.000000 11 H 2.867527 3.229079 3.122936 1.072034 1.820945 12 C 3.074984 2.897320 3.874564 1.316418 2.094588 13 H 3.641479 3.149821 4.488437 2.074362 2.423023 14 C 3.275170 3.395019 4.181881 2.484736 3.471544 15 H 3.671462 4.043193 4.407154 2.688706 3.749410 16 H 4.221280 4.198837 5.186932 3.332258 4.224768 11 12 13 14 15 11 H 0.000000 12 C 2.090761 0.000000 13 H 3.040841 1.075978 0.000000 14 C 2.731531 1.506114 2.208244 0.000000 15 H 2.545112 2.141681 3.042701 1.083786 0.000000 16 H 3.709518 2.146867 2.431594 1.084188 1.753476 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): 4.6403558 3.4428251 2.2580933 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 227.5898857917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000019 -0.000009 0.000133 Rot= 1.000000 0.000014 -0.000014 0.000093 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724098. 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) = -231.680743844 A.U. after 10 cycles NFock= 10 Conv=0.56D-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=4700413. 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= 4.25D-02 4.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.05D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000564677 -0.000544962 -0.001560582 2 1 0.000233009 -0.000105235 -0.000085138 3 1 0.000013411 -0.000136921 -0.000265075 4 6 0.000999423 0.003107163 0.000976385 5 1 0.000228030 0.000330741 0.000311231 6 6 0.001812633 0.009252924 0.001591743 7 1 0.000013748 0.000728245 -0.000099673 8 1 0.000367473 0.001206979 0.000486340 9 6 -0.001713197 -0.009554888 -0.000497343 10 1 -0.000247696 -0.001300906 0.000216216 11 1 -0.000107159 -0.000717942 -0.000274433 12 6 -0.000642753 -0.003140519 0.000292901 13 1 -0.000090510 -0.000356871 0.000253524 14 6 -0.001075658 0.000920559 -0.001149711 15 1 -0.000098808 0.000200349 -0.000218412 16 1 -0.000256622 0.000111283 0.000022025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554888 RMS 0.002140034 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 = 0.000000279 at pt 68 Maximum DWI gradient std dev = 0.005417509 at pt 71 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 7.06382 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527915 0.540149 1.224004 2 1 0 0.378137 0.934799 2.222813 3 1 0 1.594468 0.432635 1.064162 4 6 0 -0.068447 1.460078 0.190914 5 1 0 -0.942374 2.013425 0.487535 6 6 0 0.358918 1.525089 -1.052360 7 1 0 1.216084 0.973148 -1.384776 8 1 0 -0.131753 2.128585 -1.792923 9 6 0 -0.736549 -1.190845 -1.258861 10 1 0 -0.532539 -1.550587 -2.250005 11 1 0 -1.622904 -0.598458 -1.144562 12 6 0 0.056629 -1.456604 -0.242483 13 1 0 0.946981 -2.041098 -0.395672 14 6 0 -0.139470 -0.877362 1.134439 15 1 0 -1.195626 -0.778538 1.356846 16 1 0 0.301497 -1.519911 1.888359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084344 0.000000 3 H 1.083811 1.753312 0.000000 4 C 1.506383 2.145686 2.140908 0.000000 5 H 2.207868 2.432771 3.044169 1.076070 0.000000 6 C 2.486061 3.327998 2.683227 1.316281 2.074394 7 H 2.732544 3.703826 2.536262 2.090436 3.040834 8 H 3.472771 4.220338 3.744198 2.094402 2.422985 9 C 3.280218 4.228823 3.669574 3.094447 3.655080 10 H 4.191000 5.197363 4.409199 3.903533 4.512680 11 H 3.395960 4.206454 4.036471 2.904720 3.154171 12 C 2.521848 3.449618 2.764326 2.951357 3.684025 13 H 3.076004 4.004499 2.944438 3.692345 4.559482 14 C 1.569319 2.176328 2.174298 2.521688 3.069168 15 H 2.174207 2.482368 3.055689 2.764296 2.935115 16 H 2.176346 2.478575 2.482643 3.449422 3.999249 6 7 8 9 10 6 C 0.000000 7 H 1.072322 0.000000 8 H 1.073964 1.821616 0.000000 9 C 2.935812 2.917448 3.416082 0.000000 10 H 3.418894 3.189913 3.729056 1.073965 0.000000 11 H 2.906126 3.253844 3.175006 1.072199 1.821387 12 C 3.104476 2.924528 3.910618 1.316353 2.094301 13 H 3.673520 3.183775 4.527939 2.074198 2.422423 14 C 3.286678 3.407104 4.195858 2.486496 3.473067 15 H 3.677986 4.049845 4.416360 2.687503 3.747682 16 H 4.233575 4.214882 5.201064 3.330289 4.221684 11 12 13 14 15 11 H 0.000000 12 C 2.090692 0.000000 13 H 3.040782 1.076023 0.000000 14 C 2.733534 1.506615 2.208143 0.000000 15 H 2.544020 2.141442 3.042391 1.083835 0.000000 16 H 3.708235 2.145800 2.430038 1.084305 1.753145 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): 4.6566119 3.3833067 2.2361608 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 227.1111504546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000014 -0.000009 0.000117 Rot= 1.000000 0.000012 -0.000011 0.000077 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682001485 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 4.23D-02 4.77D-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= 1.20D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.02D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000698097 -0.000516337 -0.001525354 2 1 0.000253964 -0.000100534 -0.000087336 3 1 0.000017025 -0.000145113 -0.000274148 4 6 0.000927024 0.002734430 0.000903659 5 1 0.000181095 0.000251397 0.000282051 6 6 0.001544005 0.008267950 0.001510432 7 1 0.000031814 0.000692128 -0.000081056 8 1 0.000292486 0.001043553 0.000441106 9 6 -0.001427142 -0.008551285 -0.000391552 10 1 -0.000184706 -0.001131815 0.000198236 11 1 -0.000111082 -0.000681013 -0.000243893 12 6 -0.000606600 -0.002789517 0.000309407 13 1 -0.000060950 -0.000282430 0.000235265 14 6 -0.001176069 0.000888235 -0.001080683 15 1 -0.000102613 0.000213039 -0.000221359 16 1 -0.000276348 0.000107312 0.000025224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008551285 RMS 0.001918061 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 = 0.000000258 at pt 68 Maximum DWI gradient std dev = 0.005384714 at pt 71 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 7.33865 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530131 0.538600 1.219544 2 1 0 0.387343 0.931498 2.220188 3 1 0 1.595537 0.427346 1.054357 4 6 0 -0.065856 1.467553 0.193668 5 1 0 -0.937194 2.021418 0.497017 6 6 0 0.363251 1.548157 -1.048056 7 1 0 1.217945 0.996286 -1.387362 8 1 0 -0.123899 2.164501 -1.780253 9 6 0 -0.740539 -1.214719 -1.259900 10 1 0 -0.537661 -1.588726 -2.245937 11 1 0 -1.627228 -0.621251 -1.152417 12 6 0 0.055017 -1.464329 -0.241351 13 1 0 0.945676 -2.050153 -0.387864 14 6 0 -0.143052 -0.874725 1.131345 15 1 0 -1.199729 -0.770817 1.349146 16 1 0 0.291688 -1.516499 1.889693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084457 0.000000 3 H 1.083861 1.753016 0.000000 4 C 1.506843 2.144651 2.140805 0.000000 5 H 2.207676 2.431387 3.044079 1.076111 0.000000 6 C 2.487783 3.325999 2.682328 1.316248 2.074219 7 H 2.734689 3.702501 2.535401 2.090430 3.040790 8 H 3.474204 4.217250 3.742884 2.094151 2.422371 9 C 3.291865 4.241389 3.675516 3.124523 3.687549 10 H 4.204195 5.210896 4.416676 3.938924 4.551546 11 H 3.409641 4.224216 4.044209 2.934780 3.190687 12 C 2.524217 3.451030 2.762335 2.966444 3.698662 13 H 3.075400 4.000490 2.939443 3.706162 4.572298 14 C 1.567942 2.174705 2.173478 2.524176 3.069312 15 H 2.173428 2.485034 3.055489 2.762445 2.931148 16 H 2.174715 2.472057 2.485225 3.450928 3.995817 6 7 8 9 10 6 C 0.000000 7 H 1.072470 0.000000 8 H 1.073922 1.821987 0.000000 9 C 2.982736 2.956426 3.474211 0.000000 10 H 3.476579 3.240617 3.804573 1.073923 0.000000 11 H 2.946053 3.281255 3.227164 1.072368 1.821798 12 C 3.133824 2.953027 3.945711 1.316305 2.094065 13 H 3.704444 3.217751 4.565747 2.074058 2.421908 14 C 3.297952 3.420070 4.208879 2.488100 3.474413 15 H 3.683358 4.056634 4.423420 2.686080 3.745922 16 H 4.245892 4.232154 5.214496 3.328138 4.218586 11 12 13 14 15 11 H 0.000000 12 C 2.090639 0.000000 13 H 3.040746 1.076071 0.000000 14 C 2.735434 1.507036 2.207930 0.000000 15 H 2.542232 2.141268 3.042478 1.083883 0.000000 16 H 3.706500 2.144780 2.428941 1.084418 1.752871 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): 4.6739352 3.3255364 2.2148959 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 226.6503971261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000010 -0.000008 0.000098 Rot= 1.000000 0.000010 -0.000009 0.000062 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683127435 A.U. after 10 cycles NFock= 10 Conv=0.54D-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= 4.23D-02 4.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.99D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.18D-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 0.000799541 -0.000500473 -0.001476249 2 1 0.000269219 -0.000096183 -0.000090183 3 1 0.000017411 -0.000150782 -0.000278827 4 6 0.000855013 0.002377049 0.000826118 5 1 0.000141660 0.000182972 0.000253648 6 6 0.001311819 0.007375864 0.001429011 7 1 0.000045061 0.000654254 -0.000064013 8 1 0.000228782 0.000902011 0.000399259 9 6 -0.001181817 -0.007642580 -0.000299348 10 1 -0.000131769 -0.000984194 0.000180721 11 1 -0.000111831 -0.000643488 -0.000215841 12 6 -0.000568799 -0.002444825 0.000318220 13 1 -0.000036898 -0.000216154 0.000217028 14 6 -0.001244553 0.000861464 -0.001003881 15 1 -0.000102397 0.000221145 -0.000221745 16 1 -0.000290441 0.000103922 0.000026082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642580 RMS 0.001716676 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 = 0.000000237 at pt 68 Maximum DWI gradient std dev = 0.005452138 at pt 36 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 7.61348 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532878 0.536913 1.214736 2 1 0 0.398080 0.928047 2.217295 3 1 0 1.596874 0.421236 1.043293 4 6 0 -0.063214 1.474767 0.196500 5 1 0 -0.932774 2.027810 0.506540 6 6 0 0.367378 1.571136 -1.043558 7 1 0 1.220435 1.020670 -1.389674 8 1 0 -0.117191 2.199225 -1.767379 9 6 0 -0.744256 -1.238535 -1.260814 10 1 0 -0.541587 -1.625807 -2.241715 11 1 0 -1.632070 -0.645240 -1.160203 12 6 0 0.053359 -1.471852 -0.240063 13 1 0 0.945073 -2.057817 -0.379814 14 6 0 -0.147219 -0.871864 1.128137 15 1 0 -1.204416 -0.761933 1.340634 16 1 0 0.280368 -1.512925 1.891295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084565 0.000000 3 H 1.083910 1.752782 0.000000 4 C 1.507217 2.143667 2.140766 0.000000 5 H 2.207363 2.430500 3.044388 1.076157 0.000000 6 C 2.489357 3.323803 2.681208 1.316222 2.074066 7 H 2.736733 3.700685 2.533842 2.090432 3.040768 8 H 3.475469 4.214146 3.741542 2.093937 2.421832 9 C 3.303276 4.253968 3.680304 3.154297 3.718613 10 H 4.216502 5.223783 4.422067 3.973323 4.588556 11 H 3.424153 4.243139 4.052017 2.965869 3.226801 12 C 2.526166 3.452095 2.759207 2.981064 3.711806 13 H 3.073291 3.994942 2.931856 3.718592 4.583042 14 C 1.566743 2.173314 2.172825 2.526200 3.067831 15 H 2.172796 2.488485 3.055410 2.759386 2.924408 16 H 2.173323 2.465457 2.488630 3.452056 3.990747 6 7 8 9 10 6 C 0.000000 7 H 1.072621 0.000000 8 H 1.073881 1.822333 0.000000 9 C 3.029386 2.996768 3.531007 0.000000 10 H 3.533021 3.291585 3.877625 1.073882 0.000000 11 H 2.987259 3.311298 3.279405 1.072536 1.822178 12 C 3.162908 2.982673 3.979772 1.316267 2.093865 13 H 3.734111 3.251572 4.601754 2.073937 2.421459 14 C 3.308975 3.433881 4.220960 2.489576 3.475610 15 H 3.687562 4.063515 4.428347 2.684479 3.744175 16 H 4.258212 4.250599 5.227238 3.325799 4.215463 11 12 13 14 15 11 H 0.000000 12 C 2.090601 0.000000 13 H 3.040731 1.076122 0.000000 14 C 2.737269 1.507379 2.207601 0.000000 15 H 2.539821 2.141165 3.042952 1.083930 0.000000 16 H 3.704314 2.143807 2.428308 1.084528 1.752656 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): 4.6922715 3.2696565 2.1943596 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 226.2093395212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000006 -0.000007 0.000076 Rot= 1.000000 0.000008 -0.000006 0.000047 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724068. 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) = -231.684135422 A.U. after 10 cycles NFock= 10 Conv=0.51D-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=4700371. 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= 4.23D-02 4.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.95D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868893 -0.000489949 -0.001414557 2 1 0.000278071 -0.000092218 -0.000093459 3 1 0.000014791 -0.000153284 -0.000278602 4 6 0.000785562 0.002044171 0.000745408 5 1 0.000109418 0.000124979 0.000226043 6 6 0.001113885 0.006570634 0.001348073 7 1 0.000053906 0.000615494 -0.000048481 8 1 0.000175790 0.000779766 0.000361008 9 6 -0.000974376 -0.006822154 -0.000218669 10 1 -0.000088360 -0.000855722 0.000164319 11 1 -0.000109670 -0.000605885 -0.000190079 12 6 -0.000531604 -0.002117760 0.000318563 13 1 -0.000018340 -0.000158263 0.000198794 14 6 -0.001281234 0.000834754 -0.000923536 15 1 -0.000098254 0.000224299 -0.000219495 16 1 -0.000298480 0.000101137 0.000024673 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822154 RMS 0.001534745 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 = 0.000000216 at pt 68 Maximum DWI gradient std dev = 0.005686791 at pt 36 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 7.88831 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536130 0.535067 1.209602 2 1 0 0.410285 0.924450 2.214116 3 1 0 1.598437 0.414329 1.031023 4 6 0 -0.060530 1.481657 0.199380 5 1 0 -0.929102 2.032596 0.516037 6 6 0 0.371312 1.593997 -1.038872 7 1 0 1.223539 1.046216 -1.391692 8 1 0 -0.111587 2.232806 -1.754321 9 6 0 -0.747714 -1.262266 -1.261594 10 1 0 -0.544356 -1.661858 -2.237355 11 1 0 -1.637411 -0.670365 -1.167883 12 6 0 0.051659 -1.479099 -0.238630 13 1 0 0.945152 -2.064036 -0.371577 14 6 0 -0.151943 -0.868769 1.124837 15 1 0 -1.209632 -0.751934 1.331345 16 1 0 0.267597 -1.509190 1.893131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084668 0.000000 3 H 1.083957 1.752609 0.000000 4 C 1.507510 2.142734 2.140792 0.000000 5 H 2.206928 2.430107 3.045070 1.076207 0.000000 6 C 2.490810 3.321407 2.679910 1.316197 2.073930 7 H 2.738711 3.698387 2.531675 2.090443 3.040763 8 H 3.476593 4.211014 3.740212 2.093748 2.421350 9 C 3.314434 4.266526 3.683949 3.183674 3.748198 10 H 4.227936 5.236022 4.425427 4.006676 4.623655 11 H 3.439445 4.263146 4.059859 2.997859 3.262405 12 C 2.527638 3.452771 2.754924 2.995082 3.723361 13 H 3.069652 3.987850 2.921705 3.729521 4.591632 14 C 1.565689 2.172156 2.172318 2.527712 3.064724 15 H 2.172298 2.492725 3.055423 2.755124 2.914967 16 H 2.172167 2.458861 2.492848 3.452771 3.984059 6 7 8 9 10 6 C 0.000000 7 H 1.072771 0.000000 8 H 1.073842 1.822652 0.000000 9 C 3.075721 3.038396 3.586498 0.000000 10 H 3.588230 3.342792 3.948293 1.073843 0.000000 11 H 3.029677 3.343916 3.331734 1.072702 1.822525 12 C 3.191627 3.013316 4.012756 1.316233 2.093690 13 H 3.762417 3.285088 4.635896 2.073828 2.421055 14 C 3.319736 3.448483 4.232133 2.490951 3.476681 15 H 3.690624 4.070454 4.431220 2.682748 3.742482 16 H 4.270500 4.270127 5.239296 3.323269 4.212302 11 12 13 14 15 11 H 0.000000 12 C 2.090579 0.000000 13 H 3.040733 1.076176 0.000000 14 C 2.739077 1.507647 2.207156 0.000000 15 H 2.536886 2.141132 3.043789 1.083975 0.000000 16 H 3.701688 2.142881 2.428135 1.084633 1.752497 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): 4.7115716 3.2157424 2.1745851 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 225.7889738104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000003 -0.000005 0.000052 Rot= 1.000000 0.000006 -0.000004 0.000032 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685037837 A.U. after 10 cycles NFock= 10 Conv=0.47D-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= 4.23D-02 4.76D-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= 1.22D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.90D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906082 -0.000479394 -0.001341982 2 1 0.000280090 -0.000088615 -0.000096832 3 1 0.000009585 -0.000152236 -0.000273277 4 6 0.000719588 0.001742607 0.000663108 5 1 0.000083978 0.000077060 0.000199320 6 6 0.000947970 0.005845618 0.001268208 7 1 0.000058757 0.000576280 -0.000034335 8 1 0.000132960 0.000674383 0.000326379 9 6 -0.000801950 -0.006083004 -0.000147633 10 1 -0.000053996 -0.000744212 0.000149527 11 1 -0.000104829 -0.000568363 -0.000166359 12 6 -0.000496062 -0.001816726 0.000309995 13 1 -0.000005134 -0.000108961 0.000180583 14 6 -0.001286373 0.000804347 -0.000843328 15 1 -0.000090528 0.000222332 -0.000214567 16 1 -0.000300140 0.000098882 0.000021195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083004 RMS 0.001370819 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 = 0.000000195 at pt 68 Maximum DWI gradient std dev = 0.006165509 at pt 72 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 = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 8.16315 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539835 0.533056 1.204172 2 1 0 0.423820 0.920712 2.210642 3 1 0 1.600166 0.406691 1.017654 4 6 0 -0.057811 1.488185 0.202279 5 1 0 -0.926140 2.035830 0.525432 6 6 0 0.375080 1.616720 -1.034003 7 1 0 1.227234 1.072821 -1.393393 8 1 0 -0.107001 2.265318 -1.741093 9 6 0 -0.750941 -1.285892 -1.262229 10 1 0 -0.546054 -1.696934 -2.232861 11 1 0 -1.643222 -0.696547 -1.175412 12 6 0 0.049921 -1.486023 -0.237069 13 1 0 0.945865 -2.068817 -0.363223 14 6 0 -0.157166 -0.865445 1.121457 15 1 0 -1.215294 -0.740925 1.321343 16 1 0 0.253505 -1.505290 1.895146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.084002 1.752492 0.000000 4 C 1.507727 2.141849 2.140877 0.000000 5 H 2.206377 2.430188 3.046079 1.076261 0.000000 6 C 2.492167 3.318814 2.678488 1.316172 2.073805 7 H 2.740658 3.695630 2.529022 2.090463 3.040772 8 H 3.477602 4.207844 3.738930 2.093574 2.420907 9 C 3.325328 4.279018 3.686517 3.212587 3.776277 10 H 4.238539 5.247614 4.426890 4.038969 4.656842 11 H 3.455442 4.284104 4.067707 3.030612 3.297418 12 C 2.528611 3.453037 2.749538 3.008412 3.733303 13 H 3.064528 3.979271 2.909136 3.738906 4.598069 14 C 1.564755 2.171227 2.171940 2.528702 3.060060 15 H 2.171920 2.497716 3.055498 2.749728 2.903008 16 H 2.171240 2.452352 2.497831 3.453058 3.975828 6 7 8 9 10 6 C 0.000000 7 H 1.072918 0.000000 8 H 1.073806 1.822945 0.000000 9 C 3.121725 3.081219 3.640750 0.000000 10 H 3.642259 3.394231 4.016721 1.073807 0.000000 11 H 3.073230 3.379009 3.384171 1.072862 1.822842 12 C 3.219914 3.044805 4.044660 1.316201 2.093527 13 H 3.789317 3.318179 4.668167 2.073724 2.420675 14 C 3.330231 3.463800 4.242451 2.492249 3.477651 15 H 3.692619 4.077427 4.432192 2.680944 3.740883 16 H 4.282714 4.290605 5.250684 3.320551 4.209093 11 12 13 14 15 11 H 0.000000 12 C 2.090573 0.000000 13 H 3.040748 1.076234 0.000000 14 C 2.740893 1.507844 2.206593 0.000000 15 H 2.533550 2.141166 3.044942 1.084018 0.000000 16 H 3.698643 2.141999 2.428405 1.084733 1.752391 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): 4.7318014 3.1637923 2.1555719 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 225.3894663721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000001 -0.000003 0.000029 Rot= 1.000000 0.000003 -0.000002 0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685845577 A.U. after 9 cycles NFock= 9 Conv=0.87D-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=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= 4.24D-02 4.76D-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= 1.22D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.19D-08. 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 0.000911812 -0.000464902 -0.001260358 2 1 0.000275186 -0.000085237 -0.000099856 3 1 0.000002453 -0.000147512 -0.000262968 4 6 0.000657172 0.001476724 0.000580662 5 1 0.000064729 0.000038827 0.000173590 6 6 0.000811652 0.005193618 0.001189860 7 1 0.000060145 0.000536765 -0.000021436 8 1 0.000099620 0.000583582 0.000295199 9 6 -0.000661549 -0.005417728 -0.000084676 10 1 -0.000028096 -0.000647563 0.000136608 11 1 -0.000097662 -0.000530872 -0.000144403 12 6 -0.000462465 -0.001547291 0.000292476 13 1 0.000003107 -0.000068298 0.000162409 14 6 -0.001260961 0.000767657 -0.000766136 15 1 -0.000079856 0.000215299 -0.000206968 16 1 -0.000295288 0.000096932 0.000015999 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417728 RMS 0.001223165 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 = 0.000000176 at pt 69 Maximum DWI gradient std dev = 0.006946294 at pt 72 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 = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 8.43799 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543916 0.530892 1.198479 2 1 0 0.438477 0.916837 2.206868 3 1 0 1.601993 0.398438 1.003342 4 6 0 -0.055065 1.494344 0.205163 5 1 0 -0.923826 2.037625 0.534650 6 6 0 0.378724 1.639295 -1.028955 7 1 0 1.231488 1.100368 -1.394750 8 1 0 -0.103296 2.296860 -1.727707 9 6 0 -0.753975 -1.309408 -1.262705 10 1 0 -0.546816 -1.731122 -2.228227 11 1 0 -1.649464 -0.723692 -1.182735 12 6 0 0.048145 -1.492604 -0.235410 13 1 0 0.947135 -2.072228 -0.354832 14 6 0 -0.162810 -0.861914 1.118003 15 1 0 -1.221297 -0.729062 1.310716 16 1 0 0.238288 -1.501221 1.897270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084859 0.000000 3 H 1.084043 1.752422 0.000000 4 C 1.507877 2.141009 2.141013 0.000000 5 H 2.205715 2.430709 3.047353 1.076318 0.000000 6 C 2.493453 3.316032 2.677003 1.316143 2.073684 7 H 2.742607 3.692452 2.526029 2.090493 3.040792 8 H 3.478518 4.204624 3.737732 2.093405 2.420481 9 C 3.335963 4.291392 3.688129 3.241009 3.802889 10 H 4.248378 5.258569 4.426674 4.070238 4.688185 11 H 3.472042 4.305838 4.075547 3.063993 3.331792 12 C 2.529102 3.452895 2.743171 3.021029 3.741689 13 H 3.058038 3.969326 2.894420 3.746790 4.602452 14 C 1.563920 2.170513 2.171673 2.529196 3.053976 15 H 2.171649 2.503382 3.055602 2.743333 2.888827 16 H 2.170530 2.446002 2.503498 3.452925 3.966191 6 7 8 9 10 6 C 0.000000 7 H 1.073059 0.000000 8 H 1.073773 1.823212 0.000000 9 C 3.167411 3.125143 3.693884 0.000000 10 H 3.695211 3.445923 4.083120 1.073773 0.000000 11 H 3.117836 3.416436 3.436766 1.073014 1.823129 12 C 3.247736 3.076991 4.075527 1.316166 2.093368 13 H 3.814832 3.350769 4.698630 2.073621 2.420300 14 C 3.340469 3.479734 4.251994 2.493491 3.478540 15 H 3.693676 4.084423 4.431494 2.679120 3.739407 16 H 4.294806 4.311857 5.261421 3.317653 4.205826 11 12 13 14 15 11 H 0.000000 12 C 2.090581 0.000000 13 H 3.040773 1.076294 0.000000 14 C 2.742744 1.507978 2.205920 0.000000 15 H 2.529951 2.141257 3.046349 1.084058 0.000000 16 H 3.695212 2.141157 2.429090 1.084827 1.752331 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): 4.7529502 3.1137213 2.1372824 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 225.0100631739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000004 -0.000001 0.000007 Rot= 1.000000 0.000001 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686567962 A.U. after 9 cycles NFock= 9 Conv=0.68D-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= 4.24D-02 4.76D-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= 1.23D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.79D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000888034 -0.000443802 -0.001171537 2 1 0.000263645 -0.000081862 -0.000101989 3 1 -0.000005753 -0.000139259 -0.000248077 4 6 0.000597872 0.001248296 0.000499249 5 1 0.000050767 0.000009665 0.000148953 6 6 0.000702246 0.004607046 0.001113330 7 1 0.000058803 0.000497040 -0.000009643 8 1 0.000074860 0.000505172 0.000267097 9 6 -0.000550005 -0.004818638 -0.000028519 10 1 -0.000009880 -0.000563691 0.000125564 11 1 -0.000088712 -0.000493365 -0.000123923 12 6 -0.000430643 -0.001312145 0.000266336 13 1 0.000007082 -0.000035999 0.000144262 14 6 -0.001207135 0.000723077 -0.000693934 15 1 -0.000067121 0.000203525 -0.000196766 16 1 -0.000284059 0.000094939 0.000009596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818638 RMS 0.001089866 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 = 0.000000157 at pt 69 Maximum DWI gradient std dev = 0.008043033 at pt 72 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 = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 8.71283 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548277 0.528599 1.192561 2 1 0 0.453984 0.912831 2.202799 3 1 0 1.603840 0.389724 0.988281 4 6 0 -0.052300 1.500155 0.208003 5 1 0 -0.922084 2.038143 0.543611 6 6 0 0.382298 1.661730 -1.023728 7 1 0 1.236274 1.128733 -1.395726 8 1 0 -0.100291 2.327555 -1.714168 9 6 0 -0.756872 -1.332823 -1.263003 10 1 0 -0.546822 -1.764533 -2.223435 11 1 0 -1.656097 -0.751704 -1.189787 12 6 0 0.046333 -1.498852 -0.233687 13 1 0 0.948870 -2.074389 -0.346501 14 6 0 -0.168776 -0.858208 1.114473 15 1 0 -1.227516 -0.716549 1.299572 16 1 0 0.222202 -1.496980 1.899424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 H 1.084080 1.752389 0.000000 4 C 1.507968 2.140207 2.141190 0.000000 5 H 2.204954 2.431624 3.048822 1.076377 0.000000 6 C 2.494689 3.313075 2.675509 1.316109 2.073560 7 H 2.744582 3.688899 2.522842 2.090532 3.040816 8 H 3.479362 4.201345 3.736641 2.093236 2.420056 9 C 3.346356 4.303594 3.688958 3.268952 3.828128 10 H 4.257549 5.268913 4.425075 4.100565 4.717807 11 H 3.489129 4.328136 4.083384 3.097878 3.365514 12 C 2.529168 3.452370 2.736010 3.032962 3.748647 13 H 3.050366 3.958198 2.877930 3.753289 4.604963 14 C 1.563169 2.169992 2.171503 2.529255 3.046671 15 H 2.171472 2.509610 3.055703 2.736135 2.872820 16 H 2.170012 2.439867 2.509732 3.452402 3.955341 6 7 8 9 10 6 C 0.000000 7 H 1.073193 0.000000 8 H 1.073743 1.823454 0.000000 9 C 3.212835 3.170095 3.746067 0.000000 10 H 3.747244 3.497931 4.147761 1.073743 0.000000 11 H 3.163431 3.456047 3.489605 1.073157 1.823387 12 C 3.275105 3.109742 4.105449 1.316128 2.093207 13 H 3.839039 3.382819 4.727405 2.073512 2.419915 14 C 3.350474 3.496169 4.260867 2.494696 3.479364 15 H 3.693973 4.091449 4.429428 2.677328 3.738073 16 H 4.306727 4.333673 5.271539 3.314585 4.202494 11 12 13 14 15 11 H 0.000000 12 C 2.090604 0.000000 13 H 3.040802 1.076356 0.000000 14 C 2.744646 1.508056 2.205147 0.000000 15 H 2.526227 2.141395 3.047940 1.084094 0.000000 16 H 3.691432 2.140350 2.430149 1.084916 1.752307 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): 4.7750338 3.0653665 2.1196438 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 224.6491039952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000007 0.000001 -0.000011 Rot= 1.000000 -0.000001 0.000002 -0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723849. 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) = -231.687212787 A.U. after 9 cycles NFock= 9 Conv=0.54D-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=4700076. 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= 4.24D-02 4.76D-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= 1.23D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 6.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.73D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.000837961 -0.000414802 -0.001077316 2 1 0.000246137 -0.000078189 -0.000102728 3 1 -0.000014088 -0.000127859 -0.000229284 4 6 0.000540903 0.001056370 0.000419816 5 1 0.000041021 -0.000011220 0.000125508 6 6 0.000616763 0.004078189 0.001038740 7 1 0.000055545 0.000457101 0.000001140 8 1 0.000057598 0.000437246 0.000241592 9 6 -0.000463931 -0.004277959 0.000021822 10 1 0.000001585 -0.000490707 0.000116173 11 1 -0.000078638 -0.000455745 -0.000104648 12 6 -0.000400062 -0.001111103 0.000232393 13 1 0.000007683 -0.000011515 0.000126136 14 6 -0.001128177 0.000670120 -0.000627750 15 1 -0.000053370 0.000187598 -0.000184152 16 1 -0.000266930 0.000092475 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277959 RMS 0.000968973 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 = 0.000000141 at pt 69 Maximum DWI gradient std dev = 0.009419331 at pt 72 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 = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 8.98769 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552806 0.526219 1.186458 2 1 0 0.470024 0.908708 2.198451 3 1 0 1.605631 0.380734 0.972695 4 6 0 -0.049529 1.505666 0.210766 5 1 0 -0.920839 2.037585 0.552230 6 6 0 0.385878 1.684047 -1.018316 7 1 0 1.241578 1.157798 -1.396270 8 1 0 -0.097765 2.357546 -1.700485 9 6 0 -0.759700 -1.356165 -1.263098 10 1 0 -0.546289 -1.797302 -2.218462 11 1 0 -1.663090 -0.780491 -1.196484 12 6 0 0.044489 -1.504799 -0.231948 13 1 0 0.950972 -2.075455 -0.338338 14 6 0 -0.174948 -0.854374 1.110857 15 1 0 -1.233821 -0.703627 1.288034 16 1 0 0.205550 -1.492571 1.901518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085026 0.000000 3 H 1.084113 1.752381 0.000000 4 C 1.508012 2.139436 2.141393 0.000000 5 H 2.204111 2.432881 3.050410 1.076437 0.000000 6 C 2.495889 3.309958 2.674051 1.316071 2.073430 7 H 2.746595 3.685019 2.519595 2.090582 3.040843 8 H 3.480150 4.198001 3.735670 2.093061 2.419617 9 C 3.356541 4.315576 3.689225 3.296467 3.852132 10 H 4.266174 5.278684 4.422452 4.130074 4.745880 11 H 3.506580 4.350765 4.091248 3.132163 3.398601 12 C 2.528892 3.451512 2.728289 3.044295 3.754368 13 H 3.041750 3.946117 2.860113 3.758582 4.605854 14 C 1.562492 2.169634 2.171415 2.528969 3.038396 15 H 2.171377 2.516261 3.055776 2.728375 2.855453 16 H 2.169658 2.433980 2.516389 3.451541 3.943519 6 7 8 9 10 6 C 0.000000 7 H 1.073317 0.000000 8 H 1.073715 1.823672 0.000000 9 C 3.258091 3.216031 3.797514 0.000000 10 H 3.798562 3.550363 4.210966 1.073716 0.000000 11 H 3.209978 3.497709 3.542814 1.073290 1.823619 12 C 3.302069 3.142942 4.134554 1.316086 2.093040 13 H 3.862066 3.414322 4.754659 2.073393 2.419510 14 C 3.360281 3.512985 4.269195 2.495875 3.480139 15 H 3.693733 4.098535 4.426358 2.675607 3.736889 16 H 4.318432 4.355826 5.281082 3.311361 4.199090 11 12 13 14 15 11 H 0.000000 12 C 2.090641 0.000000 13 H 3.040833 1.076419 0.000000 14 C 2.746606 1.508088 2.204291 0.000000 15 H 2.522501 2.141564 3.049642 1.084126 0.000000 16 H 3.687342 2.139572 2.431535 1.084998 1.752308 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): 4.7980958 3.0185036 2.1025544 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 224.3041699342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000008 0.000002 -0.000024 Rot= 1.000000 -0.000002 0.000003 -0.000019 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.687786509 A.U. after 9 cycles NFock= 9 Conv=0.46D-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= 4.24D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766115 -0.000377787 -0.000979457 2 1 0.000223684 -0.000073934 -0.000101643 3 1 -0.000021645 -0.000113935 -0.000207471 4 6 0.000485434 0.000897760 0.000342989 5 1 0.000034311 -0.000024948 0.000103306 6 6 0.000551949 0.003599580 0.000966147 7 1 0.000051236 0.000417092 0.000011000 8 1 0.000046564 0.000378040 0.000218158 9 6 -0.000399760 -0.003788182 0.000067126 10 1 0.000007404 -0.000426818 0.000108075 11 1 -0.000068158 -0.000418094 -0.000086344 12 6 -0.000370089 -0.000941603 0.000191797 13 1 0.000005941 0.000006084 0.000108038 14 6 -0.001028605 0.000609256 -0.000567788 15 1 -0.000039663 0.000168364 -0.000169438 16 1 -0.000244716 0.000089126 -0.000004496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788182 RMS 0.000858695 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 = 0.000000128 at pt 69 Maximum DWI gradient std dev = 0.011017321 at pt 72 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 = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 9.26255 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557381 0.523803 1.180211 2 1 0 0.486252 0.904489 2.193847 3 1 0 1.607293 0.371677 0.956819 4 6 0 -0.046770 1.510936 0.213419 5 1 0 -0.920030 2.036161 0.560411 6 6 0 0.389550 1.706281 -1.012711 7 1 0 1.247414 1.187459 -1.396313 8 1 0 -0.095470 2.386978 -1.686668 9 6 0 -0.762544 -1.379475 -1.262963 10 1 0 -0.545464 -1.829570 -2.213279 11 1 0 -1.670433 -0.809981 -1.202726 12 6 0 0.042620 -1.510492 -0.230244 13 1 0 0.953351 -2.075592 -0.330470 14 6 0 -0.181203 -0.850470 1.107138 15 1 0 -1.240080 -0.690560 1.276236 16 1 0 0.188660 -1.488007 1.903462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085100 0.000000 3 H 1.084141 1.752388 0.000000 4 C 1.508018 2.138688 2.141607 0.000000 5 H 2.203208 2.434425 3.052050 1.076498 0.000000 6 C 2.497064 3.306696 2.672660 1.316028 2.073291 7 H 2.748647 3.680855 2.516395 2.090643 3.040868 8 H 3.480895 4.194588 3.734817 2.092881 2.419160 9 C 3.366566 4.327299 3.689186 3.323629 3.875057 10 H 4.274390 5.287938 4.419205 4.158911 4.772582 11 H 3.524276 4.373489 4.099199 3.166765 3.431076 12 C 2.528382 3.450386 2.720272 3.055136 3.759067 13 H 3.032458 3.933350 2.841457 3.762877 4.605403 14 C 1.561881 2.169404 2.171395 2.528447 3.029425 15 H 2.171351 2.523175 3.055799 2.720323 2.837225 16 H 2.169430 2.428358 2.523307 3.450411 3.930997 6 7 8 9 10 6 C 0.000000 7 H 1.073433 0.000000 8 H 1.073690 1.823866 0.000000 9 C 3.303307 3.262953 3.848465 0.000000 10 H 3.849398 3.603375 4.273066 1.073691 0.000000 11 H 3.257486 3.541337 3.596562 1.073412 1.823824 12 C 3.328701 3.176505 4.162993 1.316041 2.092865 13 H 3.884056 3.445286 4.780568 2.073263 2.419079 14 C 3.369940 3.530066 4.277121 2.497034 3.480875 15 H 3.693213 4.105740 4.422688 2.673981 3.735847 16 H 4.329884 4.378081 5.290111 3.307993 4.195612 11 12 13 14 15 11 H 0.000000 12 C 2.090690 0.000000 13 H 3.040862 1.076482 0.000000 14 C 2.748621 1.508084 2.203373 0.000000 15 H 2.518872 2.141750 3.051386 1.084152 0.000000 16 H 3.682981 2.138816 2.433200 1.085073 1.752322 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): 4.8222020 2.9728739 2.0858963 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 223.9723521133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000009 0.000003 -0.000032 Rot= 1.000000 -0.000004 0.000004 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. 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) = -231.688294543 A.U. after 9 cycles NFock= 9 Conv=0.37D-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=4699776. 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= 4.25D-02 4.75D-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= 1.24D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.62D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677996 -0.000333785 -0.000879683 2 1 0.000197580 -0.000068866 -0.000098470 3 1 -0.000027670 -0.000098278 -0.000183655 4 6 0.000430727 0.000767492 0.000269097 5 1 0.000029507 -0.000032890 0.000082350 6 6 0.000504383 0.003164394 0.000895629 7 1 0.000046651 0.000377309 0.000020040 8 1 0.000040388 0.000326037 0.000196287 9 6 -0.000353810 -0.003342448 0.000108029 10 1 0.000008780 -0.000370435 0.000100831 11 1 -0.000057920 -0.000380674 -0.000068825 12 6 -0.000340103 -0.000799205 0.000145973 13 1 0.000002865 0.000018035 0.000090013 14 6 -0.000913867 0.000541905 -0.000513563 15 1 -0.000026963 0.000146857 -0.000153058 16 1 -0.000218542 0.000084553 -0.000010994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342448 RMS 0.000757550 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 = 0.000000117 at pt 46 Maximum DWI gradient std dev = 0.012775499 at pt 48 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 = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 9.53741 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561876 0.521411 1.173860 2 1 0 0.502308 0.900208 2.189022 3 1 0 1.608765 0.362776 0.940896 4 6 0 -0.044052 1.516031 0.215924 5 1 0 -0.919630 2.034059 0.568039 6 6 0 0.393423 1.728474 -1.006896 7 1 0 1.253840 1.217638 -1.395758 8 1 0 -0.093143 2.415984 -1.672737 9 6 0 -0.765503 -1.402802 -1.262560 10 1 0 -0.544608 -1.861468 -2.207860 11 1 0 -1.678149 -0.840136 -1.208380 12 6 0 0.040741 -1.515981 -0.228636 13 1 0 0.955943 -2.074942 -0.323048 14 6 0 -0.187412 -0.846559 1.103298 15 1 0 -1.246171 -0.677627 1.264316 16 1 0 0.171882 -1.483314 1.905164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085168 0.000000 3 H 1.084164 1.752397 0.000000 4 C 1.507999 2.137958 2.141818 0.000000 5 H 2.202269 2.436209 3.053685 1.076557 0.000000 6 C 2.498215 3.303298 2.671345 1.315981 2.073141 7 H 2.750724 3.676440 2.513307 2.090713 3.040891 8 H 3.481606 4.191101 3.734064 2.092694 2.418683 9 C 3.376489 4.338735 3.689124 3.350521 3.897033 10 H 4.282342 5.296741 4.415761 4.187217 4.798062 11 H 3.542117 4.396081 4.107334 3.201631 3.462949 12 C 2.527755 3.449070 2.712238 3.065603 3.762950 13 H 3.022759 3.920178 2.822446 3.766374 4.603879 14 C 1.561331 2.169264 2.171432 2.527809 3.020035 15 H 2.171384 2.530182 3.055764 2.712259 2.818629 16 H 2.169291 2.423001 2.530315 3.449091 3.918063 6 7 8 9 10 6 C 0.000000 7 H 1.073538 0.000000 8 H 1.073667 1.824038 0.000000 9 C 3.348636 3.310920 3.899159 0.000000 10 H 3.899987 3.657160 4.334372 1.073667 0.000000 11 H 3.306020 3.586936 3.651054 1.073523 1.824005 12 C 3.355080 3.210367 4.190908 1.315993 2.092683 13 H 3.905131 3.475706 4.805274 2.073121 2.418624 14 C 3.379510 3.547309 4.284793 2.498176 3.481580 15 H 3.692695 4.113159 4.418844 2.672456 3.734927 16 H 4.341055 4.400212 5.298693 3.304489 4.192055 11 12 13 14 15 11 H 0.000000 12 C 2.090752 0.000000 13 H 3.040888 1.076544 0.000000 14 C 2.750672 1.508055 2.202419 0.000000 15 H 2.515400 2.141935 3.053116 1.084175 0.000000 16 H 3.678375 2.138076 2.435098 1.085144 1.752339 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): 4.8474316 2.9282166 2.0695505 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 223.6506058993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000009 0.000003 -0.000034 Rot= 1.000000 -0.000006 0.000006 -0.000039 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688741610 A.U. after 9 cycles NFock= 9 Conv=0.46D-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= 4.25D-02 4.75D-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= 1.24D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-12 2.56D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.20D-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 0.000579703 -0.000284722 -0.000779669 2 1 0.000169288 -0.000062847 -0.000093147 3 1 -0.000031636 -0.000081779 -0.000158892 4 6 0.000376315 0.000659601 0.000198241 5 1 0.000025678 -0.000036590 0.000062561 6 6 0.000470563 0.002766809 0.000827396 7 1 0.000042388 0.000338225 0.000028376 8 1 0.000037673 0.000279997 0.000175538 9 6 -0.000322339 -0.002934908 0.000145068 10 1 0.000006951 -0.000320228 0.000093965 11 1 -0.000048429 -0.000343935 -0.000051979 12 6 -0.000309648 -0.000678409 0.000096516 13 1 -0.000000719 0.000025797 0.000072138 14 6 -0.000789993 0.000470209 -0.000464111 15 1 -0.000016035 0.000124219 -0.000135532 16 1 -0.000189759 0.000078560 -0.000016468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934908 RMS 0.000664451 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 = 0.000000109 at pt 70 Maximum DWI gradient std dev = 0.014652205 at pt 36 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 = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 9.81227 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566166 0.519109 1.167452 2 1 0 0.517829 0.895917 2.184018 3 1 0 1.609995 0.354258 0.925174 4 6 0 -0.041415 1.521003 0.218236 5 1 0 -0.919665 2.031417 0.574963 6 6 0 0.397618 1.750663 -1.000856 7 1 0 1.260971 1.248290 -1.394474 8 1 0 -0.090516 2.444666 -1.658732 9 6 0 -0.768689 -1.426196 -1.261846 10 1 0 -0.543993 -1.893091 -2.202184 11 1 0 -1.686306 -0.870958 -1.213277 12 6 0 0.038873 -1.521301 -0.227194 13 1 0 0.958723 -2.073588 -0.316256 14 6 0 -0.193447 -0.842713 1.099321 15 1 0 -1.251980 -0.665110 1.252417 16 1 0 0.155568 -1.478539 1.906535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085232 0.000000 3 H 1.084183 1.752401 0.000000 4 C 1.507964 2.137238 2.142011 0.000000 5 H 2.201321 2.438198 3.055273 1.076615 0.000000 6 C 2.499339 3.299768 2.670094 1.315933 2.072984 7 H 2.752803 3.671789 2.510354 2.090793 3.040911 8 H 3.482286 4.187534 3.733379 2.092505 2.418193 9 C 3.386375 4.349864 3.689338 3.377211 3.918131 10 H 4.290176 5.305168 4.412553 4.215099 4.822390 11 H 3.560026 4.418334 4.115790 3.236723 3.494184 12 C 2.527123 3.447649 2.704459 3.075787 3.766173 13 H 3.012900 3.906881 2.803523 3.769223 4.601487 14 C 1.560837 2.169174 2.171514 2.527168 3.010476 15 H 2.171463 2.537107 3.055668 2.704457 2.800114 16 H 2.169201 2.417907 2.537238 3.447667 3.904997 6 7 8 9 10 6 C 0.000000 7 H 1.073635 0.000000 8 H 1.073646 1.824188 0.000000 9 C 3.394233 3.360057 3.949811 0.000000 10 H 3.950541 3.711950 4.395125 1.073646 0.000000 11 H 3.355706 3.634623 3.706526 1.073624 1.824163 12 C 3.381272 3.244488 4.218405 1.315943 2.092498 13 H 3.925356 3.505536 4.828847 2.072971 2.418153 14 C 3.389056 3.564638 4.292355 2.499293 3.482258 15 H 3.692476 4.120929 4.415258 2.671019 3.734093 16 H 4.351926 4.422010 5.306904 3.300852 4.188414 11 12 13 14 15 11 H 0.000000 12 C 2.090825 0.000000 13 H 3.040912 1.076604 0.000000 14 C 2.752733 1.508012 2.201456 0.000000 15 H 2.512103 2.142105 3.054792 1.084192 0.000000 16 H 3.673538 2.137345 2.437199 1.085210 1.752349 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): 4.8738640 2.8843028 2.0534136 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 223.3361345829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000008 0.000002 -0.000030 Rot= 1.000000 -0.000007 0.000007 -0.000049 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723537. 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) = -231.689132071 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=4699658. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.74D-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= 1.24D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000477364 -0.000233150 -0.000681073 2 1 0.000140289 -0.000055856 -0.000085781 3 1 -0.000033262 -0.000065359 -0.000134183 4 6 0.000322188 0.000568008 0.000130242 5 1 0.000022191 -0.000037624 0.000043817 6 6 0.000447024 0.002402261 0.000761885 7 1 0.000038748 0.000300486 0.000036184 8 1 0.000037098 0.000238942 0.000155601 9 6 -0.000301664 -0.002560997 0.000178711 10 1 0.000003114 -0.000275132 0.000087088 11 1 -0.000039878 -0.000308527 -0.000035753 12 6 -0.000278718 -0.000573486 0.000044947 13 1 -0.000004240 0.000030882 0.000054550 14 6 -0.000663077 0.000396864 -0.000418261 15 1 -0.000007395 0.000101596 -0.000117413 16 1 -0.000159783 0.000071093 -0.000020559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560997 RMS 0.000578731 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 = 0.000000104 at pt 70 Maximum DWI gradient std dev = 0.016650767 at pt 36 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 = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 10.08713 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570130 0.516967 1.161037 2 1 0 0.532454 0.891690 2.178888 3 1 0 1.610951 0.346350 0.909903 4 6 0 -0.038914 1.525879 0.220296 5 1 0 -0.920225 2.028290 0.580982 6 6 0 0.402274 1.772878 -0.994569 7 1 0 1.268988 1.279411 -1.392288 8 1 0 -0.087325 2.473073 -1.644716 9 6 0 -0.772228 -1.449695 -1.260766 10 1 0 -0.543892 -1.924482 -2.196240 11 1 0 -1.695021 -0.902499 -1.217200 12 6 0 0.037053 -1.526458 -0.225997 13 1 0 0.961714 -2.071521 -0.310320 14 6 0 -0.199180 -0.839005 1.095196 15 1 0 -1.257408 -0.653295 1.240693 16 1 0 0.140073 -1.473752 1.907489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085292 0.000000 3 H 1.084199 1.752391 0.000000 4 C 1.507922 2.136525 2.142172 0.000000 5 H 2.200391 2.440377 3.056790 1.076671 0.000000 6 C 2.500425 3.296099 2.668876 1.315885 2.072824 7 H 2.754848 3.666893 2.507513 2.090880 3.040932 8 H 3.482936 4.183879 3.732716 2.092317 2.417703 9 C 3.396294 4.360677 3.690139 3.403724 3.938314 10 H 4.298025 5.313294 4.410005 4.242598 4.845512 11 H 3.577961 4.440065 4.124760 3.272019 3.524669 12 C 2.526582 3.446206 2.697189 3.085727 3.768797 13 H 3.003081 3.893718 2.785058 3.771484 4.598322 14 C 1.560395 2.169097 2.171629 2.526620 3.000950 15 H 2.171578 2.543776 3.055519 2.697171 2.782051 16 H 2.169124 2.413076 2.543901 3.446221 3.892062 6 7 8 9 10 6 C 0.000000 7 H 1.073724 0.000000 8 H 1.073625 1.824317 0.000000 9 C 3.440247 3.410555 4.000577 0.000000 10 H 4.001214 3.767997 4.455459 1.073625 0.000000 11 H 3.406737 3.684663 3.763235 1.073717 1.824298 12 C 3.407303 3.278841 4.245525 1.315894 2.092314 13 H 3.944689 3.534659 4.851229 2.072817 2.417678 14 C 3.398646 3.582007 4.299940 2.500377 3.482906 15 H 3.692865 4.129239 4.412352 2.669635 3.733300 16 H 4.362487 4.443296 5.314818 3.297076 4.184681 11 12 13 14 15 11 H 0.000000 12 C 2.090907 0.000000 13 H 3.040935 1.076662 0.000000 14 C 2.754768 1.507961 2.200510 0.000000 15 H 2.508953 2.142247 3.056388 1.084207 0.000000 16 H 3.668458 2.136622 2.439488 1.085272 1.752347 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): 4.9015619 2.8409671 2.0374136 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 223.0267669362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000007 0.000000 -0.000020 Rot= 1.000000 -0.000009 0.000008 -0.000059 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689470216 A.U. after 9 cycles NFock= 9 Conv=0.56D-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= 4.26D-02 4.73D-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= 1.24D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376655 -0.000181842 -0.000585476 2 1 0.000111958 -0.000047990 -0.000076637 3 1 -0.000032514 -0.000049861 -0.000110400 4 6 0.000268839 0.000487417 0.000064799 5 1 0.000018826 -0.000037442 0.000025905 6 6 0.000430478 0.002067560 0.000699839 7 1 0.000035676 0.000264825 0.000043704 8 1 0.000037475 0.000202237 0.000136275 9 6 -0.000288227 -0.002217585 0.000209451 10 1 -0.000001641 -0.000234438 0.000079826 11 1 -0.000032144 -0.000275191 -0.000020167 12 6 -0.000247752 -0.000479419 -0.000007358 13 1 -0.000007554 0.000034722 0.000037392 14 6 -0.000538792 0.000324703 -0.000374865 15 1 -0.000001297 0.000080040 -0.000099235 16 1 -0.000129987 0.000062265 -0.000023053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217585 RMS 0.000500117 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.018851678 at pt 36 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 = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 10.36197 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573649 0.515053 1.154676 2 1 0 0.545820 0.887629 2.173695 3 1 0 1.611611 0.339271 0.895344 4 6 0 -0.036623 1.530647 0.222025 5 1 0 -0.921480 2.024625 0.585827 6 6 0 0.407545 1.795125 -0.988015 7 1 0 1.278148 1.311036 -1.388977 8 1 0 -0.083322 2.501186 -1.630786 9 6 0 -0.776263 -1.473321 -1.259254 10 1 0 -0.544571 -1.955605 -2.190032 11 1 0 -1.704472 -0.934867 -1.219875 12 6 0 0.035325 -1.531417 -0.225135 13 1 0 0.964995 -2.068608 -0.305524 14 6 0 -0.204483 -0.835514 1.090921 15 1 0 -1.262363 -0.642462 1.229315 16 1 0 0.125755 -1.469049 1.907943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085351 0.000000 3 H 1.084213 1.752366 0.000000 4 C 1.507879 2.135819 2.142290 0.000000 5 H 2.199501 2.442755 3.058229 1.076725 0.000000 6 C 2.501459 3.292275 2.667644 1.315838 2.072669 7 H 2.756823 3.661722 2.504724 2.090975 3.040957 8 H 3.483551 4.180126 3.732024 2.092136 2.417228 9 C 3.406311 4.371169 3.691846 3.430026 3.957403 10 H 4.306000 5.321187 4.408528 4.269658 4.867204 11 H 3.595913 4.461122 4.134487 3.307500 3.554184 12 C 2.526205 3.444818 2.690655 3.095378 3.770752 13 H 2.993433 3.880923 2.767323 3.773087 4.594328 14 C 1.559996 2.169003 2.171766 2.526237 2.991588 15 H 2.171717 2.550011 3.055334 2.690628 2.764712 16 H 2.169028 2.408528 2.550127 3.444831 3.879491 6 7 8 9 10 6 C 0.000000 7 H 1.073807 0.000000 8 H 1.073604 1.824426 0.000000 9 C 3.486791 3.462669 4.051531 0.000000 10 H 4.052079 3.825563 4.515361 1.073604 0.000000 11 H 3.459368 3.737471 3.821443 1.073804 1.824412 12 C 3.433135 3.313408 4.272214 1.315846 2.092136 13 H 3.962950 3.562853 4.872196 2.072667 2.417215 14 C 3.408345 3.599412 4.307660 2.501411 3.483521 15 H 3.694182 4.138333 4.410537 2.668257 3.732492 16 H 4.372735 4.463918 5.322507 3.293143 4.180845 11 12 13 14 15 11 H 0.000000 12 C 2.090997 0.000000 13 H 3.040964 1.076719 0.000000 14 C 2.756740 1.507911 2.199604 0.000000 15 H 2.505891 2.142349 3.057899 1.084219 0.000000 16 H 3.663103 2.135905 2.441973 1.085333 1.752328 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): 4.9305513 2.7981342 2.0215232 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 222.7212773728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= -0.000004 -0.000002 -0.000005 Rot= 1.000000 -0.000011 0.000010 -0.000071 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689760477 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.27D-02 4.73D-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 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.40D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282280 -0.000133420 -0.000494395 2 1 0.000085437 -0.000039457 -0.000066069 3 1 -0.000029577 -0.000035980 -0.000088227 4 6 0.000217275 0.000414111 0.000001504 5 1 0.000015852 -0.000037235 0.000008547 6 6 0.000417959 0.001760872 0.000642367 7 1 0.000032673 0.000232018 0.000051277 8 1 0.000037842 0.000169562 0.000117479 9 6 -0.000278746 -0.001902973 0.000237858 10 1 -0.000006415 -0.000197769 0.000071908 11 1 -0.000024641 -0.000244736 -0.000005284 12 6 -0.000217746 -0.000392655 -0.000059389 13 1 -0.000010992 0.000038511 0.000020830 14 6 -0.000421915 0.000256422 -0.000333066 15 1 0.000002259 0.000060407 -0.000081477 16 1 -0.000101546 0.000052323 -0.000023862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902973 RMS 0.000428690 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 = 0.000000098 at pt 35 Maximum DWI gradient std dev = 0.021499893 at pt 48 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 = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 10.63679 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576611 0.513437 1.148448 2 1 0 0.557554 0.883864 2.168513 3 1 0 1.611970 0.333241 0.881788 4 6 0 -0.034631 1.535247 0.223321 5 1 0 -0.923672 2.020251 0.589148 6 6 0 0.413597 1.817378 -0.981175 7 1 0 1.288778 1.343234 -1.384263 8 1 0 -0.078279 2.528901 -1.617080 9 6 0 -0.780943 -1.497058 -1.257235 10 1 0 -0.546286 -1.986332 -2.183587 11 1 0 -1.714881 -0.968214 -1.220964 12 6 0 0.033745 -1.536087 -0.224715 13 1 0 0.968695 -2.064580 -0.302216 14 6 0 -0.209228 -0.832321 1.086516 15 1 0 -1.266760 -0.632900 1.218485 16 1 0 0.112984 -1.464563 1.907814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085409 0.000000 3 H 1.084226 1.752325 0.000000 4 C 1.507837 2.135125 2.142357 0.000000 5 H 2.198671 2.445363 3.059595 1.076779 0.000000 6 C 2.502425 3.288269 2.666345 1.315795 2.072526 7 H 2.758690 3.656218 2.501905 2.091078 3.040993 8 H 3.484124 4.176260 3.731247 2.091967 2.416787 9 C 3.416482 4.381337 3.694786 3.455995 3.975043 10 H 4.314185 5.328908 4.408515 4.296104 4.887043 11 H 3.613910 4.481374 4.145273 3.343130 3.582380 12 C 2.526031 3.443557 2.685057 3.104595 3.771812 13 H 2.984012 3.868703 2.750493 3.773806 4.589273 14 C 1.559630 2.168863 2.171914 2.526059 2.982444 15 H 2.171868 2.555631 3.055139 2.685024 2.748269 16 H 2.168887 2.404312 2.555735 3.443569 3.867488 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.073583 1.824514 0.000000 9 C 3.533924 3.516694 4.102629 0.000000 10 H 4.103094 3.884892 4.574635 1.073583 0.000000 11 H 3.513893 3.793603 3.881390 1.073887 1.824505 12 C 3.458649 3.348156 4.298297 1.315802 2.091969 13 H 3.979789 3.589774 4.891328 2.072529 2.416784 14 C 3.418211 3.616879 4.315599 2.502379 3.484095 15 H 3.696751 4.148515 4.410204 2.666829 3.731615 16 H 4.382666 4.483747 5.330029 3.289026 4.176893 11 12 13 14 15 11 H 0.000000 12 C 2.091097 0.000000 13 H 3.041003 1.076774 0.000000 14 C 2.758609 1.507862 2.198759 0.000000 15 H 2.502830 2.142402 3.059329 1.084232 0.000000 16 H 3.657418 2.135199 2.444687 1.085394 1.752293 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): 4.9607967 2.7558420 2.0057700 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 222.4196321246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000000 -0.000005 0.000014 Rot= 1.000000 -0.000013 0.000012 -0.000085 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690007571 A.U. after 9 cycles NFock= 9 Conv=0.81D-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= 4.27D-02 4.72D-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 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.35D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.19D-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 0.000197663 -0.000090019 -0.000409269 2 1 0.000061567 -0.000030565 -0.000054506 3 1 -0.000024830 -0.000024189 -0.000068150 4 6 0.000168885 0.000346457 -0.000059987 5 1 0.000014098 -0.000037874 -0.000008620 6 6 0.000406995 0.001481560 0.000590882 7 1 0.000028730 0.000202826 0.000059382 8 1 0.000037537 0.000140875 0.000099239 9 6 -0.000270374 -0.001616752 0.000264608 10 1 -0.000010574 -0.000165059 0.000063167 11 1 -0.000016273 -0.000217975 0.000008802 12 6 -0.000190093 -0.000311649 -0.000110523 13 1 -0.000015448 0.000043142 0.000005037 14 6 -0.000316021 0.000194283 -0.000292473 15 1 0.000003507 0.000043293 -0.000064562 16 1 -0.000075368 0.000041645 -0.000023028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616752 RMS 0.000364847 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 = 0.000000111 at pt 39 Maximum DWI gradient std dev = 0.025172539 at pt 96 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 = 0.27479 NET REACTION COORDINATE UP TO THIS POINT = 10.91158 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578905 0.512184 1.142452 2 1 0 0.567268 0.880559 2.163436 3 1 0 1.612035 0.328468 0.869563 4 6 0 -0.033044 1.539568 0.224053 5 1 0 -0.927106 2.014889 0.590511 6 6 0 0.420596 1.839563 -0.974040 7 1 0 1.301249 1.376080 -1.377823 8 1 0 -0.071997 2.556015 -1.603787 9 6 0 -0.786418 -1.520844 -1.254627 10 1 0 -0.549274 -2.016425 -2.176958 11 1 0 -1.726500 -1.002714 -1.220078 12 6 0 0.032376 -1.540324 -0.224855 13 1 0 0.972975 -2.059042 -0.300808 14 6 0 -0.213281 -0.829514 1.082017 15 1 0 -1.270511 -0.624900 1.208448 16 1 0 0.102151 -1.460456 1.907021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085469 0.000000 3 H 1.084241 1.752270 0.000000 4 C 1.507798 2.134449 2.142366 0.000000 5 H 2.197915 2.448255 3.060903 1.076833 0.000000 6 C 2.503306 3.284046 2.664922 1.315756 2.072405 7 H 2.760414 3.650313 2.498965 2.091188 3.041049 8 H 3.484645 4.172264 3.730334 2.091813 2.416396 9 C 3.426849 4.391168 3.699286 3.481406 3.990706 10 H 4.322630 5.336497 4.410337 4.321623 4.904399 11 H 3.631991 4.500695 4.157459 3.378832 3.608766 12 C 2.526066 3.442487 2.680570 3.113122 3.771600 13 H 2.974810 3.857247 2.734661 3.773267 4.582758 14 C 1.559283 2.168657 2.172058 2.526091 2.973508 15 H 2.172017 2.560438 3.054968 2.680537 2.732812 16 H 2.168678 2.400507 2.560530 3.442499 3.856240 6 7 8 9 10 6 C 0.000000 7 H 1.073967 0.000000 8 H 1.073561 1.824585 0.000000 9 C 3.581613 3.572912 4.153685 0.000000 10 H 4.154070 3.946155 4.632875 1.073561 0.000000 11 H 3.570587 3.853674 3.943243 1.073968 1.824579 12 C 3.483623 3.383015 4.323465 1.315763 2.091816 13 H 3.994682 3.614940 4.908001 2.072411 2.416402 14 C 3.428286 3.634454 4.323808 2.503263 3.484619 15 H 3.700902 4.160128 4.411726 2.665295 3.730616 16 H 4.392271 4.502662 5.337428 3.284694 4.172809 11 12 13 14 15 11 H 0.000000 12 C 2.091205 0.000000 13 H 3.041061 1.076830 0.000000 14 C 2.760339 1.507817 2.197987 0.000000 15 H 2.499681 2.142399 3.060694 1.084246 0.000000 16 H 3.651334 2.134512 2.447682 1.085457 1.752245 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): 4.9921737 2.7142596 1.9902431 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 222.1231368113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000004 -0.000009 0.000038 Rot= 1.000000 -0.000016 0.000015 -0.000104 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690216595 A.U. after 9 cycles NFock= 9 Conv=0.99D-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= 4.28D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.19D-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 0.000124893 -0.000053094 -0.000331435 2 1 0.000040880 -0.000021726 -0.000042485 3 1 -0.000018872 -0.000014690 -0.000050467 4 6 0.000125206 0.000284927 -0.000119705 5 1 0.000014976 -0.000039948 -0.000026027 6 6 0.000395754 0.001229957 0.000546886 7 1 0.000022317 0.000177988 0.000068623 8 1 0.000036266 0.000116287 0.000081685 9 6 -0.000260906 -0.001359527 0.000290377 10 1 -0.000013804 -0.000136435 0.000053606 11 1 -0.000005427 -0.000195702 0.000021954 12 6 -0.000166305 -0.000236940 -0.000160371 13 1 -0.000022378 0.000049223 -0.000009765 14 6 -0.000223430 0.000139929 -0.000253227 15 1 0.000002933 0.000028999 -0.000048884 16 1 -0.000052103 0.000030751 -0.000020765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359527 RMS 0.000309253 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 = 0.000000101 at pt 47 Maximum DWI gradient std dev = 0.031029354 at pt 144 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 = 0.27475 NET REACTION COORDINATE UP TO THIS POINT = 11.18633 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580426 0.511355 1.136812 2 1 0 0.574564 0.877900 2.158572 3 1 0 1.611828 0.325149 0.859040 4 6 0 -0.031969 1.543453 0.224074 5 1 0 -0.932094 2.008193 0.589423 6 6 0 0.428684 1.861541 -0.966617 7 1 0 1.315912 1.409607 -1.369312 8 1 0 -0.064329 2.582227 -1.591143 9 6 0 -0.792817 -1.544548 -1.251353 10 1 0 -0.553738 -2.045532 -2.170232 11 1 0 -1.739550 -1.038495 -1.216803 12 6 0 0.031281 -1.543936 -0.225679 13 1 0 0.977989 -2.051523 -0.301750 14 6 0 -0.216505 -0.827180 1.077490 15 1 0 -1.273530 -0.618754 1.199495 16 1 0 0.093662 -1.456919 1.905490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.084260 1.752208 0.000000 4 C 1.507762 2.133805 2.142315 0.000000 5 H 2.197244 2.451492 3.062168 1.076889 0.000000 6 C 2.504085 3.279579 2.663335 1.315723 2.072314 7 H 2.761965 3.643936 2.495830 2.091309 3.041131 8 H 3.485106 4.168127 3.729249 2.091677 2.416071 9 C 3.437421 4.400633 3.705651 3.505927 4.003727 10 H 4.331343 5.343974 4.414328 4.345774 4.918489 11 H 3.650182 4.518943 4.171377 3.414442 3.632732 12 C 2.526294 3.441671 2.677354 3.120617 3.769630 13 H 2.965781 3.846746 2.719882 3.770989 4.574266 14 C 1.558940 2.168369 2.172185 2.526315 2.964729 15 H 2.172149 2.564226 3.054858 2.677323 2.718386 16 H 2.168388 2.397227 2.564304 3.441682 3.845935 6 7 8 9 10 6 C 0.000000 7 H 1.074048 0.000000 8 H 1.073538 1.824640 0.000000 9 C 3.629681 3.631485 4.204334 0.000000 10 H 4.204647 4.009370 4.689458 1.073537 0.000000 11 H 3.629606 3.918202 4.007010 1.074052 1.824637 12 C 3.507733 3.417834 4.347281 1.315730 2.091681 13 H 4.006976 3.637761 4.921443 2.072324 2.416081 14 C 3.438584 3.652171 4.332299 2.504049 3.485083 15 H 3.706945 4.173515 4.415440 2.663613 3.729458 16 H 4.401524 4.520530 5.344727 3.280119 4.168585 11 12 13 14 15 11 H 0.000000 12 C 2.091324 0.000000 13 H 3.041146 1.076888 0.000000 14 C 2.761901 1.507775 2.197302 0.000000 15 H 2.496368 2.142338 3.062009 1.084263 0.000000 16 H 3.644785 2.133856 2.451019 1.085523 1.752188 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): 5.0244429 2.6736972 1.9750924 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 221.8344435245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000009 -0.000013 0.000066 Rot= 1.000000 -0.000020 0.000018 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690393020 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.28D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.19D-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 0.000064928 -0.000023367 -0.000262064 2 1 0.000023642 -0.000013485 -0.000030774 3 1 -0.000012600 -0.000007393 -0.000035324 4 6 0.000087621 0.000231499 -0.000177006 5 1 0.000020327 -0.000043844 -0.000044065 6 6 0.000383161 0.001007082 0.000511499 7 1 0.000011545 0.000158173 0.000079611 8 1 0.000034162 0.000095860 0.000065085 9 6 -0.000249016 -0.001132527 0.000315512 10 1 -0.000016150 -0.000112035 0.000043496 11 1 0.000009815 -0.000178619 0.000033942 12 6 -0.000147580 -0.000170665 -0.000208372 13 1 -0.000033605 0.000057127 -0.000023241 14 6 -0.000145376 0.000094320 -0.000215876 15 1 0.000001341 0.000017512 -0.000034877 16 1 -0.000032214 0.000020363 -0.000017545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132527 RMS 0.000262735 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 = 0.000000106 at pt 59 Maximum DWI gradient std dev = 0.040987245 at pt 144 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 = 0.27469 NET REACTION COORDINATE UP TO THIS POINT = 11.46102 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581091 0.510996 1.131663 2 1 0 0.579083 0.876070 2.154039 3 1 0 1.611381 0.323441 0.850591 4 6 0 -0.031497 1.546729 0.223240 5 1 0 -0.938881 1.999835 0.585411 6 6 0 0.437935 1.883106 -0.958936 7 1 0 1.332993 1.443744 -1.358432 8 1 0 -0.055208 2.607159 -1.579412 9 6 0 -0.800211 -1.567962 -1.247362 10 1 0 -0.559807 -2.073218 -2.163524 11 1 0 -1.754143 -1.075569 -1.210778 12 6 0 0.030505 -1.546717 -0.227298 13 1 0 0.983829 -2.041578 -0.305452 14 6 0 -0.218781 -0.825399 1.073020 15 1 0 -1.275735 -0.614717 1.191939 16 1 0 0.087890 -1.454145 1.903169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085603 0.000000 3 H 1.084285 1.752146 0.000000 4 C 1.507727 2.133208 2.142207 0.000000 5 H 2.196667 2.455128 3.063405 1.076949 0.000000 6 C 2.504752 3.274852 2.661563 1.315696 2.072259 7 H 2.763322 3.637043 2.492460 2.091441 3.041246 8 H 3.485499 4.163850 3.727975 2.091561 2.415819 9 C 3.448162 4.409679 3.714106 3.529149 4.013410 10 H 4.340285 5.351328 4.420737 4.368040 4.928499 11 H 3.668452 4.535948 4.187268 3.449690 3.653636 12 C 2.526678 3.441162 2.675537 3.126697 3.765400 13 H 2.956879 3.837393 2.706210 3.766477 4.563274 14 C 1.558585 2.167991 2.172280 2.526696 2.956054 15 H 2.172249 2.566793 3.054848 2.675510 2.705037 16 H 2.168006 2.394599 2.566858 3.441172 3.836759 6 7 8 9 10 6 C 0.000000 7 H 1.074135 0.000000 8 H 1.073514 1.824683 0.000000 9 C 3.677780 3.692326 4.254047 0.000000 10 H 4.254295 4.074296 4.743599 1.073514 0.000000 11 H 3.690852 3.987374 4.072438 1.074139 1.824683 12 C 3.530578 3.452361 4.369238 1.315702 2.091565 13 H 4.015991 3.657616 4.930854 2.072271 2.415832 14 C 3.449075 3.670010 4.341037 2.504722 3.485480 15 H 3.715110 4.188927 4.421601 2.661763 3.728124 16 H 4.410377 4.537189 5.351919 3.275290 4.164223 11 12 13 14 15 11 H 0.000000 12 C 2.091455 0.000000 13 H 3.041262 1.076950 0.000000 14 C 2.763269 1.507736 2.196712 0.000000 15 H 2.492851 2.142223 3.063289 1.084288 0.000000 16 H 3.637729 2.133249 2.454749 1.085595 1.752130 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): 5.0572485 2.6345853 1.9605132 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 221.5572848841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000014 -0.000017 0.000097 Rot= 1.000000 -0.000024 0.000021 -0.000151 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723168. 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) = -231.690542574 A.U. after 10 cycles NFock= 10 Conv=0.18D-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=4699174. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.70D-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= 1.26D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000017912 -0.000000843 -0.000202011 2 1 0.000009895 -0.000006525 -0.000020482 3 1 -0.000007250 -0.000001918 -0.000022720 4 6 0.000057057 0.000188437 -0.000230148 5 1 0.000031853 -0.000049744 -0.000062818 6 6 0.000368914 0.000814291 0.000484735 7 1 -0.000005230 0.000143812 0.000092630 8 1 0.000031757 0.000079334 0.000049881 9 6 -0.000234478 -0.000937068 0.000339489 10 1 -0.000017957 -0.000091757 0.000033478 11 1 0.000030991 -0.000167101 0.000044380 12 6 -0.000134338 -0.000115490 -0.000253178 13 1 -0.000050687 0.000066931 -0.000034877 14 6 -0.000082274 0.000057678 -0.000181148 15 1 -0.000000107 0.000008521 -0.000023022 16 1 -0.000016057 0.000011441 -0.000014189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937068 RMS 0.000225995 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 = 0.000000106 at pt 75 Maximum DWI gradient std dev = 0.057374582 at pt 192 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 = 0.27464 NET REACTION COORDINATE UP TO THIS POINT = 11.73566 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580863 0.511127 1.127124 2 1 0 0.580603 0.875204 2.149939 3 1 0 1.610733 0.323405 0.844501 4 6 0 -0.031670 1.549247 0.221446 5 1 0 -0.947533 1.989602 0.578151 6 6 0 0.448312 1.904014 -0.951055 7 1 0 1.352476 1.478292 -1.345019 8 1 0 -0.044689 2.630437 -1.568828 9 6 0 -0.808570 -1.590829 -1.242650 10 1 0 -0.567487 -2.099055 -2.156962 11 1 0 -1.770194 -1.113773 -1.201809 12 6 0 0.030062 -1.548497 -0.229773 13 1 0 0.990458 -2.028925 -0.312167 14 6 0 -0.220035 -0.824222 1.068702 15 1 0 -1.277078 -0.612929 1.186038 16 1 0 0.085073 -1.452281 1.900051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085681 0.000000 3 H 1.084319 1.752090 0.000000 4 C 1.507695 2.132675 2.142050 0.000000 5 H 2.196190 2.459187 3.064618 1.077012 0.000000 6 C 2.505300 3.269880 2.659619 1.315674 2.072240 7 H 2.764468 3.629633 2.488868 2.091580 3.041391 8 H 3.485820 4.159454 3.726523 2.091463 2.415639 9 C 3.458984 4.418233 3.724717 3.550666 4.019217 10 H 4.349366 5.358520 4.429643 4.387942 4.933801 11 H 3.686693 4.551538 4.205180 3.484222 3.670963 12 C 2.527173 3.440996 2.675183 3.131043 3.758534 13 H 2.948083 3.829349 2.693711 3.759362 4.549399 14 C 1.558206 2.167520 2.172331 2.527188 2.947456 15 H 2.172307 2.568000 3.054966 2.675160 2.692822 16 H 2.167532 2.392735 2.568051 3.441005 3.828871 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.073491 1.824718 0.000000 9 C 3.725414 3.755011 4.302207 0.000000 10 H 4.302397 4.140401 4.794508 1.073491 0.000000 11 H 3.753890 4.060836 4.138983 1.074230 1.824720 12 C 3.551762 3.486260 4.388866 1.315680 2.091468 13 H 4.021207 3.674019 4.935623 2.072252 2.415653 14 C 3.459678 3.687874 4.349940 2.505276 3.485805 15 H 3.725471 4.206424 4.430291 2.659758 3.726626 16 H 4.418762 4.552477 5.358968 3.270223 4.159748 11 12 13 14 15 11 H 0.000000 12 C 2.091593 0.000000 13 H 3.041409 1.077015 0.000000 14 C 2.764427 1.507701 2.196225 0.000000 15 H 2.489141 2.142060 3.064536 1.084321 0.000000 16 H 3.630171 2.132706 2.458892 1.085675 1.752079 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): 5.0901767 2.5973937 1.9467056 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 221.2957414352 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000020 -0.000021 0.000129 Rot= 1.000000 -0.000028 0.000025 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690670921 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.30D-02 4.70D-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= 1.26D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016718 0.000015112 -0.000151648 2 1 -0.000000511 -0.000001501 -0.000012886 3 1 -0.000004152 0.000002315 -0.000012521 4 6 0.000033736 0.000156873 -0.000276373 5 1 0.000050118 -0.000057371 -0.000081666 6 6 0.000353340 0.000652687 0.000465070 7 1 -0.000028411 0.000134694 0.000107133 8 1 0.000029836 0.000066072 0.000036689 9 6 -0.000218132 -0.000773852 0.000360661 10 1 -0.000019739 -0.000075201 0.000024539 11 1 0.000058214 -0.000160727 0.000052691 12 6 -0.000125974 -0.000073222 -0.000292455 13 1 -0.000073871 0.000078122 -0.000044002 14 6 -0.000033756 0.000029534 -0.000149724 15 1 -0.000000116 0.000001491 -0.000013767 16 1 -0.000003864 0.000004973 -0.000011739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773852 RMS 0.000199104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 89 Maximum DWI gradient std dev = 0.081602125 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27462 NET REACTION COORDINATE UP TO THIS POINT = 12.01028 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579779 0.511723 1.123257 2 1 0 0.579150 0.875341 2.146327 3 1 0 1.609931 0.324962 0.840861 4 6 0 -0.032452 1.550930 0.218668 5 1 0 -0.957874 1.977480 0.567585 6 6 0 0.459651 1.924057 -0.943039 7 1 0 1.374042 1.512969 -1.329113 8 1 0 -0.032959 2.651815 -1.559515 9 6 0 -0.817750 -1.612919 -1.237272 10 1 0 -0.576632 -2.122758 -2.150653 11 1 0 -1.787399 -1.152800 -1.189957 12 6 0 0.029911 -1.549201 -0.233093 13 1 0 0.997689 -2.013552 -0.321882 14 6 0 -0.220280 -0.823644 1.064613 15 1 0 -1.277568 -0.613343 1.181912 16 1 0 0.085206 -1.451378 1.896183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085767 0.000000 3 H 1.084362 1.752047 0.000000 4 C 1.507666 2.132216 2.141855 0.000000 5 H 2.195812 2.463652 3.065799 1.077076 0.000000 6 C 2.505732 3.264700 2.657545 1.315657 2.072249 7 H 2.765405 3.621754 2.485114 2.091720 3.041557 8 H 3.486073 4.154973 3.724934 2.091383 2.415523 9 C 3.469767 4.426230 3.737333 3.570210 4.020959 10 H 4.358470 5.365488 4.440895 4.405201 4.934179 11 H 3.704744 4.565600 4.224909 3.517701 3.684525 12 C 2.527735 3.441177 2.676252 3.133495 3.748905 13 H 2.939403 3.822687 2.682436 3.749523 4.532518 14 C 1.557799 2.166966 2.172334 2.527747 2.938942 15 H 2.172314 2.567816 3.055223 2.676234 2.681784 16 H 2.166975 2.391688 2.567855 3.441185 3.822337 6 7 8 9 10 6 C 0.000000 7 H 1.074317 0.000000 8 H 1.073471 1.824748 0.000000 9 C 3.772072 3.818843 4.348298 0.000000 10 H 4.348440 4.206966 4.841649 1.073470 0.000000 11 H 3.818017 4.137680 4.205916 1.074322 1.824751 12 C 3.571025 3.519209 4.405892 1.315662 2.091387 13 H 4.022448 3.686802 4.935547 2.072261 2.415536 14 C 3.470279 3.705610 4.358894 2.505714 3.486061 15 H 3.737880 4.225812 4.441366 2.657638 3.725002 16 H 4.426619 4.566288 5.365818 3.264961 4.155197 11 12 13 14 15 11 H 0.000000 12 C 2.091732 0.000000 13 H 3.041573 1.077079 0.000000 14 C 2.765375 1.507670 2.195837 0.000000 15 H 2.485298 2.141862 3.065743 1.084364 0.000000 16 H 3.622163 2.132239 2.463429 1.085762 1.752039 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): 5.1228887 2.5624824 1.9338091 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 221.0530277545 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000025 -0.000025 0.000160 Rot= 1.000000 -0.000032 0.000028 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690783199 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.30D-02 4.70D-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= 1.27D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-15 1.17D-08. 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 -0.000040257 0.000025653 -0.000110855 2 1 -0.000007928 0.000001256 -0.000008842 3 1 -0.000004074 0.000005836 -0.000004504 4 6 0.000017268 0.000135950 -0.000312785 5 1 0.000073587 -0.000065765 -0.000099175 6 6 0.000336993 0.000522218 0.000449816 7 1 -0.000056230 0.000129658 0.000121559 8 1 0.000028993 0.000055227 0.000026080 9 6 -0.000201311 -0.000642149 0.000376784 10 1 -0.000021828 -0.000061740 0.000017620 11 1 0.000089298 -0.000158009 0.000058328 12 6 -0.000121197 -0.000043779 -0.000323462 13 1 -0.000101228 0.000089425 -0.000050061 14 6 0.000001364 0.000008807 -0.000122210 15 1 0.000002109 -0.000004117 -0.000007287 16 1 0.000004443 0.000001529 -0.000011009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642149 RMS 0.000180964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000135 at pt 15 Maximum DWI gradient std dev = 0.112619285 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27464 NET REACTION COORDINATE UP TO THIS POINT = 12.28492 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577948 0.512716 1.120041 2 1 0 0.575017 0.876403 2.143181 3 1 0 1.609014 0.327898 0.839514 4 6 0 -0.033733 1.551795 0.214971 5 1 0 -0.969519 1.963649 0.553947 6 6 0 0.471704 1.943139 -0.934940 7 1 0 1.397149 1.547512 -1.310941 8 1 0 -0.020290 2.671265 -1.551443 9 6 0 -0.827526 -1.634114 -1.231330 10 1 0 -0.586971 -2.144296 -2.144647 11 1 0 -1.805304 -1.192307 -1.175531 12 6 0 0.029969 -1.548869 -0.237167 13 1 0 1.005223 -1.995717 -0.334310 14 6 0 -0.219624 -0.823602 1.060788 15 1 0 -1.277284 -0.615712 1.179491 16 1 0 0.088009 -1.451370 1.891664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085860 0.000000 3 H 1.084413 1.752015 0.000000 4 C 1.507644 2.131836 2.141634 0.000000 5 H 2.195524 2.468473 3.066930 1.077136 0.000000 6 C 2.506062 3.259360 2.655403 1.315642 2.072276 7 H 2.766147 3.613482 2.481291 2.091854 3.041725 8 H 3.486266 4.150442 3.723261 2.091319 2.415454 9 C 3.480399 4.433637 3.751614 3.587744 4.018864 10 H 4.367486 5.372178 4.454133 4.419836 4.929905 11 H 3.722451 4.578137 4.246056 3.549937 3.694549 12 C 2.528324 3.441668 2.678596 3.134103 3.736659 13 H 2.930858 3.817343 2.672379 3.737108 4.512780 14 C 1.557362 2.166343 2.172287 2.528334 2.930529 15 H 2.172272 2.566344 3.055601 2.678582 2.671915 16 H 2.166351 2.391436 2.566373 3.441674 3.817094 6 7 8 9 10 6 C 0.000000 7 H 1.074405 0.000000 8 H 1.073453 1.824772 0.000000 9 C 3.817405 3.883074 4.392083 0.000000 10 H 4.392186 4.273317 4.884941 1.073453 0.000000 11 H 3.882482 4.216710 4.272561 1.074410 1.824775 12 C 3.588333 3.551021 4.420337 1.315646 2.091322 13 H 4.019948 3.696199 4.930903 2.072286 2.415466 14 C 3.480765 3.723069 4.367789 2.506049 3.486257 15 H 3.751999 4.246691 4.454464 2.655462 3.723304 16 H 4.433915 4.578627 5.372414 3.259553 4.150608 11 12 13 14 15 11 H 0.000000 12 C 2.091863 0.000000 13 H 3.041740 1.077139 0.000000 14 C 2.766125 1.507646 2.195541 0.000000 15 H 2.481410 2.141638 3.066894 1.084413 0.000000 16 H 3.613783 2.131852 2.468310 1.085856 1.752009 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): 5.1552579 2.5299696 1.9218506 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 220.8304185906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000030 -0.000029 0.000187 Rot= 1.000000 -0.000036 0.000031 -0.000220 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690883604 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=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= 4.31D-02 4.70D-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= 1.27D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 1.98D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054743 0.000032137 -0.000079066 2 1 -0.000012864 0.000002000 -0.000008175 3 1 -0.000006681 0.000008896 0.000001584 4 6 0.000006838 0.000123291 -0.000338054 5 1 0.000099099 -0.000073517 -0.000113704 6 6 0.000320290 0.000420739 0.000436580 7 1 -0.000085357 0.000126880 0.000133976 8 1 0.000029296 0.000046164 0.000018266 9 6 -0.000185005 -0.000539244 0.000386506 10 1 -0.000024188 -0.000050829 0.000013111 11 1 0.000120592 -0.000156838 0.000061095 12 6 -0.000118782 -0.000025218 -0.000344702 13 1 -0.000129339 0.000099187 -0.000052953 14 6 0.000025126 -0.000005865 -0.000099086 15 1 0.000006327 -0.000008628 -0.000003309 16 1 0.000009390 0.000000845 -0.000012072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539244 RMS 0.000169410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000191 at pt 15 Maximum DWI gradient std dev = 0.146759693 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27470 NET REACTION COORDINATE UP TO THIS POINT = 12.55961 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575523 0.514017 1.117386 2 1 0 0.568672 0.878234 2.140422 3 1 0 1.608011 0.331918 0.840118 4 6 0 -0.035362 1.551937 0.210477 5 1 0 -0.981988 1.948401 0.537657 6 6 0 0.484206 1.961297 -0.926780 7 1 0 1.421191 1.581769 -1.290830 8 1 0 -0.006966 2.688974 -1.544441 9 6 0 -0.837659 -1.654433 -1.224934 10 1 0 -0.598191 -2.163880 -2.138929 11 1 0 -1.823435 -1.232035 -1.158977 12 6 0 0.030127 -1.547633 -0.241863 13 1 0 1.012729 -1.975830 -0.348995 14 6 0 -0.218237 -0.823992 1.057216 15 1 0 -1.276347 -0.619662 1.178551 16 1 0 0.093017 -1.452106 1.886608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085957 0.000000 3 H 1.084467 1.751992 0.000000 4 C 1.507628 2.131530 2.141394 0.000000 5 H 2.195310 2.473592 3.067995 1.077187 0.000000 6 C 2.506307 3.253903 2.653251 1.315629 2.072309 7 H 2.766723 3.604891 2.477492 2.091975 3.041884 8 H 3.486410 4.145883 3.721556 2.091266 2.415419 9 C 3.490806 4.440472 3.767138 3.603457 4.013473 10 H 4.376337 5.378556 4.468899 4.432131 4.921612 11 H 3.739723 4.589274 4.268155 3.580937 3.701590 12 C 2.528916 3.442403 2.681998 3.133087 3.722133 13 H 2.922458 3.813143 2.663466 3.722451 4.490505 14 C 1.556902 2.165671 2.172197 2.528923 2.922228 15 H 2.172186 2.563783 3.056069 2.681988 2.663145 16 H 2.165676 2.391893 2.563804 3.442408 3.812971 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073437 1.824789 0.000000 9 C 3.861312 3.947119 4.433658 0.000000 10 H 4.433732 4.339016 4.924749 1.073437 0.000000 11 H 3.946706 4.296798 4.338485 1.074488 1.824792 12 C 3.603872 3.581696 4.432485 1.315632 2.091269 13 H 4.014243 3.702756 4.922323 2.072318 2.415428 14 C 3.491060 3.740151 4.376549 2.506298 3.486404 15 H 3.767402 4.268589 4.469126 2.653288 3.721582 16 H 4.440665 4.589614 5.378720 3.254042 4.146003 11 12 13 14 15 11 H 0.000000 12 C 2.091983 0.000000 13 H 3.041896 1.077190 0.000000 14 C 2.766708 1.507630 2.195322 0.000000 15 H 2.477568 2.141396 3.067972 1.084467 0.000000 16 H 3.605108 2.131541 2.473475 1.085954 1.751988 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): 5.1874102 2.4997121 1.9107436 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 220.6270349701 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000034 -0.000031 0.000209 Rot= 1.000000 -0.000038 0.000033 -0.000234 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. 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) = -231.690975219 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=4698846. 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= 4.32D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 1.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-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 -0.000062565 0.000035780 -0.000055297 2 1 -0.000015884 0.000001411 -0.000009814 3 1 -0.000010799 0.000011469 0.000006003 4 6 0.000001435 0.000116263 -0.000353155 5 1 0.000123517 -0.000079423 -0.000124271 6 6 0.000303395 0.000343915 0.000424248 7 1 -0.000112628 0.000124645 0.000143077 8 1 0.000030334 0.000038610 0.000012970 9 6 -0.000169448 -0.000460609 0.000390197 10 1 -0.000026502 -0.000042113 0.000010707 11 1 0.000148881 -0.000155401 0.000061283 12 6 -0.000118050 -0.000014752 -0.000356791 13 1 -0.000155081 0.000106168 -0.000053115 14 6 0.000040065 -0.000015817 -0.000080522 15 1 0.000011505 -0.000012140 -0.000001213 16 1 0.000011826 0.000001994 -0.000014308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460609 RMS 0.000162023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.179976252 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27476 NET REACTION COORDINATE UP TO THIS POINT = 12.83437 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572661 0.515538 1.115167 2 1 0 0.560625 0.880652 2.137938 3 1 0 1.606941 0.336726 0.842262 4 6 0 -0.037181 1.551491 0.205325 5 1 0 -0.994828 1.932048 0.519186 6 6 0 0.496936 1.978666 -0.918549 7 1 0 1.445635 1.615699 -1.269107 8 1 0 0.006775 2.705251 -1.538270 9 6 0 -0.847943 -1.674001 -1.218185 10 1 0 -0.610006 -2.181865 -2.133443 11 1 0 -1.841394 -1.271842 -1.140750 12 6 0 0.030276 -1.545662 -0.247042 13 1 0 1.019919 -1.954332 -0.365454 14 6 0 -0.216302 -0.824700 1.053854 15 1 0 -1.274893 -0.624795 1.178799 16 1 0 0.099716 -1.453403 1.881123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086054 0.000000 3 H 1.084522 1.751973 0.000000 4 C 1.507620 2.131288 2.141140 0.000000 5 H 2.195156 2.478956 3.068979 1.077228 0.000000 6 C 2.506487 3.248354 2.651138 1.315618 2.072345 7 H 2.767165 3.596038 2.473797 2.092084 3.042027 8 H 3.486516 4.141305 3.719862 2.091223 2.415404 9 C 3.500961 4.446782 3.783506 3.617666 4.005448 10 H 4.384991 5.384615 4.484749 4.442512 4.910072 11 H 3.756534 4.599208 4.290786 3.610860 3.706342 12 C 2.529494 3.443313 2.686232 3.130742 3.705727 13 H 2.914196 3.809863 2.655583 3.705947 4.466065 14 C 1.556425 2.164966 2.172072 2.529499 2.914040 15 H 2.172064 2.560360 3.056591 2.686224 2.655366 16 H 2.164970 2.392949 2.560375 3.443316 3.809747 6 7 8 9 10 6 C 0.000000 7 H 1.074553 0.000000 8 H 1.073423 1.824798 0.000000 9 C 3.903902 4.010638 4.473348 0.000000 10 H 4.473399 4.403888 4.961708 1.073423 0.000000 11 H 4.010356 4.377091 4.403523 1.074556 1.824800 12 C 3.617952 3.611380 4.442756 1.315621 2.091225 13 H 4.005982 3.707148 4.910567 2.072352 2.415411 14 C 3.501134 3.756824 4.385136 2.506480 3.486511 15 H 3.783682 4.291075 4.484901 2.651160 3.719877 16 H 4.446914 4.599439 5.384727 3.248451 4.141389 11 12 13 14 15 11 H 0.000000 12 C 2.092090 0.000000 13 H 3.042036 1.077230 0.000000 14 C 2.767155 1.507620 2.195164 0.000000 15 H 2.473843 2.141142 3.068965 1.084522 0.000000 16 H 3.596191 2.131296 2.478874 1.086052 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2196514 2.4713987 1.9003321 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 220.4405334408 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000037 -0.000033 0.000226 Rot= 1.000000 -0.000040 0.000035 -0.000244 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691060124 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=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= 4.33D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 1.96D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000065903 0.000037495 -0.000038197 2 1 -0.000017509 0.000000204 -0.000012507 3 1 -0.000015211 0.000013451 0.000009034 4 6 -0.000000009 0.000112852 -0.000360497 5 1 0.000145019 -0.000082956 -0.000130852 6 6 0.000286301 0.000286190 0.000412711 7 1 -0.000136329 0.000121891 0.000148581 8 1 0.000031576 0.000032463 0.000009611 9 6 -0.000154360 -0.000400789 0.000389392 10 1 -0.000028454 -0.000035304 0.000009741 11 1 0.000172633 -0.000152722 0.000059482 12 6 -0.000118732 -0.000009819 -0.000361801 13 1 -0.000176864 0.000109976 -0.000051248 14 6 0.000048659 -0.000022211 -0.000066199 15 1 0.000016569 -0.000014687 -0.000000328 16 1 0.000012614 0.000003967 -0.000016922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412711 RMS 0.000156920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000260 at pt 19 Maximum DWI gradient std dev = 0.209747996 at pt 184 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27480 NET REACTION COORDINATE UP TO THIS POINT = 13.10917 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569494 0.517204 1.113257 2 1 0 0.551330 0.883492 2.135620 3 1 0 1.605819 0.342066 0.845561 4 6 0 -0.039059 1.550588 0.199641 5 1 0 -1.007665 1.914866 0.498955 6 6 0 0.509734 1.995410 -0.910221 7 1 0 1.470071 1.649337 -1.246044 8 1 0 0.020763 2.720429 -1.532688 9 6 0 -0.858228 -1.692980 -1.211154 10 1 0 -0.622193 -2.198632 -2.128113 11 1 0 -1.858888 -1.311681 -1.121233 12 6 0 0.030329 -1.543122 -0.252588 13 1 0 1.026566 -1.931608 -0.383268 14 6 0 -0.213983 -0.825624 1.050648 15 1 0 -1.273045 -0.630759 1.179953 16 1 0 0.107647 -1.455092 1.875295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086150 0.000000 3 H 1.084576 1.751954 0.000000 4 C 1.507618 2.131101 2.140879 0.000000 5 H 2.195052 2.484526 3.069875 1.077258 0.000000 6 C 2.506617 3.242721 2.649097 1.315612 2.072381 7 H 2.767502 3.586956 2.470262 2.092183 3.042154 8 H 3.486593 4.136704 3.718209 2.091188 2.415402 9 C 3.510868 4.452635 3.800397 3.630719 3.995418 10 H 4.393446 5.390368 4.501325 4.451420 4.896013 11 H 3.772904 4.608148 4.313624 3.639927 3.709474 12 C 2.530055 3.444334 2.691103 3.127358 3.687808 13 H 2.906060 3.807288 2.648613 3.687958 4.439795 14 C 1.555938 2.164243 2.171921 2.530058 2.905956 15 H 2.171915 2.556286 3.057133 2.691097 2.648469 16 H 2.164246 2.394494 2.556296 3.444336 3.807211 6 7 8 9 10 6 C 0.000000 7 H 1.074612 0.000000 8 H 1.073410 1.824801 0.000000 9 C 3.945390 4.073485 4.511561 0.000000 10 H 4.511597 4.467939 4.996507 1.073410 0.000000 11 H 4.073296 4.457036 4.467694 1.074614 1.824802 12 C 3.630911 3.640276 4.451585 1.315614 2.091190 13 H 3.995781 3.710020 4.896351 2.072386 2.415407 14 C 3.510983 3.773097 4.393543 2.506613 3.486590 15 H 3.800512 4.313813 4.501424 2.649110 3.718217 16 H 4.452723 4.608301 5.390443 3.242788 4.136761 11 12 13 14 15 11 H 0.000000 12 C 2.092188 0.000000 13 H 3.042161 1.077259 0.000000 14 C 2.767495 1.507619 2.195058 0.000000 15 H 2.470288 2.140879 3.069867 1.084576 0.000000 16 H 3.587061 2.131106 2.484469 1.086149 1.751952 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): 5.2523565 2.4446706 1.8904441 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 220.2680634756 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= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000039 -0.000035 0.000240 Rot= 1.000000 -0.000041 0.000035 -0.000250 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691139629 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=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= 4.33D-02 4.72D-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= 1.27D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 1.96D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.08D-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 -0.000066377 0.000037904 -0.000026251 2 1 -0.000018155 -0.000001140 -0.000015363 3 1 -0.000019161 0.000014812 0.000010972 4 6 0.000001499 0.000111801 -0.000362566 5 1 0.000163162 -0.000084192 -0.000134035 6 6 0.000268904 0.000242054 0.000402061 7 1 -0.000156182 0.000118205 0.000150916 8 1 0.000032649 0.000027578 0.000007580 9 6 -0.000139327 -0.000354428 0.000385703 10 1 -0.000029879 -0.000030077 0.000009581 11 1 0.000191826 -0.000148554 0.000056286 12 6 -0.000120645 -0.000008563 -0.000361990 13 1 -0.000194533 0.000110884 -0.000048009 14 6 0.000052920 -0.000026002 -0.000055394 15 1 0.000020884 -0.000016356 -0.000000138 16 1 0.000012414 0.000006073 -0.000019352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402061 RMS 0.000152934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000223 at pt 34 Maximum DWI gradient std dev = 0.235607564 at pt 274 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 13.38400 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566126 0.518960 1.111551 2 1 0 0.541144 0.886623 2.133376 3 1 0 1.604651 0.347745 0.849699 4 6 0 -0.040894 1.549344 0.193527 5 1 0 -1.020223 1.897077 0.477297 6 6 0 0.522490 2.011686 -0.901768 7 1 0 1.494212 1.682740 -1.221845 8 1 0 0.034885 2.734802 -1.527489 9 6 0 -0.868409 -1.711529 -1.203894 10 1 0 -0.634594 -2.214517 -2.122870 11 1 0 -1.875717 -1.351549 -1.100720 12 6 0 0.030215 -1.540149 -0.258409 13 1 0 1.032510 -1.907961 -0.402111 14 6 0 -0.211410 -0.826685 1.047546 15 1 0 -1.270902 -0.637279 1.181778 16 1 0 0.116442 -1.457040 1.869184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086243 0.000000 3 H 1.084627 1.751931 0.000000 4 C 1.507625 2.130958 2.140611 0.000000 5 H 2.194991 2.490277 3.070679 1.077279 0.000000 6 C 2.506709 3.237007 2.647151 1.315611 2.072418 7 H 2.767755 3.577659 2.466922 2.092276 3.042269 8 H 3.486647 4.132069 3.716615 2.091160 2.415409 9 C 3.520548 4.458094 3.817575 3.642919 3.983904 10 H 4.401716 5.395836 4.518359 4.459240 4.880039 11 H 3.788871 4.616276 4.336438 3.668355 3.711547 12 C 2.530598 3.445418 2.696460 3.123183 3.668679 13 H 2.898040 3.805238 2.642458 3.668779 4.411959 14 C 1.555448 2.163513 2.171752 2.530600 2.897972 15 H 2.171749 2.551730 3.057671 2.696457 2.642365 16 H 2.163515 2.396439 2.551737 3.445420 3.805188 6 7 8 9 10 6 C 0.000000 7 H 1.074662 0.000000 8 H 1.073398 1.824798 0.000000 9 C 3.986002 4.135621 4.548682 0.000000 10 H 4.548706 4.531255 5.029755 1.073398 0.000000 11 H 4.135497 4.536298 4.531092 1.074663 1.824799 12 C 3.643046 3.668584 4.459349 1.315612 2.091161 13 H 3.984146 3.711909 4.880265 2.072422 2.415413 14 C 3.520623 3.788997 4.401779 2.506707 3.486646 15 H 3.817648 4.336559 4.518422 2.647158 3.716620 16 H 4.458151 4.616376 5.395885 3.237052 4.132108 11 12 13 14 15 11 H 0.000000 12 C 2.092279 0.000000 13 H 3.042274 1.077280 0.000000 14 C 2.767751 1.507625 2.194995 0.000000 15 H 2.466937 2.140612 3.070675 1.084627 0.000000 16 H 3.577730 2.130961 2.490239 1.086243 1.751930 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): 5.2858878 2.4192022 1.8809260 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 220.1069509117 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC.chk" B after Tr= 0.000041 -0.000036 0.000250 Rot= 1.000000 -0.000041 0.000036 -0.000253 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691214490 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=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= 4.34D-02 4.73D-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= 1.27D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 1.96D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065014 0.000037403 -0.000018037 2 1 -0.000018115 -0.000002391 -0.000017936 3 1 -0.000022369 0.000015608 0.000012083 4 6 0.000005101 0.000112391 -0.000361145 5 1 0.000178293 -0.000083492 -0.000134559 6 6 0.000251000 0.000206834 0.000392128 7 1 -0.000172700 0.000113534 0.000150723 8 1 0.000033369 0.000023723 0.000006393 9 6 -0.000123980 -0.000316915 0.000380202 10 1 -0.000030749 -0.000026064 0.000009793 11 1 0.000207196 -0.000142994 0.000052133 12 6 -0.000123530 -0.000009825 -0.000359034 13 1 -0.000208676 0.000109425 -0.000043856 14 6 0.000054275 -0.000027931 -0.000047223 15 1 0.000024260 -0.000017286 -0.000000325 16 1 0.000011639 0.000007980 -0.000021340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392128 RMS 0.000149410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000295 at pt 21 Maximum DWI gradient std dev = 0.258268891 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 13.65884 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.532034 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00902 0.20020 3 -0.02414 0.47459 4 -0.03669 0.74899 5 -0.04716 1.02336 6 -0.05604 1.29768 7 -0.06374 1.57197 8 -0.07063 1.84618 9 -0.07706 2.12033 10 -0.08333 2.39456 11 -0.08962 2.66897 12 -0.09594 2.94355 13 -0.10222 3.21822 14 -0.10832 3.49294 15 -0.11409 3.76768 16 -0.11938 4.04238 17 -0.12409 4.31701 18 -0.12819 4.59151 19 -0.13172 4.86589 20 -0.13478 5.14032 21 -0.13748 5.41493 22 -0.13988 5.68967 23 -0.14205 5.96448 24 -0.14399 6.23931 25 -0.14574 6.51415 26 -0.14731 6.78898 27 -0.14871 7.06382 28 -0.14997 7.33865 29 -0.15109 7.61348 30 -0.15210 7.88831 31 -0.15300 8.16315 32 -0.15381 8.43799 33 -0.15453 8.71283 34 -0.15518 8.98769 35 -0.15575 9.26255 36 -0.15626 9.53741 37 -0.15671 9.81227 38 -0.15710 10.08713 39 -0.15744 10.36197 40 -0.15773 10.63679 41 -0.15797 10.91158 42 -0.15818 11.18633 43 -0.15836 11.46102 44 -0.15851 11.73566 45 -0.15864 12.01028 46 -0.15875 12.28492 47 -0.15885 12.55961 48 -0.15894 12.83437 49 -0.15903 13.10917 50 -0.15911 13.38400 51 -0.15918 13.65884 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 52 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566126 0.518960 1.111551 2 1 0 0.541144 0.886623 2.133376 3 1 0 1.604651 0.347745 0.849699 4 6 0 -0.040894 1.549344 0.193527 5 1 0 -1.020223 1.897077 0.477297 6 6 0 0.522490 2.011686 -0.901768 7 1 0 1.494212 1.682740 -1.221845 8 1 0 0.034885 2.734802 -1.527489 9 6 0 -0.868409 -1.711529 -1.203894 10 1 0 -0.634594 -2.214517 -2.122870 11 1 0 -1.875717 -1.351549 -1.100720 12 6 0 0.030215 -1.540149 -0.258409 13 1 0 1.032510 -1.907961 -0.402111 14 6 0 -0.211410 -0.826685 1.047546 15 1 0 -1.270902 -0.637279 1.181778 16 1 0 0.116442 -1.457040 1.869184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086243 0.000000 3 H 1.084627 1.751931 0.000000 4 C 1.507625 2.130958 2.140611 0.000000 5 H 2.194991 2.490277 3.070679 1.077279 0.000000 6 C 2.506709 3.237007 2.647151 1.315611 2.072418 7 H 2.767755 3.577659 2.466922 2.092276 3.042269 8 H 3.486647 4.132069 3.716615 2.091160 2.415409 9 C 3.520548 4.458094 3.817575 3.642919 3.983904 10 H 4.401716 5.395836 4.518359 4.459240 4.880039 11 H 3.788871 4.616276 4.336438 3.668355 3.711547 12 C 2.530598 3.445418 2.696460 3.123183 3.668679 13 H 2.898040 3.805238 2.642458 3.668779 4.411959 14 C 1.555448 2.163513 2.171752 2.530600 2.897972 15 H 2.171749 2.551730 3.057671 2.696457 2.642365 16 H 2.163515 2.396439 2.551737 3.445420 3.805188 6 7 8 9 10 6 C 0.000000 7 H 1.074662 0.000000 8 H 1.073398 1.824798 0.000000 9 C 3.986002 4.135621 4.548682 0.000000 10 H 4.548706 4.531255 5.029755 1.073398 0.000000 11 H 4.135497 4.536298 4.531092 1.074663 1.824799 12 C 3.643046 3.668584 4.459349 1.315612 2.091161 13 H 3.984146 3.711909 4.880265 2.072422 2.415413 14 C 3.520623 3.788997 4.401779 2.506707 3.486646 15 H 3.817648 4.336559 4.518422 2.647158 3.716620 16 H 4.458151 4.616376 5.395885 3.237052 4.132108 11 12 13 14 15 11 H 0.000000 12 C 2.092279 0.000000 13 H 3.042274 1.077280 0.000000 14 C 2.767751 1.507625 2.194995 0.000000 15 H 2.466937 2.140612 3.070675 1.084627 0.000000 16 H 3.577730 2.130961 2.490239 1.086243 1.751930 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): 5.2858878 2.4192022 1.8809260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16869 -11.16860 -11.16809 -11.16784 -11.15402 Alpha occ. eigenvalues -- -11.15399 -1.09839 -1.04673 -0.97567 -0.86589 Alpha occ. eigenvalues -- -0.75554 -0.75467 -0.65071 -0.63539 -0.60169 Alpha occ. eigenvalues -- -0.58872 -0.55891 -0.51462 -0.50538 -0.47009 Alpha occ. eigenvalues -- -0.46746 -0.36035 -0.35603 Alpha virt. eigenvalues -- 0.18800 0.19690 0.28645 0.29369 0.30463 Alpha virt. eigenvalues -- 0.33055 0.33194 0.35020 0.36974 0.37704 Alpha virt. eigenvalues -- 0.38298 0.38628 0.43406 0.50778 0.52654 Alpha virt. eigenvalues -- 0.59617 0.61737 0.85686 0.88261 0.93361 Alpha virt. eigenvalues -- 0.93771 0.95569 1.02060 1.03374 1.05841 Alpha virt. eigenvalues -- 1.08494 1.09172 1.11523 1.12255 1.14962 Alpha virt. eigenvalues -- 1.19644 1.22297 1.28581 1.30653 1.34686 Alpha virt. eigenvalues -- 1.34903 1.36793 1.39956 1.40203 1.44320 Alpha virt. eigenvalues -- 1.46088 1.49259 1.62727 1.63188 1.67375 Alpha virt. eigenvalues -- 1.71107 1.78878 1.97694 2.15452 2.31449 Alpha virt. eigenvalues -- 2.48469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459808 0.387472 0.391244 0.271778 -0.041262 -0.079777 2 H 0.387472 0.505124 -0.023456 -0.047682 -0.000871 0.001454 3 H 0.391244 -0.023456 0.498666 -0.048927 0.002244 0.001640 4 C 0.271778 -0.047682 -0.048927 5.272198 0.398892 0.546357 5 H -0.041262 -0.000871 0.002244 0.398892 0.463322 -0.041012 6 C -0.079777 0.001454 0.001640 0.546357 -0.041012 5.184582 7 H -0.002062 0.000054 0.002286 -0.054367 0.002335 0.399675 8 H 0.002598 -0.000060 0.000047 -0.051235 -0.002179 0.396155 9 C 0.000652 -0.000044 0.000194 0.000943 -0.000005 0.000292 10 H -0.000070 0.000001 -0.000001 0.000011 0.000000 0.000022 11 H -0.000022 0.000000 0.000010 0.000170 0.000034 0.000027 12 C -0.092874 0.003887 -0.001928 -0.000444 0.000115 0.000943 13 H 0.000026 -0.000039 0.001774 0.000115 0.000007 -0.000005 14 C 0.243874 -0.044048 -0.041411 -0.092872 0.000026 0.000653 15 H -0.041412 -0.000559 0.002864 -0.001928 0.001774 0.000194 16 H -0.044047 -0.001712 -0.000559 0.003887 -0.000039 -0.000044 7 8 9 10 11 12 1 C -0.002062 0.002598 0.000652 -0.000070 -0.000022 -0.092874 2 H 0.000054 -0.000060 -0.000044 0.000001 0.000000 0.003887 3 H 0.002286 0.000047 0.000194 -0.000001 0.000010 -0.001928 4 C -0.054367 -0.051235 0.000943 0.000011 0.000170 -0.000444 5 H 0.002335 -0.002179 -0.000005 0.000000 0.000034 0.000115 6 C 0.399675 0.396155 0.000292 0.000022 0.000027 0.000943 7 H 0.470031 -0.021781 0.000027 0.000000 0.000002 0.000170 8 H -0.021781 0.468535 0.000022 0.000000 0.000000 0.000011 9 C 0.000027 0.000022 5.184584 0.396154 0.399675 0.546353 10 H 0.000000 0.000000 0.396154 0.468535 -0.021781 -0.051235 11 H 0.000002 0.000000 0.399675 -0.021781 0.470031 -0.054367 12 C 0.000170 0.000011 0.546353 -0.051235 -0.054367 5.272205 13 H 0.000034 0.000000 -0.041012 -0.002179 0.002335 0.398893 14 C -0.000022 -0.000070 -0.079779 0.002598 -0.002062 0.271778 15 H 0.000010 -0.000001 0.001640 0.000047 0.002286 -0.048926 16 H 0.000000 0.000001 0.001455 -0.000060 0.000054 -0.047681 13 14 15 16 1 C 0.000026 0.243874 -0.041412 -0.044047 2 H -0.000039 -0.044048 -0.000559 -0.001712 3 H 0.001774 -0.041411 0.002864 -0.000559 4 C 0.000115 -0.092872 -0.001928 0.003887 5 H 0.000007 0.000026 0.001774 -0.000039 6 C -0.000005 0.000653 0.000194 -0.000044 7 H 0.000034 -0.000022 0.000010 0.000000 8 H 0.000000 -0.000070 -0.000001 0.000001 9 C -0.041012 -0.079779 0.001640 0.001455 10 H -0.002179 0.002598 0.000047 -0.000060 11 H 0.002335 -0.002062 0.002286 0.000054 12 C 0.398893 0.271778 -0.048926 -0.047681 13 H 0.463320 -0.041261 0.002244 -0.000871 14 C -0.041261 5.459807 0.391245 0.387474 15 H 0.002244 0.391245 0.498667 -0.023456 16 H -0.000871 0.387474 -0.023456 0.505121 Mulliken charges: 1 1 C -0.455929 2 H 0.220478 3 H 0.215313 4 C -0.196893 5 H 0.216618 6 C -0.411155 7 H 0.203611 8 H 0.207958 9 C -0.411151 10 H 0.207958 11 H 0.203611 12 C -0.196899 13 H 0.216619 14 C -0.455931 15 H 0.215313 16 H 0.220477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020137 4 C 0.019724 6 C 0.000415 9 C 0.000418 12 C 0.019721 14 C -0.020141 APT charges: 1 1 C -0.913741 2 H 0.503399 3 H 0.379235 4 C -0.491638 5 H 0.448295 6 C -0.890755 7 H 0.368737 8 H 0.596477 9 C -0.890747 10 H 0.596479 11 H 0.368713 12 C -0.491657 13 H 0.448322 14 C -0.913759 15 H 0.379237 16 H 0.503404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031107 4 C -0.043343 6 C 0.074459 9 C 0.074445 12 C -0.043335 14 C -0.031118 Electronic spatial extent (au): = 705.5859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0535 Y= -0.0464 Z= 0.3256 Tot= 0.3332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1501 YY= -41.4822 ZZ= -37.7741 XY= -2.0357 XZ= -0.3988 YZ= -0.1887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6520 YY= -2.6801 ZZ= 1.0280 XY= -2.0357 XZ= -0.3988 YZ= -0.1887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7544 YYY= 2.4569 ZZZ= -0.2068 XYY= -0.4326 XXY= -0.3699 XXZ= -1.5323 XZZ= -0.0173 YZZ= -1.0414 YYZ= -5.5982 XYZ= -1.8777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.9179 YYYY= -603.2525 ZZZZ= -266.8780 XXXY= -57.0296 XXXZ= -21.0403 YYYX= -78.1519 YYYZ= -19.8123 ZZZX= -17.9228 ZZZY= -6.5504 XXYY= -118.7608 XXZZ= -67.8155 YYZZ= -125.7416 XXYZ= -3.3455 YYXZ= -7.2571 ZZXY= -17.0257 N-N= 2.201069509117D+02 E-N=-9.784998504333D+02 KE= 2.312784256920D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.194 -1.902 35.492 0.699 -2.625 55.605 This type of calculation cannot be archived. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 14:04:37 2014.