Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3244. 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=\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/sto-3g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/6=3,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/6=3,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.67704 0.10331 -1.03902 C -3.97423 -1.09833 -1.63058 C -3.63143 -2.30953 -1.03769 C -1.53719 -2.30889 -1.03725 C -1.19554 -1.09803 -1.63133 C -1.4923 0.10336 -1.03919 H -3.66979 0.17706 0.03264 H -4.14976 -1.10012 -2.69255 H -1.01926 -1.10038 -2.69316 H -1.50006 0.17633 0.03252 H -1.3016 1.02409 -1.55743 H -3.86805 1.02354 -1.55804 H -3.85319 -3.22416 -1.55614 H -3.6916 -2.38543 0.03329 H -1.47694 -2.38296 0.03385 H -1.31541 -3.22419 -1.55444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 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 -3.677037 0.103312 -1.039025 2 6 0 -3.974228 -1.098332 -1.630579 3 6 0 -3.631425 -2.309533 -1.037694 4 6 0 -1.537194 -2.308891 -1.037252 5 6 0 -1.195540 -1.098026 -1.631333 6 6 0 -1.492295 0.103360 -1.039194 7 1 0 -3.669788 0.177056 0.032645 8 1 0 -4.149758 -1.100116 -2.692551 9 1 0 -1.019256 -1.100379 -2.693158 10 1 0 -1.500056 0.176331 0.032517 11 1 0 -1.301597 1.024090 -1.557428 12 1 0 -3.868050 1.023541 -1.558043 13 1 0 -3.853193 -3.224160 -1.556137 14 1 0 -3.691604 -2.385433 0.033289 15 1 0 -1.476943 -2.382955 0.033849 16 1 0 -1.315405 -3.224194 -1.554445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371936 0.000000 3 C 2.413277 1.391415 0.000000 4 C 3.224540 2.785072 2.094231 0.000000 5 C 2.819906 2.778688 2.784545 1.391350 0.000000 6 C 2.184742 2.820247 3.224583 2.412670 1.371868 7 H 1.074228 2.117926 2.707438 3.445659 3.242924 8 H 2.099012 1.076382 2.114216 3.320639 3.139043 9 H 3.353927 3.140213 3.320549 2.114423 1.076362 10 H 2.427505 3.242249 3.444939 2.705940 2.117808 11 H 2.599863 3.413647 4.100154 3.381546 2.126050 12 H 1.073633 2.125766 3.381736 4.099905 3.413024 13 H 3.372018 2.130572 1.074480 2.543779 3.404295 14 H 2.709967 2.122489 1.075353 2.406948 3.264769 15 H 3.488982 3.264507 2.407361 1.075347 2.122041 16 H 4.112817 3.405059 2.543145 1.074457 2.130932 6 7 8 9 10 6 C 0.000000 7 H 2.428115 0.000000 8 H 3.353216 3.047660 0.000000 9 H 2.099607 4.010880 3.130502 0.000000 10 H 1.074219 2.169732 4.009517 3.048025 0.000000 11 H 1.073628 2.975588 3.729984 2.425483 1.812734 12 H 2.600029 1.812769 2.424126 3.730302 2.975742 13 H 4.112598 3.758475 2.427128 3.719471 4.429945 14 H 3.490168 2.562582 3.048302 4.028190 3.371279 15 H 2.708028 3.370791 4.027762 3.048121 2.559391 16 H 3.371853 4.430629 3.720289 2.427954 3.757142 11 12 13 14 15 11 H 0.000000 12 H 2.566453 0.000000 13 H 4.955631 4.247728 0.000000 14 H 4.457282 3.766241 1.804396 0.000000 15 H 3.764421 4.455977 2.980309 2.214663 0.000000 16 H 4.248308 4.955731 2.537789 2.978379 1.804564 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): 4.5351414 3.7596558 2.3808519 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8482123023 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.043286414 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180751. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.52D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 5.15D-04 7.35D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.17D-06 2.60D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.76D-09 1.28D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 9.87D-12 9.24D-07. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.52D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 253 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 -- -11.02750 -11.02699 -11.02215 -11.02165 -11.00892 Alpha occ. eigenvalues -- -11.00868 -1.04213 -0.98729 -0.89874 -0.83084 Alpha occ. eigenvalues -- -0.73635 -0.68627 -0.62460 -0.58639 -0.56958 Alpha occ. eigenvalues -- -0.51978 -0.49551 -0.48321 -0.46143 -0.43902 Alpha occ. eigenvalues -- -0.43815 -0.25534 -0.24277 Alpha virt. eigenvalues -- 0.26834 0.27350 0.48155 0.60541 0.64154 Alpha virt. eigenvalues -- 0.67927 0.68954 0.73709 0.75333 0.76985 Alpha virt. eigenvalues -- 0.78370 0.79298 0.83669 0.96662 0.97853 Alpha virt. eigenvalues -- 1.00558 1.01948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812333 0.529247 -0.031951 -0.007192 -0.008407 0.079146 2 C 0.529247 4.795110 0.489676 -0.010281 -0.020902 -0.008401 3 C -0.031951 0.489676 4.807594 0.132727 -0.010295 -0.007191 4 C -0.007192 -0.010281 0.132727 4.807515 0.489725 -0.032006 5 C -0.008407 -0.020902 -0.010295 0.489725 4.794870 0.529347 6 C 0.079146 -0.008401 -0.007191 -0.032006 0.529347 4.812231 7 H 0.393545 -0.025014 -0.003276 0.000163 -0.000400 -0.008324 8 H -0.028576 0.394428 -0.028149 0.000023 -0.000262 -0.000063 9 H -0.000063 -0.000261 0.000024 -0.028132 0.394439 -0.028525 10 H -0.008331 -0.000401 0.000163 -0.003295 -0.025017 0.393572 11 H -0.004397 -0.000115 0.000037 0.001646 -0.023772 0.393389 12 H 0.393387 -0.023788 0.001645 0.000037 -0.000116 -0.004398 13 H 0.001664 -0.023528 0.391431 -0.006558 -0.000038 0.000046 14 H -0.003109 -0.024539 0.390800 -0.009974 -0.000237 0.000171 15 H 0.000172 -0.000237 -0.009962 0.390830 -0.024569 -0.003133 16 H 0.000045 -0.000038 -0.006565 0.391444 -0.023502 0.001665 7 8 9 10 11 12 1 C 0.393545 -0.028576 -0.000063 -0.008331 -0.004397 0.393387 2 C -0.025014 0.394428 -0.000261 -0.000401 -0.000115 -0.023788 3 C -0.003276 -0.028149 0.000024 0.000163 0.000037 0.001645 4 C 0.000163 0.000023 -0.028132 -0.003295 0.001646 0.000037 5 C -0.000400 -0.000262 0.394439 -0.025017 -0.023772 -0.000116 6 C -0.008324 -0.000063 -0.028525 0.393572 0.393389 -0.004398 7 H 0.606760 0.002052 -0.000008 -0.004133 0.000123 -0.024523 8 H 0.002052 0.613936 -0.000123 -0.000008 0.000004 -0.004631 9 H -0.000008 -0.000123 0.613743 0.002049 -0.004613 0.000004 10 H -0.004133 -0.000008 0.002049 0.606730 -0.024525 0.000123 11 H 0.000123 0.000004 -0.004613 -0.024525 0.600462 -0.001225 12 H -0.024523 -0.004631 0.000004 0.000123 -0.001225 0.600517 13 H 0.000002 -0.004452 0.000002 -0.000004 -0.000001 -0.000045 14 H 0.000350 0.001989 -0.000009 -0.000093 -0.000003 -0.000002 15 H -0.000093 -0.000009 0.001989 0.000349 -0.000002 -0.000003 16 H -0.000004 0.000002 -0.004439 0.000003 -0.000045 -0.000001 13 14 15 16 1 C 0.001664 -0.003109 0.000172 0.000045 2 C -0.023528 -0.024539 -0.000237 -0.000038 3 C 0.391431 0.390800 -0.009962 -0.006565 4 C -0.006558 -0.009974 0.390830 0.391444 5 C -0.000038 -0.000237 -0.024569 -0.023502 6 C 0.000046 0.000171 -0.003133 0.001665 7 H 0.000002 0.000350 -0.000093 -0.000004 8 H -0.004452 0.001989 -0.000009 0.000002 9 H 0.000002 -0.000009 0.001989 -0.004439 10 H -0.000004 -0.000093 0.000349 0.000003 11 H -0.000001 -0.000003 -0.000002 -0.000045 12 H -0.000045 -0.000002 -0.000003 -0.000001 13 H 0.604134 -0.024095 0.000233 -0.001437 14 H -0.024095 0.609700 -0.003918 0.000231 15 H 0.000233 -0.003918 0.609684 -0.024084 16 H -0.001437 0.000231 -0.024084 0.604033 Mulliken charges: 1 1 C -0.117514 2 C -0.070956 3 C -0.116709 4 C -0.116673 5 C -0.070865 6 C -0.117525 7 H 0.062781 8 H 0.053839 9 H 0.053921 10 H 0.062818 11 H 0.063036 12 H 0.063018 13 H 0.062645 14 H 0.062736 15 H 0.062754 16 H 0.062693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008285 2 C -0.017117 3 C 0.008672 4 C 0.008774 5 C -0.016944 6 C 0.008330 APT charges: 1 1 C -0.856987 2 C -0.343952 3 C -0.869996 4 C -0.700364 5 C -0.517175 6 C -0.562909 7 H 0.086080 8 H 0.626889 9 H 0.506634 10 H 0.105815 11 H 0.329157 12 H 0.484333 13 H 0.814041 14 H 0.141283 15 H 0.118062 16 H 0.639090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.286574 2 C 0.282937 3 C 0.085328 4 C 0.056787 5 C -0.010541 6 C -0.127937 Electronic spatial extent (au): = 2121.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.0141 Z= 0.1918 Tot= 0.1923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4722 YY= -34.6210 ZZ= -35.0588 XY= -0.0399 XZ= -0.4987 YZ= -0.1775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4215 YY= 1.4297 ZZ= 0.9919 XY= -0.0399 XZ= -0.4987 YZ= -0.1775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 298.2753 YYY= 114.8123 ZZZ= 128.3514 XYY= 89.4881 XXY= 42.2375 XXZ= 47.3899 XZZ= 90.6203 YZZ= 38.5739 YYZ= 40.8293 XYZ= 0.4644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1908.4279 YYYY= -551.9937 ZZZZ= -400.2403 XXXY= -326.9609 XXXZ= -360.7825 YYYX= -296.7580 YYYZ= -134.9445 ZZZX= -331.7564 ZZZY= -141.1357 XXYY= -384.4858 XXZZ= -360.4308 YYZZ= -155.5619 XXYZ= -51.6815 YYXZ= -105.5376 ZZXY= -99.7101 N-N= 2.288482123023D+02 E-N=-9.935597343110D+02 KE= 2.286033007950D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.416 0.001 49.358 0.001 1.558 27.314 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 0.013138481 -0.010743753 -0.004060257 2 6 -0.009097699 0.019013568 -0.000248817 3 6 0.056438577 -0.008111494 0.004910958 4 6 -0.056586982 -0.008131819 0.004825183 5 6 0.009384198 0.018956208 -0.000133718 6 6 -0.013301889 -0.010671696 -0.004128454 7 1 -0.001549806 0.001250100 0.006318832 8 1 -0.001762903 -0.000154770 -0.006683833 9 1 0.001692245 -0.000096077 -0.006695132 10 1 0.001611160 0.001233151 0.006313473 11 1 0.003154111 0.006995445 -0.003408594 12 1 -0.003148747 0.007013715 -0.003381797 13 1 -0.004145032 -0.006918861 -0.003349675 14 1 -0.004654056 -0.001338681 0.006539631 15 1 0.004625555 -0.001383817 0.006536780 16 1 0.004202787 -0.006911218 -0.003354580 ------------------------------------------------------------------- Cartesian Forces: Max 0.056586982 RMS 0.013447832 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 0.2779 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111455 1.201269 0.184296 2 6 0 -1.389291 0.010625 -0.405800 3 6 0 -1.026806 -1.212151 0.189475 4 6 0 1.027410 -1.211520 0.189909 5 6 0 1.388749 0.010935 -0.406557 6 6 0 1.111351 1.201319 0.184121 7 1 0 -1.069193 1.275396 1.255150 8 1 0 -1.566710 0.003752 -1.467422 9 1 0 1.566947 0.003490 -1.468024 10 1 0 1.068566 1.274676 1.255003 11 1 0 1.281171 2.126160 -0.333419 12 1 0 -1.281594 2.125617 -0.334028 13 1 0 -1.271754 -2.121600 -0.329612 14 1 0 -1.122392 -1.287015 1.259194 15 1 0 1.123030 -1.284527 1.259746 16 1 0 1.272434 -2.121634 -0.327924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357586 0.000000 3 C 2.414910 1.407455 0.000000 4 C 3.224333 2.772896 2.054216 0.000000 5 C 2.831435 2.778040 2.772381 1.407385 0.000000 6 C 2.222806 2.831779 3.224374 2.414306 1.357522 7 H 1.074248 2.112075 2.706539 3.422753 3.225153 8 H 2.090329 1.076367 2.124905 3.309545 3.140099 9 H 3.367295 3.141292 3.309477 2.125110 1.076347 10 H 2.429876 3.224462 3.422024 2.705049 2.111952 11 H 2.616890 3.407652 4.092004 3.387974 2.119221 12 H 1.073324 2.118948 3.388166 4.091759 3.407032 13 H 3.366193 2.136820 1.075428 2.526718 3.410557 14 H 2.710550 2.127747 1.076587 2.402232 3.281040 15 H 3.511225 3.280735 2.402606 1.076581 2.127298 16 H 4.121527 3.411360 2.526137 1.075405 2.137186 6 7 8 9 10 6 C 0.000000 7 H 2.430507 0.000000 8 H 3.366567 3.045816 0.000000 9 H 2.090920 3.997832 3.133657 0.000000 10 H 1.074243 2.137760 3.996439 3.046174 0.000000 11 H 1.073320 2.961683 3.728405 2.423783 1.814747 12 H 2.617057 1.814794 2.422433 3.728747 2.961819 13 H 4.121274 3.753942 2.428730 3.724273 4.418460 14 H 3.512434 2.562966 3.049250 4.041740 3.370842 15 H 2.708604 3.370322 4.041264 3.049063 2.559787 16 H 3.366030 4.419181 3.725112 2.429551 3.752618 11 12 13 14 15 11 H 0.000000 12 H 2.562765 0.000000 13 H 4.955895 4.247230 0.000000 14 H 4.468030 3.769583 1.800873 0.000000 15 H 3.767754 4.466701 2.993617 2.245423 0.000000 16 H 4.247806 4.956030 2.544189 2.991776 1.801046 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): 4.5338235 3.7595645 2.3804007 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8471760894 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 4.884211 2.081184 2.315026 Rot= 1.000000 -0.000014 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.049355581 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180751. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.22D-02 9.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.98D-04 7.18D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.13D-06 2.47D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.80D-09 1.24D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 9.20D-12 7.69D-07. 26 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.19D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 251 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 -0.005433654 -0.012481169 -0.004571513 2 6 -0.008511773 0.024814545 -0.001224808 3 6 0.076461747 -0.012071867 0.007441304 4 6 -0.076613566 -0.012102054 0.007345641 5 6 0.008798270 0.024760769 -0.001113310 6 6 0.005270934 -0.012406691 -0.004644138 7 1 -0.000355665 0.000928860 0.005549808 8 1 -0.002020600 0.000063636 -0.006650928 9 1 0.001951516 0.000122446 -0.006661823 10 1 0.000416456 0.000912806 0.005542449 11 1 0.003180268 0.006896755 -0.003408000 12 1 -0.003174434 0.006915526 -0.003380640 13 1 -0.004242515 -0.006613897 -0.003167683 14 1 -0.005746603 -0.001544586 0.006059269 15 1 0.005715016 -0.001589800 0.006056981 16 1 0.004304601 -0.006605279 -0.003172609 ------------------------------------------------------------------- Cartesian Forces: Max 0.076613566 RMS 0.017377644 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 = 0.000045416 at pt -1 Maximum DWI gradient std dev = 0.020161209 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 -1.102299 1.201592 0.184451 2 6 0 -1.391009 0.010874 -0.406288 3 6 0 -1.024297 -1.212740 0.189702 4 6 0 1.024877 -1.212110 0.190125 5 6 0 1.390515 0.011175 -0.407024 6 6 0 1.102167 1.201652 0.184266 7 1 0 -1.077857 1.278290 1.261650 8 1 0 -1.568641 0.002874 -1.473921 9 1 0 1.568724 0.002720 -1.474542 10 1 0 1.077359 1.277552 1.261504 11 1 0 1.286331 2.131927 -0.335250 12 1 0 -1.286744 2.131414 -0.335799 13 1 0 -1.276628 -2.127975 -0.332183 14 1 0 -1.125531 -1.288242 1.264847 15 1 0 1.126126 -1.285856 1.265389 16 1 0 1.277396 -2.127982 -0.330517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360197 0.000000 3 C 2.415597 1.409579 0.000000 4 C 3.217277 2.772707 2.049174 0.000000 5 C 2.825077 2.781524 2.772249 1.409505 0.000000 6 C 2.204466 2.825355 3.217322 2.415006 1.360148 7 H 1.080203 2.118118 2.712410 3.430998 3.237733 8 H 2.098713 1.082339 2.131119 3.312336 3.145623 9 H 3.365102 3.146625 3.312221 2.131360 1.082324 10 H 2.432432 3.237104 3.430345 2.710908 2.117962 11 H 2.615562 3.416440 4.098948 3.395138 2.124522 12 H 1.081318 2.124272 3.395349 4.098700 3.415875 13 H 3.373918 2.143187 1.083370 2.531509 3.419827 14 H 2.714234 2.133277 1.082536 2.405219 3.288483 15 H 3.510229 3.288158 2.405570 1.082536 2.132875 16 H 4.124828 3.420648 2.531025 1.083354 2.143512 6 7 8 9 10 6 C 0.000000 7 H 2.432927 0.000000 8 H 3.364501 3.057924 0.000000 9 H 2.099227 4.014749 3.137365 0.000000 10 H 1.080193 2.155216 4.013561 3.058199 0.000000 11 H 1.081308 2.977947 3.739025 2.431307 1.822978 12 H 2.615687 1.822991 2.430118 3.739220 2.978160 13 H 4.124536 3.765960 2.435027 3.733748 4.436069 14 H 3.511390 2.566977 3.060093 4.053374 3.381720 15 H 2.712396 3.381183 4.052951 3.059990 2.563874 16 H 3.373747 4.436767 3.734682 2.435890 3.764599 11 12 13 14 15 11 H 0.000000 12 H 2.573075 0.000000 13 H 4.971472 4.259403 0.000000 14 H 4.480507 3.779167 1.810659 0.000000 15 H 3.777426 4.479227 3.005766 2.251658 0.000000 16 H 4.259921 4.971650 2.554024 3.004065 1.810794 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): 4.5217466 3.7668685 2.3826533 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5643721990 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000001 0.000008 0.000051 Rot= 1.000000 0.000005 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.050575650 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0066 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 -0.006954550 -0.005203429 -0.003327973 2 6 -0.007595533 0.021176449 -0.004467337 3 6 0.070572297 -0.015671131 0.007484851 4 6 -0.070698159 -0.015719802 0.007400160 5 6 0.007842009 0.021157954 -0.004361671 6 6 0.006820300 -0.005158516 -0.003391321 7 1 0.000311462 0.000260382 0.000385182 8 1 -0.001012928 0.000345623 -0.001177332 9 1 0.000954062 0.000387170 -0.001182573 10 1 -0.000259168 0.000260069 0.000380947 11 1 0.001251172 0.000831698 0.000004158 12 1 -0.001249136 0.000844668 0.000032521 13 1 -0.002097853 -0.000622506 0.000319486 14 1 -0.004648536 -0.001119478 0.000801230 15 1 0.004621068 -0.001161239 0.000793899 16 1 0.002143496 -0.000607913 0.000305772 ------------------------------------------------------------------- Cartesian Forces: Max 0.070698159 RMS 0.015728476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000173700 Magnitude of corrector gradient = 0.1095183134 Magnitude of analytic gradient = 0.1089700760 Magnitude of difference = 0.0010361986 Angle between gradients (degrees)= 0.4612 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015368 at pt 29 Maximum DWI gradient std dev = 0.013583642 at pt 15 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 = 0.25597 NET REACTION COORDINATE UP TO THIS POINT = 0.25597 # 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 -1.107847 1.199750 0.183077 2 6 0 -1.392941 0.018277 -0.407595 3 6 0 -0.997415 -1.218209 0.192258 4 6 0 0.997956 -1.217600 0.192650 5 6 0 1.392523 0.018578 -0.408296 6 6 0 1.107676 1.199822 0.182871 7 1 0 -1.071934 1.277863 1.260447 8 1 0 -1.572949 0.005062 -1.475857 9 1 0 1.572829 0.005035 -1.476490 10 1 0 1.071623 1.277154 1.260285 11 1 0 1.289528 2.133107 -0.334040 12 1 0 -1.289947 2.132639 -0.334482 13 1 0 -1.282577 -2.127528 -0.329247 14 1 0 -1.143980 -1.292728 1.265437 15 1 0 1.144470 -1.290491 1.265945 16 1 0 1.283505 -2.127481 -0.327650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351314 0.000000 3 C 2.420497 1.430092 0.000000 4 C 3.205945 2.757549 1.995371 0.000000 5 C 2.827850 2.785464 2.757192 1.430020 0.000000 6 C 2.215523 2.828035 3.205990 2.419931 1.351279 7 H 1.080795 2.114702 2.716055 3.413499 3.231725 8 H 2.096584 1.083403 2.147147 3.299754 3.151809 9 H 3.371577 3.152539 3.299576 2.147404 1.083389 10 H 2.432377 3.231202 3.412980 2.714603 2.114509 11 H 2.624114 3.416658 4.091261 3.404358 2.118337 12 H 1.082270 2.118131 3.404587 4.091024 3.416189 13 H 3.371021 2.150069 1.086345 2.510214 3.430478 14 H 2.717583 2.140035 1.085701 2.396749 3.309796 15 H 3.528007 3.309390 2.397018 1.085699 2.139691 16 H 4.129150 3.431331 2.509916 1.086340 2.150340 6 7 8 9 10 6 C 0.000000 7 H 2.432685 0.000000 8 H 3.371140 3.059150 0.000000 9 H 2.096989 4.013189 3.145778 0.000000 10 H 1.080786 2.143557 4.012288 3.059318 0.000000 11 H 1.082261 2.974951 3.745144 2.431901 1.822638 12 H 2.624195 1.822627 2.430929 3.745179 2.975256 13 H 4.128781 3.764065 2.438641 3.743973 4.434042 14 H 3.529123 2.571606 3.063163 4.072272 3.393113 15 H 2.715891 3.392480 4.071892 3.063141 2.568684 16 H 3.370830 4.434695 3.745057 2.439502 3.762708 11 12 13 14 15 11 H 0.000000 12 H 2.579475 0.000000 13 H 4.976822 4.260176 0.000000 14 H 4.496291 3.783409 1.805302 0.000000 15 H 3.781801 4.495061 3.022553 2.288451 0.000000 16 H 4.260597 4.977081 2.566083 3.021162 1.805389 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): 4.5102041 3.7869580 2.3882534 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5481190739 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000001 -0.000042 0.000065 Rot= 1.000000 -0.000030 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192223. 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) = -230.060077921 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0068 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.13D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.54D-04 6.89D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.27D-06 2.46D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 4.73D-09 1.39D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.17D-11 9.12D-07. 24 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.28D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 249 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 -0.023438709 -0.005018550 -0.004210134 2 6 -0.003195215 0.020113391 -0.003148217 3 6 0.078901596 -0.015367145 0.007782083 4 6 -0.078992105 -0.015437289 0.007688642 5 6 0.003378548 0.020119513 -0.003051752 6 6 0.023351016 -0.004986064 -0.004266705 7 1 0.002299684 -0.000374221 -0.000452442 8 1 -0.001134335 0.000683521 -0.000169536 9 1 0.001094963 0.000705157 -0.000172627 10 1 -0.002263392 -0.000362724 -0.000455836 11 1 0.000548732 0.000211766 0.000306857 12 1 -0.000554285 0.000219640 0.000329557 13 1 -0.000325658 0.000700847 0.000903357 14 1 -0.003595021 -0.000947199 -0.000984231 15 1 0.003572465 -0.000978078 -0.000988476 16 1 0.000351715 0.000717435 0.000889461 ------------------------------------------------------------------- Cartesian Forces: Max 0.078992105 RMS 0.017758800 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 = 0.000024544 at pt 14 Maximum DWI gradient std dev = 0.009415083 at pt 34 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 = 0.27642 NET REACTION COORDINATE UP TO THIS POINT = 0.53239 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117473 1.198135 0.181695 2 6 0 -1.393391 0.024598 -0.408484 3 6 0 -0.970956 -1.222918 0.194624 4 6 0 0.971472 -1.222332 0.194987 5 6 0 1.393025 0.024902 -0.409155 6 6 0 1.117279 1.198218 0.181473 7 1 0 -1.060923 1.275857 1.258144 8 1 0 -1.577795 0.007786 -1.476113 9 1 0 1.577545 0.007825 -1.476750 10 1 0 1.060730 1.275201 1.257967 11 1 0 1.291752 2.134102 -0.332916 12 1 0 -1.292202 2.133661 -0.333278 13 1 0 -1.281459 -2.125455 -0.326436 14 1 0 -1.156281 -1.296455 1.263032 15 1 0 1.156689 -1.294319 1.263519 16 1 0 1.282471 -2.125367 -0.324898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342248 0.000000 3 C 2.425517 1.448616 0.000000 4 C 3.197269 2.740727 1.942428 0.000000 5 C 2.833405 2.786416 2.740440 1.448547 0.000000 6 C 2.234752 2.833530 3.197311 2.424975 1.342218 7 H 1.080731 2.110410 2.717177 3.391442 3.219727 8 H 2.092165 1.083568 2.162001 3.287024 3.156654 9 H 3.380888 3.157204 3.286803 2.162248 1.083557 10 H 2.430817 3.219282 3.391024 2.715799 2.110205 11 H 2.635380 3.415510 4.082614 3.412758 2.113006 12 H 1.082097 2.112827 3.412990 4.082397 3.415123 13 H 3.366206 2.154528 1.087423 2.482581 3.432746 14 H 2.719149 2.143680 1.086852 2.381920 3.322823 15 H 3.543231 3.322355 2.382123 1.086852 2.143370 16 H 4.130621 3.433594 2.482387 1.087416 2.154757 6 7 8 9 10 6 C 0.000000 7 H 2.431010 0.000000 8 H 3.380553 3.057993 0.000000 9 H 2.092507 4.006129 3.155340 0.000000 10 H 1.080724 2.121653 4.005415 3.058107 0.000000 11 H 1.082089 2.967008 3.749989 2.431273 1.822634 12 H 2.635454 1.822619 2.430428 3.749954 2.967373 13 H 4.130220 3.758784 2.441371 3.748068 4.422742 14 H 3.544324 2.574083 3.062945 4.084281 3.395375 15 H 2.717557 3.394649 4.083927 3.062967 2.571317 16 H 3.365994 4.423329 3.749234 2.442199 3.757458 11 12 13 14 15 11 H 0.000000 12 H 2.583954 0.000000 13 H 4.976474 4.259135 0.000000 14 H 4.506510 3.785811 1.797030 0.000000 15 H 3.784299 4.505315 3.027096 2.312971 0.000000 16 H 4.259487 4.976778 2.563931 3.025909 1.797089 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): 4.5025772 3.8059135 2.3935043 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6549575416 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 0.000006 -0.000042 Rot= 1.000000 -0.000061 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192223. 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) = -230.070497581 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0069 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 4.85D-02 9.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 3.90D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.22D-06 2.29D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 4.91D-09 1.39D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.23D-11 8.66D-07. 23 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.17D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 248 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 -0.034474070 -0.003942325 -0.003646200 2 6 0.000425219 0.017412823 -0.002696608 3 6 0.083038013 -0.013581554 0.007292082 4 6 -0.083108845 -0.013652656 0.007204240 5 6 -0.000282180 0.017421637 -0.002612287 6 6 0.034414658 -0.003908442 -0.003697162 7 1 0.003193714 -0.000650123 -0.000891570 8 1 -0.001423971 0.000691912 0.000045336 9 1 0.001395548 0.000705336 0.000044597 10 1 -0.003167303 -0.000634477 -0.000893235 11 1 0.000797415 0.000272915 0.000315255 12 1 -0.000806427 0.000278807 0.000335007 13 1 0.000966038 0.000722544 0.000708303 14 1 -0.002602751 -0.000922181 -0.001098130 15 1 0.002583744 -0.000946589 -0.001102575 16 1 -0.000948803 0.000732374 0.000692948 ------------------------------------------------------------------- Cartesian Forces: Max 0.083108845 RMS 0.019028901 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 = 0.000023470 at pt 19 Maximum DWI gradient std dev = 0.006010816 at pt 47 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 = 0.27738 NET REACTION COORDINATE UP TO THIS POINT = 0.80977 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129389 1.197067 0.180609 2 6 0 -1.392780 0.029591 -0.409284 3 6 0 -0.944900 -1.226833 0.196738 4 6 0 0.945396 -1.226268 0.197075 5 6 0 1.392455 0.029897 -0.409931 6 6 0 1.129179 1.197161 0.180372 7 1 0 -1.048438 1.273349 1.255168 8 1 0 -1.583565 0.010045 -1.475788 9 1 0 1.583223 0.010125 -1.476425 10 1 0 1.048330 1.272753 1.254981 11 1 0 1.295874 2.135371 -0.331720 12 1 0 -1.296360 2.134948 -0.332011 13 1 0 -1.275737 -2.123166 -0.324358 14 1 0 -1.164169 -1.299880 1.259799 15 1 0 1.164513 -1.297826 1.260268 16 1 0 1.276801 -2.123050 -0.322877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334297 0.000000 3 C 2.430964 1.465080 0.000000 4 C 3.190229 2.722485 1.890296 0.000000 5 C 2.840902 2.785235 2.722250 1.465015 0.000000 6 C 2.258569 2.840985 3.190270 2.430446 1.334270 7 H 1.080300 2.106159 2.716966 3.367940 3.205726 8 H 2.087810 1.083611 2.176029 3.274536 3.161192 9 H 3.393060 3.161607 3.274285 2.176257 1.083602 10 H 2.429499 3.205347 3.367607 2.715671 2.105954 11 H 2.650433 3.416019 4.074893 3.420977 2.109139 12 H 1.081795 2.108980 3.421209 4.074700 3.415704 13 H 3.361600 2.157608 1.088305 2.451479 3.429614 14 H 2.720406 2.146065 1.087894 2.363275 3.330561 15 H 3.556986 3.330043 2.363421 1.087893 2.145780 16 H 4.131153 3.430451 2.451359 1.088300 2.157808 6 7 8 9 10 6 C 0.000000 7 H 2.429610 0.000000 8 H 3.392800 3.056210 0.000000 9 H 2.088105 3.997870 3.166787 0.000000 10 H 1.080295 2.096768 3.997300 3.056291 0.000000 11 H 1.081787 2.959238 3.757269 2.430965 1.822912 12 H 2.650513 1.822898 2.430211 3.757200 2.959645 13 H 4.130732 3.752717 2.443591 3.748578 4.407705 14 H 3.558065 2.575835 3.061901 4.092823 3.393173 15 H 2.718895 3.392362 4.092489 3.061951 2.573209 16 H 3.361377 4.408230 3.749798 2.444382 3.751442 11 12 13 14 15 11 H 0.000000 12 H 2.592234 0.000000 13 H 4.974774 4.258171 0.000000 14 H 4.515053 3.788058 1.788799 0.000000 15 H 3.786625 4.513889 3.024408 2.328683 0.000000 16 H 4.258474 4.975117 2.552538 3.023377 1.788841 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): 4.4961353 3.8232026 2.3981159 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8011689023 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= 40 RedAO= T EigKep= 1.80D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000001 -0.000107 Rot= 1.000000 -0.000072 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192226. 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) = -230.081320106 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0070 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180719. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 4.56D-02 8.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 3.31D-04 5.28D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.12D-06 2.00D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 4.84D-09 1.34D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.21D-11 7.80D-07. 25 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.31D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 250 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 -0.040849690 -0.002221696 -0.002648760 2 6 0.003448888 0.013592729 -0.002669960 3 6 0.081838750 -0.011341267 0.006580113 4 6 -0.081894881 -0.011410329 0.006499541 5 6 -0.003335313 0.013599213 -0.002594959 6 6 0.040809491 -0.002184973 -0.002694235 7 1 0.003349286 -0.000703288 -0.001039165 8 1 -0.001669462 0.000514153 0.000156223 9 1 0.001648134 0.000523712 0.000156081 10 1 -0.003329648 -0.000686506 -0.001040172 11 1 0.001500706 0.000353000 0.000355843 12 1 -0.001511070 0.000357389 0.000373830 13 1 0.002209521 0.000692569 0.000495416 14 1 -0.001414951 -0.000881554 -0.001203541 15 1 0.001399507 -0.000902222 -0.001207206 16 1 -0.002199267 0.000699068 0.000480952 ------------------------------------------------------------------- Cartesian Forces: Max 0.081894881 RMS 0.019131993 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 = 0.000020075 at pt 45 Maximum DWI gradient std dev = 0.005031675 at pt 47 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 = 0.27757 NET REACTION COORDINATE UP TO THIS POINT = 1.08734 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142993 1.196577 0.179861 2 6 0 -1.391280 0.033341 -0.410107 3 6 0 -0.919451 -1.230029 0.198621 4 6 0 0.919931 -1.229486 0.198934 5 6 0 1.390987 0.033649 -0.410731 6 6 0 1.142773 1.196683 0.179610 7 1 0 -1.036102 1.270865 1.251798 8 1 0 -1.590219 0.011447 -1.475097 9 1 0 1.589805 0.011559 -1.475732 10 1 0 1.036060 1.270333 1.251605 11 1 0 1.303232 2.136847 -0.330276 12 1 0 -1.303758 2.136438 -0.330501 13 1 0 -1.265531 -2.120981 -0.323013 14 1 0 -1.167649 -1.303193 1.256073 15 1 0 1.167940 -1.301211 1.256528 16 1 0 1.266624 -2.120848 -0.321585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327715 0.000000 3 C 2.436953 1.479620 0.000000 4 C 3.184620 2.703213 1.839383 0.000000 5 C 2.849958 2.782268 2.703020 1.479559 0.000000 6 C 2.285766 2.850010 3.184660 2.436458 1.327691 7 H 1.079812 2.102272 2.716112 3.344600 3.191469 8 H 2.084090 1.083633 2.189183 3.262384 3.165590 9 H 3.407851 3.165897 3.262111 2.189390 1.083625 10 H 2.429475 3.191146 3.344339 2.714902 2.102076 11 H 2.669900 3.419285 4.068895 3.429166 2.106565 12 H 1.081505 2.106423 3.429397 4.068727 3.419037 13 H 3.357691 2.159746 1.088884 2.417320 3.421581 14 H 2.721708 2.147671 1.088651 2.341147 3.333467 15 H 3.569114 3.332913 2.341247 1.088650 2.147406 16 H 4.130740 3.422400 2.417250 1.088881 2.159923 6 7 8 9 10 6 C 0.000000 7 H 2.429523 0.000000 8 H 3.407651 3.054364 0.000000 9 H 2.084350 3.990071 3.180024 0.000000 10 H 1.079808 2.072161 3.989616 3.054425 0.000000 11 H 1.081499 2.953873 3.768289 2.431264 1.823342 12 H 2.669994 1.823329 2.430586 3.768206 2.954310 13 H 4.130309 3.746637 2.445398 3.745589 4.390644 14 H 3.570183 2.577422 3.060414 4.098157 3.388125 15 H 2.720269 3.387241 4.097840 3.060487 2.574928 16 H 3.357461 4.391105 3.746842 2.446152 3.745423 11 12 13 14 15 11 H 0.000000 12 H 2.606990 0.000000 13 H 4.972695 4.257597 0.000000 14 H 4.522791 3.790357 1.780974 0.000000 15 H 3.788997 4.521658 3.014756 2.335590 0.000000 16 H 4.257861 4.973070 2.532156 3.013843 1.781006 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): 4.4901665 3.8384320 2.4019149 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9661269375 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000026 -0.000147 Rot= 1.000000 -0.000077 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192282. 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) = -230.091947873 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0070 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180795. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 4.30D-02 8.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 2.80D-04 4.55D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 9.99D-07 1.70D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 4.62D-09 1.33D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.13D-11 6.87D-07. 26 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.21D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 251 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 -0.043731051 -0.000454228 -0.001475116 2 6 0.005884035 0.009370058 -0.002666122 3 6 0.076225505 -0.008654617 0.005510135 4 6 -0.076270800 -0.008718689 0.005439706 5 6 -0.005793498 0.009373550 -0.002598940 6 6 0.043704491 -0.000415535 -0.001516113 7 1 0.003013918 -0.000613197 -0.001099205 8 1 -0.001815808 0.000220886 0.000240459 9 1 0.001799476 0.000228380 0.000240547 10 1 -0.002999148 -0.000596598 -0.001099662 11 1 0.002416997 0.000384387 0.000419756 12 1 -0.002427423 0.000387631 0.000436432 13 1 0.003189105 0.000586639 0.000276065 14 1 -0.000282473 -0.000835526 -0.001183858 15 1 0.000270576 -0.000853562 -0.001186889 16 1 -0.003183901 0.000590421 0.000262803 ------------------------------------------------------------------- Cartesian Forces: Max 0.076270800 RMS 0.018251369 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= -0.0039666189 Current lowest Hessian eigenvalue = 0.0009243427 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015881 at pt 45 Maximum DWI gradient std dev = 0.004247384 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27761 NET REACTION COORDINATE UP TO THIS POINT = 1.36495 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158025 1.196612 0.179456 2 6 0 -1.388962 0.035922 -0.410964 3 6 0 -0.894871 -1.232497 0.200236 4 6 0 0.895336 -1.231975 0.200527 5 6 0 1.388697 0.036230 -0.411567 6 6 0 1.157797 1.196731 0.179192 7 1 0 -1.024952 1.268783 1.248124 8 1 0 -1.597674 0.011643 -1.474062 9 1 0 1.597202 0.011782 -1.474695 10 1 0 1.024963 1.268315 1.247927 11 1 0 1.314920 2.138387 -0.328469 12 1 0 -1.315487 2.137990 -0.328630 13 1 0 -1.251397 -2.119072 -0.322395 14 1 0 -1.167118 -1.306500 1.252173 15 1 0 1.167367 -1.304586 1.252615 16 1 0 1.252504 -2.118929 -0.321018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322546 0.000000 3 C 2.443409 1.492172 0.000000 4 C 3.180372 2.683189 1.790207 0.000000 5 C 2.860347 2.777659 2.683030 1.492115 0.000000 6 C 2.315822 2.860375 3.180414 2.442939 1.322525 7 H 1.079337 2.098815 2.715031 3.322463 3.177966 8 H 2.081241 1.083664 2.201156 3.250528 3.169844 9 H 3.425100 3.170060 3.250238 2.201344 1.083657 10 H 2.431503 3.177695 3.322270 2.713908 2.098632 11 H 2.694511 3.426098 4.065165 3.437329 2.105092 12 H 1.081267 2.104962 3.437556 4.065022 3.425913 13 H 3.354747 2.161196 1.089160 2.380936 3.409307 14 H 2.723302 2.148799 1.089113 2.316297 3.332139 15 H 3.579820 3.331558 2.316360 1.089111 2.148553 16 H 4.129641 3.410105 2.380900 1.089158 2.161356 6 7 8 9 10 6 C 0.000000 7 H 2.431502 0.000000 8 H 3.424953 3.052656 0.000000 9 H 2.081471 3.983653 3.194876 0.000000 10 H 1.079334 2.049915 3.983299 3.052704 0.000000 11 H 1.081261 2.952433 3.783996 2.432276 1.823767 12 H 2.694622 1.823755 2.431665 3.783911 2.952891 13 H 4.129208 3.741039 2.446669 3.739365 4.372885 14 H 3.580878 2.579208 3.058634 4.100627 3.381555 15 H 2.721932 3.380609 4.100327 3.058726 2.576843 16 H 3.354516 4.373284 3.740636 2.447389 3.739891 11 12 13 14 15 11 H 0.000000 12 H 2.630407 0.000000 13 H 4.971115 4.257549 0.000000 14 H 4.530584 3.792817 1.773877 0.000000 15 H 3.791526 4.529484 2.999078 2.334486 0.000000 16 H 4.257780 4.971518 2.503902 2.998257 1.773901 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): 4.4846673 3.8509604 2.4047184 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1383370200 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000002 -0.000068 -0.000168 Rot= 1.000000 -0.000076 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192340. 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) = -230.101929644 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180875. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 4.07D-02 7.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 2.39D-04 3.93D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 8.79D-07 1.61D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 4.32D-09 1.28D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.04D-11 5.83D-07. 25 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.06D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 250 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 -0.044187319 0.000853995 -0.000422594 2 6 0.007652527 0.005552248 -0.002512242 3 6 0.067198217 -0.005883651 0.004240131 4 6 -0.067235095 -0.005940932 0.004181710 5 6 -0.007581056 0.005553235 -0.002451815 6 6 0.044170771 0.000893521 -0.000459896 7 1 0.002392580 -0.000424329 -0.001087065 8 1 -0.001843603 -0.000122059 0.000312836 9 1 0.001831077 -0.000115906 0.000313002 10 1 -0.002381442 -0.000408637 -0.001087166 11 1 0.003370415 0.000354501 0.000476101 12 1 -0.003380102 0.000356770 0.000491642 13 1 0.003769476 0.000450409 0.000075838 14 1 0.000615011 -0.000777708 -0.001065929 15 1 -0.000623540 -0.000793582 -0.001068476 16 1 -0.003767918 0.000452123 0.000063922 ------------------------------------------------------------------- Cartesian Forces: Max 0.067235095 RMS 0.016655044 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 = 0.000012408 at pt 45 Maximum DWI gradient std dev = 0.003720050 at pt 47 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 = 0.27761 NET REACTION COORDINATE UP TO THIS POINT = 1.64256 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174499 1.197045 0.179368 2 6 0 -1.385873 0.037468 -0.411828 3 6 0 -0.871574 -1.234223 0.201548 4 6 0 0.872028 -1.233721 0.201820 5 6 0 1.385632 0.037777 -0.412410 6 6 0 1.174266 1.197179 0.179091 7 1 0 -1.015746 1.267455 1.244222 8 1 0 -1.605795 0.010346 -1.472644 9 1 0 1.605274 0.010510 -1.473274 10 1 0 1.015801 1.267054 1.244021 11 1 0 1.331962 2.139779 -0.326270 12 1 0 -1.332570 2.139389 -0.326363 13 1 0 -1.234169 -2.117490 -0.322504 14 1 0 -1.163207 -1.309849 1.248347 15 1 0 1.163425 -1.308000 1.248778 16 1 0 1.235278 -2.117342 -0.321178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318640 0.000000 3 C 2.450167 1.502641 0.000000 4 C 3.177640 2.662818 1.743602 0.000000 5 C 2.871998 2.771505 2.662687 1.502588 0.000000 6 C 2.348765 2.872008 3.177685 2.449722 1.318621 7 H 1.078923 2.095797 2.714101 3.302449 3.165936 8 H 2.079282 1.083712 2.211549 3.239003 3.173875 9 H 3.444739 3.174013 3.238698 2.211719 1.083706 10 H 2.436350 3.165716 3.302320 2.713066 2.095629 11 H 2.725209 3.437100 4.064240 3.445420 2.104451 12 H 1.081093 2.104333 3.445644 4.064123 3.436975 13 H 3.352846 2.162137 1.089158 2.343508 3.393613 14 H 2.725319 2.149657 1.089292 2.289803 3.327279 15 H 3.589537 3.326683 2.289838 1.089290 2.149427 16 H 4.128284 3.394386 2.343495 1.089157 2.162283 6 7 8 9 10 6 C 0.000000 7 H 2.436308 0.000000 8 H 3.444640 3.051203 0.000000 9 H 2.079486 3.979251 3.211070 0.000000 10 H 1.078921 2.031547 3.978989 3.051241 0.000000 11 H 1.081088 2.956202 3.805138 2.433948 1.824121 12 H 2.725338 1.824112 2.433400 3.805057 2.956674 13 H 4.127855 3.736333 2.447164 3.730294 4.355629 14 H 3.590582 2.581522 3.056566 4.100617 3.374689 15 H 2.724018 3.373689 4.100336 3.056676 2.579287 16 H 3.352617 4.355966 3.731572 2.447852 3.735258 11 12 13 14 15 11 H 0.000000 12 H 2.664532 0.000000 13 H 4.970853 4.258018 0.000000 14 H 4.539297 3.795476 1.767736 0.000000 15 H 3.794254 4.538232 2.978701 2.326633 0.000000 16 H 4.258222 4.971281 2.469448 2.977950 1.767755 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): 4.4799395 3.8596058 2.4061813 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3056524823 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000002 -0.000119 -0.000172 Rot= 1.000000 -0.000067 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192340. 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) = -230.110954047 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180875. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.87D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 2.06D-04 3.43D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 7.69D-07 1.47D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.99D-09 1.19D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 9.49D-12 5.00D-07. 24 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 9.43D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 249 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 -0.043015372 0.001520472 0.000375969 2 6 0.008643259 0.002580853 -0.002197103 3 6 0.055728454 -0.003354455 0.002949172 4 6 -0.055758451 -0.003403816 0.002903654 5 6 -0.008588159 0.002580075 -0.002142778 6 6 0.043006307 0.001559809 0.000341771 7 1 0.001637721 -0.000176357 -0.001018694 8 1 -0.001756232 -0.000450304 0.000373911 9 1 0.001746744 -0.000445254 0.000374124 10 1 -0.001629347 -0.000161999 -0.001018646 11 1 0.004227710 0.000255192 0.000504492 12 1 -0.004236140 0.000256553 0.000518941 13 1 0.003873200 0.000328144 -0.000088177 14 1 0.001158957 -0.000701744 -0.000887903 15 1 -0.001164538 -0.000715654 -0.000890064 16 1 -0.003874115 0.000328482 -0.000098666 ------------------------------------------------------------------- Cartesian Forces: Max 0.055758451 RMS 0.014589513 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 = 0.000009851 at pt 33 Maximum DWI gradient std dev = 0.003501832 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27758 NET REACTION COORDINATE UP TO THIS POINT = 1.92014 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192622 1.197715 0.179564 2 6 0 -1.382093 0.038148 -0.412664 3 6 0 -0.850181 -1.235211 0.202532 4 6 0 0.850623 -1.234728 0.202787 5 6 0 1.381872 0.038456 -0.413223 6 6 0 1.192387 1.197866 0.179273 7 1 0 -1.009167 1.267253 1.240167 8 1 0 -1.614412 0.007355 -1.470795 9 1 0 1.613848 0.007542 -1.471421 10 1 0 1.009259 1.266922 1.239963 11 1 0 1.355433 2.140701 -0.323717 12 1 0 -1.356080 2.140317 -0.323740 13 1 0 -1.215107 -2.116154 -0.323338 14 1 0 -1.156884 -1.313223 1.244774 15 1 0 1.157078 -1.311440 1.245194 16 1 0 1.216207 -2.116008 -0.322062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315762 0.000000 3 C 2.457015 1.510906 0.000000 4 C 3.176818 2.642729 1.700805 0.000000 5 C 2.885012 2.763965 2.642621 1.510858 0.000000 6 C 2.385008 2.885010 3.176868 2.456598 1.315747 7 H 1.078596 2.093233 2.713723 3.285558 3.156059 8 H 2.078112 1.083772 2.219919 3.228009 3.177600 9 H 3.466776 3.177666 3.227692 2.220072 1.083767 10 H 2.444896 3.155888 3.285491 2.712776 2.093083 11 H 2.763168 3.452924 4.066750 3.453341 2.104316 12 H 1.080986 2.104210 3.453561 4.066657 3.452855 13 H 3.351887 2.162609 1.088931 2.306721 3.375607 14 H 2.727776 2.150354 1.089229 2.263180 3.319830 15 H 3.598961 3.319228 2.263194 1.089226 2.150140 16 H 4.127329 3.376353 2.306721 1.088931 2.162746 6 7 8 9 10 6 C 0.000000 7 H 2.444821 0.000000 8 H 3.466722 3.050079 0.000000 9 H 2.078291 3.977410 3.228260 0.000000 10 H 1.078595 2.018426 3.977231 3.050110 0.000000 11 H 1.080982 2.966475 3.832353 2.436056 1.824397 12 H 2.763316 1.824388 2.435569 3.832280 2.966954 13 H 4.126909 3.732882 2.446506 3.719027 4.340152 14 H 3.599991 2.584705 3.054107 4.098669 3.368879 15 H 2.726546 3.367834 4.098412 3.054235 2.582601 16 H 3.351666 4.340427 3.720304 2.447163 3.731885 11 12 13 14 15 11 H 0.000000 12 H 2.711512 0.000000 13 H 4.972775 4.258805 0.000000 14 H 4.549889 3.798270 1.762686 0.000000 15 H 3.797119 4.548862 2.955524 2.313963 0.000000 16 H 4.258985 4.973224 2.431314 2.954826 1.762702 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): 4.4764123 3.8624911 2.4057152 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4490402404 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000002 -0.000173 -0.000165 Rot= 1.000000 -0.000051 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192400. 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) = -230.118830461 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180959. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.70D-02 6.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.81D-04 3.09D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 6.73D-07 1.34D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.65D-09 1.15D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 8.65D-12 4.70D-07. 23 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 8.46D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 248 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 -0.040757751 0.001594805 0.000893757 2 6 0.008749068 0.000597842 -0.001791109 3 6 0.042855990 -0.001316199 0.001796976 4 6 -0.042880084 -0.001357067 0.001764236 5 6 -0.008708299 0.000596048 -0.001742537 6 6 0.040754302 0.001633080 0.000862242 7 1 0.000860409 0.000092370 -0.000907758 8 1 -0.001572515 -0.000705268 0.000414777 9 1 0.001565501 -0.000701297 0.000415061 10 1 -0.000854148 0.000105148 -0.000907748 11 1 0.004883742 0.000088033 0.000495378 12 1 -0.004890584 0.000088525 0.000508691 13 1 0.003504322 0.000249396 -0.000206229 14 1 0.001313603 -0.000601212 -0.000689343 15 1 -0.001316871 -0.000613250 -0.000691145 16 1 -0.003506685 0.000249046 -0.000215248 ------------------------------------------------------------------- Cartesian Forces: Max 0.042880084 RMS 0.012299284 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 = 0.000007758 at pt 33 Maximum DWI gradient std dev = 0.003608189 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27749 NET REACTION COORDINATE UP TO THIS POINT = 2.19762 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212687 1.198448 0.180015 2 6 0 -1.377813 0.038160 -0.413447 3 6 0 -0.831569 -1.235505 0.203183 4 6 0 0.832000 -1.235041 0.203425 5 6 0 1.377609 0.038467 -0.413983 6 6 0 1.212451 1.198618 0.179709 7 1 0 -1.005956 1.268581 1.236066 8 1 0 -1.623283 0.002638 -1.468514 9 1 0 1.622682 0.002845 -1.469135 10 1 0 1.006082 1.268322 1.235859 11 1 0 1.386333 2.140711 -0.320937 12 1 0 -1.387017 2.140328 -0.320884 13 1 0 -1.196025 -2.114869 -0.324878 14 1 0 -1.149503 -1.316505 1.241575 15 1 0 1.149683 -1.314789 1.241987 16 1 0 1.197108 -2.114726 -0.323652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313671 0.000000 3 C 2.463720 1.516851 0.000000 4 C 3.178547 2.623899 1.663569 0.000000 5 C 2.899659 2.755422 2.623808 1.516808 0.000000 6 C 2.425138 2.899649 3.178604 2.463332 1.313658 7 H 1.078378 2.091197 2.714352 3.273004 3.149163 8 H 2.077547 1.083829 2.225844 3.218019 3.180986 9 H 3.491201 3.180989 3.217687 2.225982 1.083824 10 H 2.458175 3.149041 3.273000 2.713494 2.091065 11 H 2.809576 3.474159 4.073405 3.460916 2.104320 12 H 1.080939 2.104225 3.461130 4.073335 3.474139 13 H 3.351606 2.162505 1.088557 2.272902 3.356842 14 H 2.730547 2.150893 1.088991 2.238470 3.311060 15 H 3.609008 3.310463 2.238473 1.088987 2.150695 16 H 4.127701 3.357558 2.272909 1.088558 2.162633 6 7 8 9 10 6 C 0.000000 7 H 2.458071 0.000000 8 H 3.491189 3.049337 0.000000 9 H 2.077703 3.978686 3.245966 0.000000 10 H 1.078378 2.012039 3.978587 3.049364 0.000000 11 H 1.080935 2.984614 3.866016 2.438173 1.824628 12 H 2.809741 1.824621 2.437744 3.865954 2.985091 13 H 4.127294 3.731006 2.444236 3.706636 4.327950 14 H 3.610018 2.589074 3.051096 4.095564 3.365696 15 H 2.729394 3.364613 4.095335 3.051241 2.587107 16 H 3.351396 4.328161 3.707903 2.444862 3.730090 11 12 13 14 15 11 H 0.000000 12 H 2.773350 0.000000 13 H 4.977805 4.259483 0.000000 14 H 4.563360 3.800972 1.758785 0.000000 15 H 3.799896 4.562373 2.932156 2.299187 0.000000 16 H 4.259642 4.978272 2.393133 2.931498 1.758798 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): 4.4745093 3.8569907 2.4024477 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5376613861 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000218 -0.000154 Rot= 1.000000 -0.000028 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192372. 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) = -230.125499911 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180921. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.54D-02 6.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.70D-04 3.07D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 5.93D-07 1.24D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.33D-09 1.21D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.90D-12 4.10D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 7.61D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 247 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 -0.037785552 0.001262822 0.001155899 2 6 0.007915113 -0.000444247 -0.001392327 3 6 0.029935073 0.000065836 0.000906518 4 6 -0.029953957 0.000033414 0.000885333 5 6 -0.007886830 -0.000446367 -0.001349356 6 6 0.037786239 0.001299276 0.001126788 7 1 0.000142828 0.000342200 -0.000766801 8 1 -0.001324180 -0.000841232 0.000422156 9 1 0.001319162 -0.000838372 0.000422568 10 1 -0.000138170 0.000353297 -0.000766992 11 1 0.005253078 -0.000131975 0.000451599 12 1 -0.005258158 -0.000132274 0.000463673 13 1 0.002766495 0.000218729 -0.000273616 14 1 0.001133358 -0.000474568 -0.000501425 15 1 -0.001135071 -0.000484813 -0.000502851 16 1 -0.002769428 0.000218275 -0.000281167 ------------------------------------------------------------------- Cartesian Forces: Max 0.037786239 RMS 0.010069476 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 = 0.000005600 at pt 33 Maximum DWI gradient std dev = 0.003927596 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27732 NET REACTION COORDINATE UP TO THIS POINT = 2.47494 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234810 1.199072 0.180688 2 6 0 -1.373452 0.037749 -0.414175 3 6 0 -0.816746 -1.235230 0.203531 4 6 0 0.817167 -1.234784 0.203763 5 6 0 1.373262 0.038055 -0.414687 6 6 0 1.234576 1.199264 0.180365 7 1 0 -1.006894 1.271765 1.232097 8 1 0 -1.632048 -0.003491 -1.465932 9 1 0 1.631416 -0.003267 -1.466546 10 1 0 1.007051 1.271580 1.231885 11 1 0 1.424941 2.139296 -0.318157 12 1 0 -1.425655 2.138912 -0.318022 13 1 0 -1.179221 -2.113399 -0.327016 14 1 0 -1.142721 -1.319442 1.238838 15 1 0 1.142891 -1.317794 1.239241 16 1 0 1.180284 -2.113259 -0.325840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312156 0.000000 3 C 2.470046 1.520513 0.000000 4 C 3.183520 2.607681 1.633913 0.000000 5 C 2.916243 2.746714 2.607602 1.520474 0.000000 6 C 2.469386 2.916231 3.183586 2.469690 1.312146 7 H 1.078282 2.089826 2.716455 3.266107 3.146281 8 H 2.077332 1.083866 2.229127 3.209769 3.184138 9 H 3.517705 3.184085 3.209422 2.229252 1.083862 10 H 2.477138 3.146211 3.266167 2.715687 2.089712 11 H 2.864812 3.500960 4.084697 3.467883 2.104092 12 H 1.080940 2.104009 3.468086 4.084646 3.500983 13 H 3.351614 2.161657 1.088140 2.244829 3.339403 14 H 2.733326 2.151198 1.088674 2.218041 3.302592 15 H 3.620582 3.302009 2.218037 1.088670 2.151017 16 H 4.130470 3.340091 2.244838 1.088141 2.161778 6 7 8 9 10 6 C 0.000000 7 H 2.477011 0.000000 8 H 3.517733 3.049008 0.000000 9 H 2.077469 3.983599 3.263464 0.000000 10 H 1.078282 2.013945 3.983574 3.049032 0.000000 11 H 1.080937 3.011597 3.905651 2.439674 1.824882 12 H 2.864988 1.824876 2.439300 3.905601 3.012064 13 H 4.130083 3.730934 2.440060 3.694708 4.320653 14 H 3.621571 2.594773 3.047449 4.092340 3.366743 15 H 2.732252 3.365627 4.092144 3.047608 2.592945 16 H 3.351417 4.320799 3.695963 2.440654 3.730101 11 12 13 14 15 11 H 0.000000 12 H 2.850596 0.000000 13 H 4.986698 4.259455 0.000000 14 H 4.580391 3.803166 1.756018 0.000000 15 H 3.802172 4.579444 2.911762 2.285613 0.000000 16 H 4.259594 4.987177 2.359506 2.911136 1.756030 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): 4.4744571 3.8403103 2.3953963 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5304301040 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000237 -0.000141 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192319. 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) = -230.131058218 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180842. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.41D-02 5.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.61D-04 3.05D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 5.28D-07 1.32D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.02D-09 1.20D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.22D-12 4.48D-07. 23 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 6.88D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 248 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 -0.034403503 0.000767644 0.001208638 2 6 0.006244161 -0.000730638 -0.001078924 3 6 0.018690799 0.000753863 0.000339174 4 6 -0.018705184 0.000729103 0.000327249 5 6 -0.006226302 -0.000732484 -0.001041463 6 6 0.034407069 0.000801639 0.001181769 7 1 -0.000451411 0.000532119 -0.000609949 8 1 -0.001056010 -0.000840373 0.000385887 9 1 0.001052534 -0.000838587 0.000386497 10 1 0.000454887 0.000541580 -0.000610461 11 1 0.005282087 -0.000369873 0.000388030 12 1 -0.005285402 -0.000370779 0.000398737 13 1 0.001873627 0.000215085 -0.000289052 14 1 0.000764107 -0.000332315 -0.000344936 15 1 -0.000764995 -0.000340891 -0.000345976 16 1 -0.001876463 0.000214907 -0.000295218 ------------------------------------------------------------------- Cartesian Forces: Max 0.034407069 RMS 0.008195750 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 = 0.000003246 at pt 33 Maximum DWI gradient std dev = 0.004184185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27715 NET REACTION COORDINATE UP TO THIS POINT = 2.75210 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258631 1.199458 0.181525 2 6 0 -1.369673 0.037194 -0.414867 3 6 0 -0.806251 -1.234611 0.203653 4 6 0 0.806662 -1.234180 0.203878 5 6 0 1.369493 0.037499 -0.415354 6 6 0 1.258400 1.199674 0.181183 7 1 0 -1.012452 1.276796 1.228505 8 1 0 -1.640276 -0.010266 -1.463349 9 1 0 1.639617 -0.010031 -1.463954 10 1 0 1.012635 1.276687 1.228286 11 1 0 1.469845 2.136118 -0.315653 12 1 0 -1.470582 2.135726 -0.315433 13 1 0 -1.166648 -2.111633 -0.329470 14 1 0 -1.137915 -1.321713 1.236602 15 1 0 1.138079 -1.320133 1.236999 16 1 0 1.167689 -2.111493 -0.328343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311057 0.000000 3 C 2.475849 1.522333 0.000000 4 C 3.191948 2.595317 1.612913 0.000000 5 C 2.934869 2.739166 2.595245 1.522299 0.000000 6 C 2.517032 2.934860 3.192026 2.475526 1.311049 7 H 1.078310 2.089233 2.720295 3.265584 3.148300 8 H 2.077184 1.083879 2.230138 3.203923 3.187364 9 H 3.545463 3.187262 3.203557 2.230251 1.083876 10 H 2.502064 3.148283 3.265706 2.719613 2.089136 11 H 2.927302 3.532447 4.100256 3.473993 2.103381 12 H 1.080966 2.103308 3.474184 4.100219 3.532502 13 H 3.351552 2.160085 1.087784 2.224486 3.325381 14 H 2.735702 2.151207 1.088380 2.203533 3.295984 15 H 3.634087 3.295424 2.203528 1.088377 2.151043 16 H 4.136350 3.326041 2.224495 1.087785 2.160200 6 7 8 9 10 6 C 0.000000 7 H 2.501919 0.000000 8 H 3.545527 3.049061 0.000000 9 H 2.077303 3.992334 3.279894 0.000000 10 H 1.078311 2.025087 3.992378 3.049082 0.000000 11 H 1.080963 3.047073 3.949306 2.439953 1.825214 12 H 2.927484 1.825209 2.439628 3.949267 3.047521 13 H 4.135986 3.732629 2.434286 3.684958 4.319328 14 H 3.635055 2.601549 3.043353 4.090012 3.372924 15 H 2.734712 3.371780 4.089852 3.043526 2.599863 16 H 3.351369 4.319409 3.686199 2.434845 3.731876 11 12 13 14 15 11 H 0.000000 12 H 2.940427 0.000000 13 H 4.999467 4.258243 0.000000 14 H 4.600706 3.804388 1.754247 0.000000 15 H 3.803480 4.599795 2.896907 2.275995 0.000000 16 H 4.258363 4.999951 2.334338 2.896310 1.754258 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): 4.4760692 3.8111942 2.3840451 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3944885229 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000222 -0.000130 Rot= 1.000000 0.000032 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192319. 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) = -230.135723438 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180842. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.29D-02 5.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.53D-04 3.01D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.77D-07 1.37D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.72D-09 1.15D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 6.59D-12 4.38D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 6.29D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 247 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 -0.030909321 0.000314358 0.001118569 2 6 0.004098298 -0.000571393 -0.000867728 3 6 0.010542794 0.000911493 0.000057657 4 6 -0.010553654 0.000893036 0.000052091 5 6 -0.004088381 -0.000572535 -0.000835602 6 6 0.030914691 0.000345471 0.001093860 7 1 -0.000882137 0.000631314 -0.000456146 8 1 -0.000816664 -0.000732126 0.000310630 9 1 0.000814304 -0.000731231 0.000311480 10 1 0.000884772 0.000639321 -0.000457027 11 1 0.004990142 -0.000569750 0.000322429 12 1 -0.004991884 -0.000570954 0.000331677 13 1 0.001086105 0.000207798 -0.000258766 14 1 0.000395953 -0.000197863 -0.000229359 15 1 -0.000396533 -0.000204945 -0.000230052 16 1 -0.001088485 0.000208007 -0.000263714 ------------------------------------------------------------------- Cartesian Forces: Max 0.030914691 RMS 0.006820166 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 = 0.000001270 at pt 33 Maximum DWI gradient std dev = 0.004364880 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27719 NET REACTION COORDINATE UP TO THIS POINT = 3.02929 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283471 1.199562 0.182451 2 6 0 -1.367105 0.036717 -0.415545 3 6 0 -0.799553 -1.233866 0.203642 4 6 0 0.799956 -1.233449 0.203864 5 6 0 1.366932 0.037021 -0.416007 6 6 0 1.283245 1.199803 0.182089 7 1 0 -1.022440 1.283183 1.225489 8 1 0 -1.647720 -0.016807 -1.461105 9 1 0 1.647040 -0.016567 -1.461697 10 1 0 1.022648 1.283149 1.225259 11 1 0 1.518222 2.131255 -0.313597 12 1 0 -1.518972 2.130854 -0.313292 13 1 0 -1.158656 -2.109684 -0.331840 14 1 0 -1.135389 -1.323136 1.234836 15 1 0 1.135549 -1.321621 1.235228 16 1 0 1.159675 -2.109541 -0.330757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310268 0.000000 3 C 2.481168 1.523118 0.000000 4 C 3.203228 2.587111 1.599509 0.000000 5 C 2.955383 2.734037 2.587040 1.523087 0.000000 6 C 2.566717 2.955384 3.203319 2.480878 1.310262 7 H 1.078452 2.089370 2.725690 3.270823 3.155397 8 H 2.076898 1.083884 2.229798 3.200540 3.191120 9 H 3.573526 3.190979 3.200154 2.229898 1.083882 10 H 2.532315 3.155432 3.271006 2.725088 2.089288 11 H 2.993927 3.566875 4.118695 3.479210 2.102188 12 H 1.080984 2.102125 3.479385 4.118666 3.566949 13 H 3.351295 2.158123 1.087545 2.211544 3.315723 14 H 2.737416 2.150965 1.088172 2.194655 3.291948 15 H 3.649159 3.291415 2.194650 1.088168 2.150820 16 H 4.145179 3.316358 2.211553 1.087546 2.158229 6 7 8 9 10 6 C 0.000000 7 H 2.532157 0.000000 8 H 3.573623 3.049383 0.000000 9 H 2.077002 4.004553 3.294760 0.000000 10 H 1.078453 2.045088 4.004660 3.049404 0.000000 11 H 1.080982 3.089171 3.994262 2.438826 1.825638 12 H 2.994107 1.825633 2.438544 3.994231 3.089591 13 H 4.144841 3.735690 2.427871 3.678267 4.323651 14 H 3.650108 2.608783 3.039256 4.089050 3.383776 15 H 2.736511 3.382605 4.088928 3.039440 2.607235 16 H 3.351125 4.323669 3.679495 2.428392 3.735012 11 12 13 14 15 11 H 0.000000 12 H 3.037194 0.000000 13 H 5.015134 4.255859 0.000000 14 H 4.622999 3.804456 1.753189 0.000000 15 H 3.803636 4.622118 2.887927 2.270939 0.000000 16 H 4.255961 5.015616 2.318331 2.887358 1.753200 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): 4.4788639 3.7711355 2.3688063 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1288893230 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000185 -0.000116 Rot= 1.000000 0.000058 -0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192235. 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) = -230.139721630 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180728. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.19D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.47D-04 2.94D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.37D-07 1.41D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.45D-09 1.10D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 6.03D-12 4.16D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 247 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 -0.027532990 -0.000023893 0.000964889 2 6 0.001972545 -0.000293473 -0.000719443 3 6 0.005623689 0.000847076 -0.000055366 4 6 -0.005632185 0.000833517 -0.000057188 5 6 -0.001967978 -0.000293702 -0.000692345 6 6 0.027539346 0.000004156 0.000942318 7 1 -0.001148514 0.000638100 -0.000324496 8 1 -0.000634096 -0.000582169 0.000220221 9 1 0.000632517 -0.000581878 0.000221274 10 1 0.001150551 0.000644901 -0.000325694 11 1 0.004483215 -0.000684091 0.000263332 12 1 -0.004483731 -0.000685275 0.000271127 13 1 0.000556156 0.000183478 -0.000200630 14 1 0.000152057 -0.000092482 -0.000151513 15 1 -0.000152568 -0.000098243 -0.000151936 16 1 -0.000558014 0.000183979 -0.000204550 ------------------------------------------------------------------- Cartesian Forces: Max 0.027539346 RMS 0.005844190 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 = 0.000000227 at pt 22 Maximum DWI gradient std dev = 0.004831405 at pt 36 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 = 0.27743 NET REACTION COORDINATE UP TO THIS POINT = 3.30672 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308808 1.199387 0.183402 2 6 0 -1.366065 0.036393 -0.416215 3 6 0 -0.795458 -1.233070 0.203559 4 6 0 0.795853 -1.232664 0.203781 5 6 0 1.365895 0.036697 -0.416654 6 6 0 1.308588 1.199655 0.183019 7 1 0 -1.036226 1.290197 1.223113 8 1 0 -1.654439 -0.022637 -1.459384 9 1 0 1.653743 -0.022396 -1.459962 10 1 0 1.036454 1.290237 1.222869 11 1 0 1.567447 2.125118 -0.311986 12 1 0 -1.568199 2.124705 -0.311600 13 1 0 -1.154103 -2.107755 -0.333812 14 1 0 -1.134470 -1.323746 1.233460 15 1 0 1.134624 -1.322291 1.233849 16 1 0 1.155104 -2.107606 -0.332771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309724 0.000000 3 C 2.486118 1.523564 0.000000 4 C 3.216347 2.582401 1.591311 0.000000 5 C 2.977574 2.731960 2.582328 1.523537 0.000000 6 C 2.617396 2.977588 3.216455 2.485861 1.309718 7 H 1.078678 2.090028 2.732094 3.280303 3.167062 8 H 2.076428 1.083902 2.228985 3.199096 3.195813 9 H 3.601404 3.195639 3.198690 2.229072 1.083901 10 H 2.566905 3.167147 3.280544 2.731567 2.089958 11 H 3.061900 3.602656 4.138422 3.483687 2.100733 12 H 1.080983 2.100679 3.483845 4.138393 3.602738 13 H 3.350916 2.156175 1.087414 2.203888 3.309974 14 H 2.738470 2.150591 1.088047 2.189676 3.290213 15 H 3.665059 3.289707 2.189674 1.088043 2.150463 16 H 4.156140 3.310587 2.203896 1.087415 2.156271 6 7 8 9 10 6 C 0.000000 7 H 2.566739 0.000000 8 H 3.601529 3.049838 0.000000 9 H 2.076518 4.019668 3.308182 0.000000 10 H 1.078680 2.072680 4.019829 3.049858 0.000000 11 H 1.080981 3.135720 4.038555 2.436619 1.826133 12 H 3.062070 1.826129 2.436375 4.038526 3.136105 13 H 4.155830 3.739518 2.421769 3.674362 4.332222 14 H 3.665994 2.615810 3.035565 4.089274 3.397930 15 H 2.737648 3.396733 4.089189 3.035758 2.614394 16 H 3.350757 4.332179 3.675579 2.422251 3.738908 11 12 13 14 15 11 H 0.000000 12 H 3.135647 0.000000 13 H 5.032349 4.252728 0.000000 14 H 4.645796 3.803571 1.752541 0.000000 15 H 3.802837 4.644938 2.883190 2.269094 0.000000 16 H 4.252812 5.032821 2.309208 2.882649 1.752552 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): 4.4825547 3.7231095 2.3506673 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7607605536 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000150 -0.000097 Rot= 1.000000 0.000075 -0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192205. 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) = -230.143201958 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.10D-02 5.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.41D-04 2.83D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.05D-07 1.43D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.20D-09 1.05D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.55D-12 3.84D-07. 21 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 5.45D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 246 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 -0.024373574 -0.000281144 0.000803602 2 6 0.000210245 -0.000081677 -0.000594730 3 6 0.003009999 0.000802601 -0.000103862 4 6 -0.003017171 0.000792883 -0.000103710 5 6 -0.000208842 -0.000080978 -0.000572284 6 6 0.024380370 -0.000256183 0.000783187 7 1 -0.001282003 0.000577712 -0.000222547 8 1 -0.000505757 -0.000445485 0.000139906 9 1 0.000504744 -0.000445527 0.000141061 10 1 0.001283597 0.000583524 -0.000223955 11 1 0.003890251 -0.000710217 0.000212562 12 1 -0.003889921 -0.000711189 0.000219008 13 1 0.000269030 0.000150404 -0.000136923 14 1 0.000038879 -0.000020596 -0.000100557 15 1 -0.000039392 -0.000025168 -0.000100791 16 1 -0.000270456 0.000151041 -0.000139966 ------------------------------------------------------------------- Cartesian Forces: Max 0.024380370 RMS 0.005096469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 72 Maximum DWI gradient std dev = 0.005352383 at pt 36 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 = 0.27764 NET REACTION COORDINATE UP TO THIS POINT = 3.58436 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334382 1.198932 0.184342 2 6 0 -1.366577 0.036190 -0.416870 3 6 0 -0.792896 -1.232154 0.203426 4 6 0 0.793284 -1.231757 0.203649 5 6 0 1.366407 0.036496 -0.417286 6 6 0 1.334170 1.199225 0.183937 7 1 0 -1.053138 1.297176 1.221355 8 1 0 -1.660637 -0.027722 -1.458203 9 1 0 1.659930 -0.027483 -1.458765 10 1 0 1.053385 1.297287 1.221094 11 1 0 1.615911 2.118154 -0.310726 12 1 0 -1.616656 2.117730 -0.310262 13 1 0 -1.151552 -2.105956 -0.335259 14 1 0 -1.134291 -1.323668 1.232393 15 1 0 1.134438 -1.322266 1.232780 16 1 0 1.152537 -2.105799 -0.334254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309374 0.000000 3 C 2.490732 1.524000 0.000000 4 C 3.230415 2.580259 1.586180 0.000000 5 C 3.001246 2.732984 2.580184 1.523974 0.000000 6 C 2.668553 3.001276 3.230541 2.490506 1.309369 7 H 1.078957 2.090959 2.738871 3.292492 3.182555 8 H 2.075832 1.083942 2.228148 3.198934 3.201660 9 H 3.629022 3.201460 3.198511 2.228222 1.083941 10 H 2.604988 3.182689 3.292791 2.738414 2.090900 11 H 3.129583 3.638829 4.158277 3.487578 2.099263 12 H 1.080973 2.099217 3.487718 4.158242 3.638909 13 H 3.350477 2.154458 1.087358 2.199326 3.307106 14 H 2.738970 2.150172 1.087978 2.186849 3.290134 15 H 3.681132 3.289655 2.186849 1.087975 2.150061 16 H 4.168327 3.307700 2.199333 1.087359 2.154545 6 7 8 9 10 6 C 0.000000 7 H 2.604817 0.000000 8 H 3.629173 3.050319 0.000000 9 H 2.075910 4.037141 3.320567 0.000000 10 H 1.078958 2.106523 4.037350 3.050337 0.000000 11 H 1.080971 3.185137 4.081330 2.433863 1.826672 12 H 3.129738 1.826668 2.433654 4.081301 3.185482 13 H 4.168046 3.743533 2.416449 3.672431 4.343506 14 H 3.682058 2.622123 3.032461 4.090245 3.414009 15 H 2.738226 3.412784 4.090193 3.032659 2.620832 16 H 3.350328 4.343404 3.673637 2.416893 3.742984 11 12 13 14 15 11 H 0.000000 12 H 3.232567 0.000000 13 H 5.050006 4.249291 0.000000 14 H 4.668079 3.802062 1.752086 0.000000 15 H 3.801409 4.667234 2.880741 2.268730 0.000000 16 H 4.249358 5.050465 2.304089 2.880224 1.752097 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): 4.4872815 3.6698395 2.3306210 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3242910717 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000132 -0.000074 Rot= 1.000000 0.000085 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192205. 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) = -230.146245977 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 3.03D-02 5.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.36D-04 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.80D-07 1.44D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.98D-09 1.00D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.16D-12 3.79D-07. 21 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 5.16D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 246 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 -0.021448124 -0.000500431 0.000659018 2 6 -0.001078171 0.000029454 -0.000485955 3 6 0.001691516 0.000852754 -0.000130158 4 6 -0.001698067 0.000846170 -0.000128994 5 6 0.001077945 0.000030970 -0.000467778 6 6 0.021455015 -0.000478503 0.000640765 7 1 -0.001321052 0.000481522 -0.000146407 8 1 -0.000414915 -0.000341796 0.000079495 9 1 0.000414335 -0.000341990 0.000080645 10 1 0.001322302 0.000486490 -0.000147917 11 1 0.003303073 -0.000677377 0.000170960 12 1 -0.003302222 -0.000678078 0.000176210 13 1 0.000136357 0.000120743 -0.000082293 14 1 0.000005719 0.000026082 -0.000066463 15 1 -0.000006253 0.000022596 -0.000066562 16 1 -0.000137457 0.000121394 -0.000084567 ------------------------------------------------------------------- Cartesian Forces: Max 0.021455015 RMS 0.004470149 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 = 0.000000447 at pt 70 Maximum DWI gradient std dev = 0.005644482 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 = 0.27773 NET REACTION COORDINATE UP TO THIS POINT = 3.86210 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360069 1.198166 0.185257 2 6 0 -1.368516 0.036048 -0.417513 3 6 0 -0.791195 -1.230993 0.203253 4 6 0 0.791574 -1.230603 0.203477 5 6 0 1.368345 0.036356 -0.417908 6 6 0 1.359866 1.198486 0.184830 7 1 0 -1.072631 1.303622 1.220175 8 1 0 -1.666482 -0.032221 -1.457517 9 1 0 1.665769 -0.031985 -1.458061 10 1 0 1.072895 1.303803 1.219893 11 1 0 1.662837 2.110697 -0.309699 12 1 0 -1.663567 2.110263 -0.309162 13 1 0 -1.149964 -2.104274 -0.336175 14 1 0 -1.134271 -1.322992 1.231577 15 1 0 1.134410 -1.321635 1.231963 16 1 0 1.150934 -2.104107 -0.335198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309167 0.000000 3 C 2.494945 1.524481 0.000000 4 C 3.244814 2.579927 1.582769 0.000000 5 C 3.026195 2.736862 2.579850 1.524457 0.000000 6 C 2.719935 3.026243 3.244960 2.494749 1.309164 7 H 1.079258 2.091964 2.745471 3.306242 3.201194 8 H 2.075197 1.083998 2.227406 3.199541 3.208686 9 H 3.656428 3.208467 3.199102 2.227467 1.083997 10 H 2.645930 3.201373 3.306596 2.745079 2.091914 11 H 3.196194 3.674900 4.177593 3.490950 2.097933 12 H 1.080963 2.097894 3.491073 4.177547 3.674971 13 H 3.349947 2.152989 1.087344 2.196383 3.306185 14 H 2.738979 2.149734 1.087941 2.185041 3.291157 15 H 3.696947 3.290701 2.185043 1.087937 2.149638 16 H 4.181031 3.306762 2.196389 1.087346 2.153066 6 7 8 9 10 6 C 0.000000 7 H 2.645758 0.000000 8 H 3.656600 3.050765 0.000000 9 H 2.075266 4.056555 3.332252 0.000000 10 H 1.079259 2.145526 4.056805 3.050782 0.000000 11 H 1.080962 3.236459 4.122372 2.431015 1.827227 12 H 3.196328 1.827224 2.430836 4.122339 3.236759 13 H 4.180779 3.747260 2.411971 3.671698 4.356310 14 H 3.697871 2.627362 3.029944 4.091586 3.431001 15 H 2.738308 3.429744 4.091563 3.030144 2.626187 16 H 3.349806 4.356151 3.672894 2.412378 3.746766 11 12 13 14 15 11 H 0.000000 12 H 3.326404 0.000000 13 H 5.067399 4.245802 0.000000 14 H 4.689303 3.800167 1.751711 0.000000 15 H 3.799587 4.688461 2.879226 2.268681 0.000000 16 H 4.245854 5.067841 2.300899 2.878730 1.751722 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): 4.4934232 3.6132770 2.3094448 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8481624492 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= 40 RedAO= T EigKep= 1.75D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000131 -0.000048 Rot= 1.000000 0.000090 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192149. 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) = -230.148905177 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0072 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180610. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.97D-02 5.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.32D-04 2.54D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.59D-07 1.45D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.83D-09 9.49D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.84D-12 3.77D-07. 21 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.88D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 246 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 -0.018756170 -0.000693717 0.000539457 2 6 -0.001919862 0.000070834 -0.000404005 3 6 0.001010829 0.000965092 -0.000139073 4 6 -0.001017099 0.000961137 -0.000137323 5 6 0.001918940 0.000072970 -0.000389698 6 6 0.018762927 -0.000674728 0.000523303 7 1 -0.001297376 0.000373949 -0.000089411 8 1 -0.000345381 -0.000267130 0.000036591 9 1 0.000345132 -0.000267385 0.000037662 10 1 0.001298346 0.000378167 -0.000090935 11 1 0.002768588 -0.000615563 0.000138672 12 1 -0.002767460 -0.000616019 0.000142889 13 1 0.000081167 0.000099408 -0.000040467 14 1 0.000005864 0.000057742 -0.000042811 15 1 -0.000006433 0.000055237 -0.000042800 16 1 -0.000082010 0.000100006 -0.000042054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018762927 RMS 0.003918989 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 = 0.000000538 at pt 69 Maximum DWI gradient std dev = 0.005732026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 4.13987 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385789 1.197053 0.186150 2 6 0 -1.371693 0.035919 -0.418167 3 6 0 -0.789996 -1.229484 0.203055 4 6 0 0.790366 -1.229098 0.203283 5 6 0 1.371521 0.036231 -0.418544 6 6 0 1.385596 1.197399 0.185701 7 1 0 -1.094289 1.309196 1.219544 8 1 0 -1.672039 -0.036285 -1.457288 9 1 0 1.671325 -0.036054 -1.457815 10 1 0 1.094567 1.309445 1.219239 11 1 0 1.707936 2.102962 -0.308794 12 1 0 -1.708646 2.102518 -0.308189 13 1 0 -1.148763 -2.102645 -0.336585 14 1 0 -1.134139 -1.321739 1.230976 15 1 0 1.134267 -1.320419 1.231364 16 1 0 1.149720 -2.102469 -0.335632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309057 0.000000 3 C 2.498667 1.524970 0.000000 4 C 3.259165 2.580885 1.580362 0.000000 5 C 3.052200 2.743214 2.580808 1.524948 0.000000 6 C 2.771386 3.052267 3.259335 2.498499 1.309054 7 H 1.079560 2.092913 2.751497 3.320790 3.222420 8 H 2.074597 1.084063 2.226761 3.200584 3.216754 9 H 3.683629 3.216520 3.200135 2.226811 1.084062 10 H 2.689251 3.222639 3.321199 2.751164 2.092872 11 H 3.261407 3.710626 4.196051 3.493820 2.096807 12 H 1.080960 2.096774 3.493927 4.195990 3.710680 13 H 3.349245 2.151700 1.087353 2.194257 3.306559 14 H 2.738486 2.149265 1.087918 2.183680 3.292921 15 H 3.712253 3.292483 2.183684 1.087915 2.149182 16 H 4.193794 3.307120 2.194262 1.087355 2.151768 6 7 8 9 10 6 C 0.000000 7 H 2.689082 0.000000 8 H 3.683819 3.051154 0.000000 9 H 2.074655 4.077569 3.343364 0.000000 10 H 1.079561 2.188856 4.077854 3.051170 0.000000 11 H 1.080959 3.289125 4.161689 2.428370 1.827778 12 H 3.261518 1.827775 2.428219 4.161650 3.289377 13 H 4.193573 3.750355 2.408243 3.671627 4.369837 14 H 3.713182 2.631262 3.027951 4.093068 3.448246 15 H 2.737879 3.446952 4.093068 3.028152 2.630192 16 H 3.349112 4.369623 3.672813 2.408617 3.749909 11 12 13 14 15 11 H 0.000000 12 H 3.416582 0.000000 13 H 5.084155 4.242366 0.000000 14 H 4.709231 3.797976 1.751364 0.000000 15 H 3.797462 4.708384 2.877945 2.268407 0.000000 16 H 4.242402 5.084577 2.298483 2.877466 1.751375 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): 4.5013361 3.5547474 2.2876950 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3526851896 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000138 -0.000020 Rot= 1.000000 0.000090 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192149. 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) = -230.151220843 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0072 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180610. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.91D-02 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.28D-04 2.43D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.50D-07 1.45D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.86D-09 8.98D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.58D-12 3.70D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.59D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 247 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 -0.016301311 -0.000853919 0.000445881 2 6 -0.002388855 0.000080487 -0.000356733 3 6 0.000631169 0.001082823 -0.000128627 4 6 -0.000637224 0.001081062 -0.000126417 5 6 0.002387730 0.000082998 -0.000345852 6 6 0.016307761 -0.000837738 0.000431687 7 1 -0.001234454 0.000270245 -0.000046403 8 1 -0.000285846 -0.000211305 0.000005531 9 1 0.000285836 -0.000211588 0.000006476 10 1 0.001235198 0.000273779 -0.000047875 11 1 0.002303270 -0.000543940 0.000114751 12 1 -0.002302038 -0.000544203 0.000118095 13 1 0.000058775 0.000085034 -0.000009093 14 1 0.000014023 0.000081177 -0.000025734 15 1 -0.000014638 0.000079538 -0.000025619 16 1 -0.000059396 0.000085551 -0.000010067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016307761 RMS 0.003424949 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 = 0.000000588 at pt 69 Maximum DWI gradient std dev = 0.005717852 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27779 NET REACTION COORDINATE UP TO THIS POINT = 4.41766 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411488 1.195566 0.187035 2 6 0 -1.375886 0.035783 -0.418879 3 6 0 -0.789119 -1.227571 0.202862 4 6 0 0.789480 -1.227187 0.203093 5 6 0 1.375712 0.036098 -0.419240 6 6 0 1.411306 1.195936 0.186563 7 1 0 -1.117804 1.313676 1.219447 8 1 0 -1.677252 -0.039994 -1.457519 9 1 0 1.676538 -0.039769 -1.458030 10 1 0 1.118093 1.313991 1.219117 11 1 0 1.751166 2.095082 -0.307915 12 1 0 -1.751851 2.094630 -0.307247 13 1 0 -1.147681 -2.101014 -0.336501 14 1 0 -1.133820 -1.319877 1.230574 15 1 0 1.133936 -1.318581 1.230965 16 1 0 1.148628 -2.100829 -0.335561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309006 0.000000 3 C 2.501836 1.525425 0.000000 4 C 3.273262 2.582780 1.578599 0.000000 5 C 3.079029 2.751598 2.582705 1.525403 0.000000 6 C 2.822794 3.079116 3.273458 2.501693 1.309003 7 H 1.079850 2.093736 2.756704 3.335669 3.245785 8 H 2.074077 1.084130 2.226204 3.201847 3.225585 9 H 3.710552 3.225343 3.201390 2.226244 1.084129 10 H 2.734594 3.246041 3.336132 2.756425 2.093703 11 H 3.325130 3.745862 4.213546 3.496204 2.095895 12 H 1.080962 2.095868 3.496296 4.213464 3.745897 13 H 3.348302 2.150527 1.087374 2.192562 3.307810 14 H 2.737430 2.148744 1.087902 2.182519 3.295194 15 H 3.726917 3.294767 2.182526 1.087899 2.148671 16 H 4.206366 3.308356 2.192565 1.087376 2.150587 6 7 8 9 10 6 C 0.000000 7 H 2.734430 0.000000 8 H 3.710757 3.051484 0.000000 9 H 2.074127 4.099883 3.353790 0.000000 10 H 1.079851 2.235897 4.100197 3.051498 0.000000 11 H 1.080961 3.342816 4.199308 2.426092 1.828308 12 H 3.325216 1.828306 2.425966 4.199263 3.343018 13 H 4.206173 3.752597 2.405189 3.671890 4.383600 14 H 3.727860 2.633625 3.026427 4.094555 3.465329 15 H 2.736879 3.463992 4.094570 3.026627 2.632647 16 H 3.348174 4.383333 3.673068 2.405534 3.752193 11 12 13 14 15 11 H 0.000000 12 H 3.503018 0.000000 13 H 5.100133 4.239022 0.000000 14 H 4.727794 3.795485 1.751026 0.000000 15 H 3.795026 4.726931 2.876617 2.267756 0.000000 16 H 4.239043 5.100534 2.296309 2.876149 1.751037 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): 4.5112213 3.4951906 2.2657625 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8511683905 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000149 0.000010 Rot= 1.000000 0.000087 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192135. 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) = -230.153229910 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0073 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180591. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.87D-02 5.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.25D-04 2.40D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.52D-07 1.45D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.88D-09 8.48D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.34D-12 3.63D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.29D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 247 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 -0.014088074 -0.000973177 0.000374665 2 6 -0.002564634 0.000084067 -0.000340681 3 6 0.000400723 0.001166338 -0.000101197 4 6 -0.000406466 0.001166357 -0.000098509 5 6 0.002563523 0.000086696 -0.000332735 6 6 0.014094083 -0.000959633 0.000362229 7 1 -0.001149540 0.000178427 -0.000013992 8 1 -0.000229485 -0.000166352 -0.000018051 9 1 0.000229624 -0.000166655 -0.000017256 10 1 0.001150105 0.000181341 -0.000015366 11 1 0.001907534 -0.000472456 0.000097147 12 1 -0.001906313 -0.000472580 0.000099772 13 1 0.000048267 0.000074611 0.000015015 14 1 0.000020852 0.000099434 -0.000012923 15 1 -0.000021515 0.000098540 -0.000012705 16 1 -0.000048682 0.000075042 0.000014587 ------------------------------------------------------------------- Cartesian Forces: Max 0.014094083 RMS 0.002980352 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 = 0.000000610 at pt 68 Maximum DWI gradient std dev = 0.005684332 at pt 71 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 = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 4.69547 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437132 1.193686 0.187928 2 6 0 -1.380851 0.035641 -0.419701 3 6 0 -0.788470 -1.225244 0.202704 4 6 0 0.788820 -1.224858 0.202941 5 6 0 1.380675 0.035961 -0.420049 6 6 0 1.436960 1.194081 0.187434 7 1 0 -1.142975 1.316932 1.219887 8 1 0 -1.681940 -0.043353 -1.458249 9 1 0 1.681231 -0.043135 -1.458743 10 1 0 1.143275 1.317309 1.219530 11 1 0 1.792597 2.087141 -0.306993 12 1 0 -1.793253 2.086682 -0.306267 13 1 0 -1.146622 -2.099354 -0.335906 14 1 0 -1.133324 -1.317347 1.230368 15 1 0 1.133424 -1.316065 1.230766 16 1 0 1.147561 -2.099159 -0.334970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308988 0.000000 3 C 2.504437 1.525823 0.000000 4 C 3.287011 2.585346 1.577290 0.000000 5 C 3.106444 2.761526 2.585275 1.525803 0.000000 6 C 2.874092 3.106551 3.287234 2.504315 1.308986 7 H 1.080118 2.094407 2.760977 3.350628 3.270945 8 H 2.073667 1.084194 2.225741 3.203149 3.234773 9 H 3.737036 3.234526 3.202688 2.225772 1.084194 10 H 2.781723 3.271232 3.351141 2.760743 2.094380 11 H 3.387382 3.780494 4.230082 3.498134 2.095185 12 H 1.080968 2.095163 3.498213 4.229975 3.780505 13 H 3.347075 2.149439 1.087401 2.191126 3.309664 14 H 2.735739 2.148156 1.087888 2.181467 3.297804 15 H 3.740871 3.297382 2.181475 1.087885 2.148091 16 H 4.218636 3.310199 2.191127 1.087403 2.149492 6 7 8 9 10 6 C 0.000000 7 H 2.781568 0.000000 8 H 3.737252 3.051765 0.000000 9 H 2.073709 4.123224 3.363171 0.000000 10 H 1.080119 2.286250 4.123559 3.051778 0.000000 11 H 1.080968 3.397377 4.235187 2.424254 1.828806 12 H 3.387441 1.828804 2.424149 4.235134 3.397527 13 H 4.218471 3.753867 2.402782 3.672268 4.397339 14 H 3.741837 2.634318 3.025344 4.095932 3.482016 15 H 2.735235 3.480630 4.095958 3.025542 2.633416 16 H 3.346952 4.397023 3.673441 2.403103 3.753497 11 12 13 14 15 11 H 0.000000 12 H 3.585851 0.000000 13 H 5.115329 4.235789 0.000000 14 H 4.745001 3.792646 1.750693 0.000000 15 H 3.792232 4.744112 2.875171 2.266748 0.000000 16 H 4.235795 5.115709 2.294183 2.874709 1.750704 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): 4.5231172 3.4353283 2.2439300 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3522934096 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000159 0.000042 Rot= 1.000000 0.000083 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192135. 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) = -230.154966265 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0073 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180591. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.84D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.22D-04 2.35D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.54D-07 1.45D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.89D-09 8.27D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.12D-12 3.67D-07. 22 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.00D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 247 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 -0.012115664 -0.001050212 0.000319832 2 6 -0.002520270 0.000094244 -0.000344395 3 6 0.000253326 0.001199886 -0.000062588 4 6 -0.000258605 0.001201287 -0.000059342 5 6 0.002519236 0.000096751 -0.000338865 6 6 0.012121135 -0.001039090 0.000308912 7 1 -0.001055392 0.000101673 0.000010041 8 1 -0.000172764 -0.000127721 -0.000036501 9 1 0.000172968 -0.000128048 -0.000035861 10 1 0.001055824 0.000104039 0.000008794 11 1 0.001574852 -0.000405716 0.000083194 12 1 -0.001573720 -0.000405744 0.000085248 13 1 0.000041277 0.000066107 0.000033700 14 1 0.000024408 0.000113180 -0.000003124 15 1 -0.000025116 0.000112910 -0.000002798 16 1 -0.000041496 0.000066453 0.000033754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121135 RMS 0.002580978 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 = 0.000000609 at pt 68 Maximum DWI gradient std dev = 0.005689229 at pt 71 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 4.97329 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462706 1.191410 0.188845 2 6 0 -1.386323 0.035515 -0.420682 3 6 0 -0.787990 -1.222523 0.202617 4 6 0 0.788328 -1.222133 0.202862 5 6 0 1.386145 0.035840 -0.421019 6 6 0 1.462546 1.191827 0.188327 7 1 0 -1.169719 1.318893 1.220876 8 1 0 -1.685806 -0.046312 -1.459539 9 1 0 1.685102 -0.046103 -1.460019 10 1 0 1.170029 1.319327 1.220490 11 1 0 1.832330 2.079190 -0.306000 12 1 0 -1.832955 2.078724 -0.305221 13 1 0 -1.145568 -2.097655 -0.334777 14 1 0 -1.132690 -1.314100 1.230365 15 1 0 1.132769 -1.312818 1.230773 16 1 0 1.146504 -2.097452 -0.333834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308988 0.000000 3 C 2.506493 1.526160 0.000000 4 C 3.300385 2.588357 1.576318 0.000000 5 C 3.134202 2.772468 2.588293 1.526142 0.000000 6 C 2.925252 3.134327 3.300637 2.506389 1.308987 7 H 1.080362 2.094920 2.764302 3.365578 3.297648 8 H 2.073378 1.084255 2.225378 3.204289 3.243786 9 H 3.762829 3.243538 3.203826 2.225404 1.084255 10 H 2.830538 3.297962 3.366141 2.764106 2.094898 11 H 3.448229 3.814379 4.245713 3.499659 2.094657 12 H 1.080977 2.094639 3.499727 4.245578 3.814366 13 H 3.345550 2.148432 1.087433 2.189874 3.311919 14 H 2.733359 2.147497 1.087875 2.180488 3.300596 15 H 3.754099 3.300171 2.180498 1.087871 2.147439 16 H 4.230577 3.312447 2.189873 1.087435 2.148479 6 7 8 9 10 6 C 0.000000 7 H 2.830393 0.000000 8 H 3.763053 3.052009 0.000000 9 H 2.073414 4.147338 3.370908 0.000000 10 H 1.080363 2.339748 4.147688 3.052020 0.000000 11 H 1.080977 3.452781 4.269155 2.422871 1.829264 12 H 3.448261 1.829262 2.422784 4.269095 3.452882 13 H 4.230437 3.754123 2.401032 3.672564 4.410965 14 H 3.755098 2.633270 3.024699 4.097063 3.498220 15 H 2.732891 3.496777 4.097094 3.024896 2.632428 16 H 3.345428 4.410603 3.673740 2.401335 3.753778 11 12 13 14 15 11 H 0.000000 12 H 3.665285 0.000000 13 H 5.129790 4.232673 0.000000 14 H 4.760900 3.789413 1.750370 0.000000 15 H 3.789033 4.759974 2.873628 2.265459 0.000000 16 H 4.232667 5.130150 2.292073 2.873166 1.750381 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): 4.5369444 3.3757559 2.2224151 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8621011087 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000164 0.000075 Rot= 1.000000 0.000078 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192135. 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) = -230.156461128 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0073 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180591. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.82D-02 5.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.20D-04 2.30D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.56D-07 1.44D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.90D-09 8.15D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.91D-12 3.68D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.72D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 245 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 -0.010376111 -0.001089737 0.000275148 2 6 -0.002320503 0.000115384 -0.000354931 3 6 0.000157651 0.001184126 -0.000018800 4 6 -0.000162325 0.001186541 -0.000014901 5 6 0.002319538 0.000117578 -0.000351298 6 6 0.010380993 -0.001080777 0.000265482 7 1 -0.000961185 0.000040131 0.000027095 8 1 -0.000114455 -0.000093075 -0.000050675 9 1 0.000114654 -0.000093432 -0.000050186 10 1 0.000961531 0.000042027 0.000025986 11 1 0.001296563 -0.000345486 0.000070398 12 1 -0.001295567 -0.000345453 0.000072020 13 1 0.000035023 0.000058702 0.000047597 14 1 0.000025055 0.000122130 0.000004278 15 1 -0.000025803 0.000122372 0.000004711 16 1 -0.000035059 0.000058971 0.000048077 ------------------------------------------------------------------- Cartesian Forces: Max 0.010380993 RMS 0.002223873 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 = 0.000000591 at pt 68 Maximum DWI gradient std dev = 0.005784477 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 5.25111 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488212 1.188737 0.189793 2 6 0 -1.392023 0.035437 -0.421861 3 6 0 -0.787635 -1.219451 0.202632 4 6 0 0.787962 -1.219053 0.202889 5 6 0 1.391841 0.035766 -0.422191 6 6 0 1.488064 1.189175 0.189251 7 1 0 -1.198073 1.319523 1.222445 8 1 0 -1.688433 -0.048779 -1.461468 9 1 0 1.687735 -0.048582 -1.461935 10 1 0 1.198393 1.320010 1.222028 11 1 0 1.870446 2.071257 -0.304962 12 1 0 -1.871041 2.070786 -0.304133 13 1 0 -1.144539 -2.095918 -0.333104 14 1 0 -1.131964 -1.310111 1.230570 15 1 0 1.132019 -1.308814 1.230993 16 1 0 1.145477 -2.095707 -0.332139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308997 0.000000 3 C 2.508055 1.526440 0.000000 4 C 3.313396 2.591600 1.575598 0.000000 5 C 3.162051 2.783864 2.591542 1.526423 0.000000 6 C 2.976276 3.162194 3.313679 2.507966 1.308996 7 H 1.080581 2.095289 2.766743 3.380562 3.325735 8 H 2.073209 1.084313 2.225116 3.205021 3.251974 9 H 3.787585 3.251726 3.204556 2.225137 1.084313 10 H 2.881074 3.326072 3.381174 2.766576 2.095271 11 H 3.507736 3.847328 4.260494 3.500833 2.094285 12 H 1.080987 2.094270 3.500891 4.260330 3.847290 13 H 3.343724 2.147510 1.087469 2.188776 3.314399 14 H 2.730269 2.146778 1.087859 2.179572 3.303422 15 H 3.766625 3.302986 2.179583 1.087856 2.146724 16 H 4.242204 3.314925 2.188773 1.087471 2.147553 6 7 8 9 10 6 C 0.000000 7 H 2.880940 0.000000 8 H 3.787815 3.052227 0.000000 9 H 2.073240 4.171989 3.376169 0.000000 10 H 1.080582 2.396466 4.172350 3.052238 0.000000 11 H 1.080986 3.509115 4.300894 2.421918 1.829680 12 H 3.507742 1.829678 2.421844 4.300827 3.509168 13 H 4.242086 3.753376 2.399959 3.672550 4.424515 14 H 3.767668 2.630477 3.024514 4.097772 3.513997 15 H 2.729825 3.512486 4.097803 3.024709 2.629678 16 H 3.343600 4.424110 3.673737 2.400251 3.753047 11 12 13 14 15 11 H 0.000000 12 H 3.741487 0.000000 13 H 5.143567 4.229665 0.000000 14 H 4.775560 3.785764 1.750065 0.000000 15 H 3.785409 4.774586 2.872046 2.263983 0.000000 16 H 4.229646 5.143912 2.290016 2.871577 1.750075 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): 4.5525496 3.3169902 2.2013985 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3852637444 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= 40 RedAO= T EigKep= 1.76D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000166 0.000105 Rot= 1.000000 0.000072 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192107. 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) = -230.157743404 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0074 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180553. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.80D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.17D-04 2.25D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.57D-07 1.42D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.91D-09 7.91D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.69D-12 3.65D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.46D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 245 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 -0.008856010 -0.001099673 0.000235641 2 6 -0.002021429 0.000147698 -0.000362423 3 6 0.000096169 0.001127732 0.000025667 4 6 -0.000100157 0.001130850 0.000030307 5 6 0.002020500 0.000149450 -0.000360202 6 6 0.008860304 -0.001092576 0.000226956 7 1 -0.000873019 -0.000007857 0.000037820 8 1 -0.000054920 -0.000061157 -0.000060458 9 1 0.000055061 -0.000061548 -0.000060103 10 1 0.000873323 -0.000006349 0.000036842 11 1 0.001064190 -0.000291982 0.000057064 12 1 -0.001063356 -0.000291914 0.000058380 13 1 0.000028895 0.000052190 0.000056941 14 1 0.000023539 0.000126044 0.000009618 15 1 -0.000024327 0.000126699 0.000010154 16 1 -0.000028763 0.000052393 0.000057797 ------------------------------------------------------------------- Cartesian Forces: Max 0.008860304 RMS 0.001906814 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 = 0.000000562 at pt 68 Maximum DWI gradient std dev = 0.006034778 at pt 36 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 5.52894 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513655 1.185670 0.190774 2 6 0 -1.397656 0.035448 -0.423263 3 6 0 -0.787374 -1.216083 0.202786 4 6 0 0.787689 -1.215675 0.203058 5 6 0 1.397471 0.035781 -0.423587 6 6 0 1.513520 1.186128 0.190207 7 1 0 -1.228190 1.318800 1.224633 8 1 0 -1.689304 -0.050621 -1.464122 9 1 0 1.688610 -0.050438 -1.464577 10 1 0 1.228520 1.319337 1.224184 11 1 0 1.906977 2.063365 -0.303957 12 1 0 -1.907541 2.062889 -0.303079 13 1 0 -1.143566 -2.094140 -0.330895 14 1 0 -1.131200 -1.305391 1.230989 15 1 0 1.131225 -1.304064 1.231435 16 1 0 1.144512 -2.093923 -0.329892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309011 0.000000 3 C 2.509193 1.526666 0.000000 4 C 3.326078 2.594863 1.575063 0.000000 5 C 3.189725 2.795127 2.594813 1.526650 0.000000 6 C 3.027176 3.189884 3.326393 2.509114 1.309010 7 H 1.080777 2.095536 2.768415 3.395724 3.355125 8 H 2.073150 1.084368 2.224941 3.205048 3.258583 9 H 3.810860 3.258335 3.204578 2.224959 1.084369 10 H 2.933484 3.355481 3.396386 2.768269 2.095522 11 H 3.565926 3.879082 4.274469 3.501709 2.094039 12 H 1.080995 2.094026 3.501761 4.274274 3.879020 13 H 3.341596 2.146681 1.087508 2.187820 3.316931 14 H 2.726483 2.146019 1.087840 2.178722 3.306138 15 H 3.778511 3.305685 2.178734 1.087837 2.145966 16 H 4.253549 3.317462 2.187814 1.087511 2.146720 6 7 8 9 10 6 C 0.000000 7 H 2.933362 0.000000 8 H 3.811094 3.052432 0.000000 9 H 2.073177 4.196950 3.377914 0.000000 10 H 1.080777 2.456710 4.197318 3.052442 0.000000 11 H 1.080995 3.566544 4.329914 2.421340 1.830054 12 H 3.565908 1.830052 2.421275 4.329842 3.566551 13 H 4.253448 3.751665 2.399584 3.671944 4.438118 14 H 3.779609 2.625990 3.024823 4.097843 3.529522 15 H 2.726053 3.527931 4.097869 3.025018 2.625215 16 H 3.341468 4.437673 3.673156 2.399871 3.751341 11 12 13 14 15 11 H 0.000000 12 H 3.814518 0.000000 13 H 5.156684 4.226739 0.000000 14 H 4.789060 3.781717 1.749789 0.000000 15 H 3.781375 4.788027 2.870500 2.262426 0.000000 16 H 4.226709 5.157018 2.288079 2.870018 1.749799 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): 4.5697341 3.2594996 2.1810429 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9258201057 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000162 0.000131 Rot= 1.000000 0.000066 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192107. 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) = -230.158840120 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0074 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180553. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.79D-02 5.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-04 2.20D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.58D-07 1.39D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.91D-09 7.75D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.47D-12 3.57D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.22D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 245 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 -0.007539355 -0.001089011 0.000198331 2 6 -0.001670210 0.000189588 -0.000361737 3 6 0.000057612 0.001042265 0.000067930 4 6 -0.000060912 0.001045853 0.000073384 5 6 0.001669284 0.000190836 -0.000360497 6 6 0.007543113 -0.001083449 0.000190355 7 1 -0.000794401 -0.000044885 0.000042052 8 1 0.000004462 -0.000031232 -0.000064973 9 1 -0.000004410 -0.000031661 -0.000064725 10 1 0.000794694 -0.000043681 0.000041185 11 1 0.000870495 -0.000244647 0.000042561 12 1 -0.000869822 -0.000244562 0.000043678 13 1 0.000022968 0.000046502 0.000062136 14 1 0.000020545 0.000125222 0.000013181 15 1 -0.000021376 0.000126208 0.000013812 16 1 -0.000022688 0.000046655 0.000063327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543113 RMS 0.001628180 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 = 0.000000526 at pt 68 Maximum DWI gradient std dev = 0.006552700 at pt 36 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 5.80676 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539032 1.182216 0.191780 2 6 0 -1.402924 0.035598 -0.424897 3 6 0 -0.787178 -1.212484 0.203110 4 6 0 0.787482 -1.212062 0.203404 5 6 0 1.402736 0.035935 -0.425219 6 6 0 1.538910 1.182692 0.191184 7 1 0 -1.260301 1.316694 1.227483 8 1 0 -1.687824 -0.051668 -1.467582 9 1 0 1.687129 -0.051504 -1.468028 10 1 0 1.260644 1.317279 1.226999 11 1 0 1.941880 2.055537 -0.303104 12 1 0 -1.942415 2.055058 -0.302176 13 1 0 -1.142685 -2.092320 -0.328183 14 1 0 -1.130458 -1.299988 1.231626 15 1 0 1.130446 -1.298612 1.232103 16 1 0 1.143647 -2.092098 -0.327122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309026 0.000000 3 C 2.509980 1.526842 0.000000 4 C 3.338468 2.597941 1.574660 0.000000 5 C 3.216931 2.805660 2.597897 1.526827 0.000000 6 C 3.077942 3.217106 3.338816 2.509908 1.309026 7 H 1.080952 2.095688 2.769464 3.411270 3.385784 8 H 2.073184 1.084424 2.224830 3.204036 3.262783 9 H 3.832120 3.262535 3.203556 2.224847 1.084424 10 H 2.987994 3.386158 3.411982 2.769331 2.095676 11 H 3.622754 3.909309 4.287653 3.502340 2.093891 12 H 1.081001 2.093879 3.502388 4.287426 3.909225 13 H 3.339167 2.145952 1.087551 2.187003 3.319345 14 H 2.722049 2.145250 1.087817 2.177951 3.308610 15 H 3.789841 3.308131 2.177964 1.087813 2.145198 16 H 4.264640 3.319890 2.186995 1.087554 2.145990 6 7 8 9 10 6 C 0.000000 7 H 2.987884 0.000000 8 H 3.832357 3.052633 0.000000 9 H 2.073209 4.221977 3.374953 0.000000 10 H 1.080952 2.520945 4.222351 3.052643 0.000000 11 H 1.081001 3.625264 4.355579 2.421068 1.830388 12 H 3.622713 1.830387 2.421009 4.355504 3.625229 13 H 4.264551 3.749041 2.399931 3.670425 4.451959 14 H 3.791008 2.619905 3.025671 4.097029 3.545064 15 H 2.721621 3.543377 4.097050 3.025869 2.619134 16 H 3.339030 4.451474 3.671679 2.400221 3.748711 11 12 13 14 15 11 H 0.000000 12 H 3.884295 0.000000 13 H 5.169128 4.223859 0.000000 14 H 4.801479 3.777321 1.749555 0.000000 15 H 3.776983 4.800374 2.869075 2.260905 0.000000 16 H 4.223817 5.169459 2.286332 2.868569 1.749565 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): 4.5882727 3.2037271 2.1615059 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4876294669 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000153 0.000148 Rot= 1.000000 0.000057 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192049. 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) = -230.159776864 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0074 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.78D-02 5.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.11D-04 2.16D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.59D-07 1.32D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.91D-09 7.86D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.23D-12 3.40D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.00D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 245 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 -0.006409905 -0.001066469 0.000162272 2 6 -0.001305203 0.000238661 -0.000352051 3 6 0.000034327 0.000939702 0.000106200 4 6 -0.000037015 0.000943614 0.000112521 5 6 0.001304258 0.000239396 -0.000351437 6 6 0.006413224 -0.001062102 0.000154739 7 1 -0.000726803 -0.000073809 0.000038794 8 1 0.000061756 -0.000002898 -0.000062655 9 1 -0.000061800 -0.000003369 -0.000062481 10 1 0.000727107 -0.000072827 0.000038003 11 1 0.000709777 -0.000202760 0.000027274 12 1 -0.000709246 -0.000202668 0.000028281 13 1 0.000017452 0.000041534 0.000063892 14 1 0.000016663 0.000120544 0.000015273 15 1 -0.000017547 0.000121798 0.000015988 16 1 -0.000017045 0.000041655 0.000065386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413224 RMS 0.001386827 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 = 0.000000487 at pt 68 Maximum DWI gradient std dev = 0.007563858 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 6.08456 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564311 1.178380 0.192791 2 6 0 -1.407535 0.035942 -0.426762 3 6 0 -0.787025 -1.208726 0.203638 4 6 0 0.787319 -1.208287 0.203961 5 6 0 1.407343 0.036281 -0.427082 6 6 0 1.564203 1.178873 0.192165 7 1 0 -1.294657 1.313162 1.231018 8 1 0 -1.683381 -0.051724 -1.471904 9 1 0 1.682682 -0.051586 -1.472342 10 1 0 1.295017 1.313792 1.230496 11 1 0 1.975042 2.047812 -0.302540 12 1 0 -1.975551 2.047331 -0.301558 13 1 0 -1.141930 -2.090452 -0.325016 14 1 0 -1.129800 -1.293977 1.232482 15 1 0 1.129742 -1.292532 1.233001 16 1 0 1.142917 -2.090228 -0.323874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309041 0.000000 3 C 2.510492 1.526969 0.000000 4 C 3.350593 2.600635 1.574345 0.000000 5 C 3.243357 2.814877 2.600596 1.526955 0.000000 6 C 3.128514 3.243545 3.350975 2.510422 1.309042 7 H 1.081109 2.095773 2.770040 3.427415 3.417678 8 H 2.073293 1.084481 2.224758 3.201644 3.263736 9 H 3.850772 3.263485 3.201146 2.224774 1.084482 10 H 3.044820 3.418068 3.428183 2.769912 2.095762 11 H 3.678082 3.937623 4.300031 3.502771 2.093812 12 H 1.081006 2.093801 3.502817 4.299773 3.937518 13 H 3.336434 2.145332 1.087599 2.186329 3.321475 14 H 2.717041 2.144507 1.087788 2.177280 3.310714 15 H 3.800707 3.310201 2.177294 1.087784 2.144453 16 H 4.275492 3.322046 2.186319 1.087602 2.145369 6 7 8 9 10 6 C 0.000000 7 H 3.044721 0.000000 8 H 3.851012 3.052837 0.000000 9 H 2.073318 4.246791 3.366063 0.000000 10 H 1.081109 2.589674 4.247170 3.052847 0.000000 11 H 1.081006 3.685436 4.377159 2.421029 1.830687 12 H 3.678021 1.830686 2.420972 4.377083 3.685361 13 H 4.275408 3.745551 2.401027 3.667664 4.466229 14 H 3.801960 2.612347 3.027102 4.095078 3.560928 15 H 2.716605 3.559123 4.095092 3.027304 2.611561 16 H 3.336285 4.465705 3.668982 2.401330 3.745204 11 12 13 14 15 11 H 0.000000 12 H 3.950593 0.000000 13 H 5.180853 4.220986 0.000000 14 H 4.812888 3.772653 1.749376 0.000000 15 H 3.772309 4.811695 2.867854 2.259543 0.000000 16 H 4.220931 5.181190 2.284847 2.867316 1.749386 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): 4.6079322 3.1501031 2.1429455 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0746199544 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000140 0.000158 Rot= 1.000000 0.000046 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192021. 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) = -230.160578092 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0074 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180435. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.77D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.08D-04 2.22D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.59D-07 1.21D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.91D-09 7.99D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.98D-12 3.19D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.77D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 245 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 -0.005452490 -0.001039384 0.000128092 2 6 -0.000956533 0.000292004 -0.000335405 3 6 0.000021103 0.000831162 0.000139187 4 6 -0.000023316 0.000835333 0.000146414 5 6 0.000955569 0.000292260 -0.000335139 6 6 0.005455491 -0.001035879 0.000120746 7 1 -0.000670219 -0.000097201 0.000026439 8 1 0.000114816 0.000023931 -0.000051476 9 1 -0.000114942 0.000023411 -0.000051338 10 1 0.000670541 -0.000096364 0.000025682 11 1 0.000577695 -0.000165867 0.000012347 12 1 -0.000577273 -0.000165768 0.000013310 13 1 0.000012536 0.000037156 0.000063090 14 1 0.000012395 0.000113230 0.000016199 15 1 -0.000013349 0.000114709 0.000016986 16 1 -0.000012024 0.000037267 0.000064865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005455491 RMS 0.001181828 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 = 0.000000446 at pt 69 Maximum DWI gradient std dev = 0.009486461 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27778 NET REACTION COORDINATE UP TO THIS POINT = 6.36234 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589428 1.174175 0.193779 2 6 0 -1.411226 0.036535 -0.428834 3 6 0 -0.786899 -1.204883 0.204395 4 6 0 0.787182 -1.204422 0.204756 5 6 0 1.411029 0.036873 -0.429153 6 6 0 1.589334 1.174684 0.193116 7 1 0 -1.331439 1.308150 1.235217 8 1 0 -1.675452 -0.050593 -1.477084 9 1 0 1.674742 -0.050487 -1.477514 10 1 0 1.331820 1.308828 1.234651 11 1 0 2.006310 2.040240 -0.302391 12 1 0 -2.006794 2.039759 -0.301350 13 1 0 -1.141332 -2.088532 -0.321464 14 1 0 -1.129285 -1.287463 1.233549 15 1 0 1.129170 -1.285926 1.234125 16 1 0 1.142355 -2.088308 -0.320213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309055 0.000000 3 C 2.510793 1.527050 0.000000 4 C 3.362458 2.602769 1.574081 0.000000 5 C 3.268676 2.822255 2.602734 1.527036 0.000000 6 C 3.178762 3.268878 3.362878 2.510723 1.309056 7 H 1.081251 2.095814 2.770280 3.444332 3.450711 8 H 2.073460 1.084544 2.224698 3.197573 3.260701 9 H 3.866242 3.260445 3.197049 2.224715 1.084544 10 H 3.104068 3.451117 3.445162 2.770152 2.095803 11 H 3.731700 3.963631 4.311573 3.503041 2.093778 12 H 1.081010 2.093767 3.503087 4.311282 3.963508 13 H 3.333395 2.144827 1.087652 2.185801 3.323175 14 H 2.711552 2.143824 1.087753 2.176731 3.312346 15 H 3.811193 3.311789 2.176748 1.087750 2.143767 16 H 4.286097 3.323783 2.185790 1.087656 2.144865 6 7 8 9 10 6 C 0.000000 7 H 3.103982 0.000000 8 H 3.866484 3.053049 0.000000 9 H 2.073486 4.271057 3.350195 0.000000 10 H 1.081251 2.663259 4.271442 3.053059 0.000000 11 H 1.081010 3.747100 4.393957 2.421154 1.830955 12 H 3.731620 1.830955 2.421097 4.393882 3.746986 13 H 4.286013 3.741236 2.402902 3.663380 4.481075 14 H 3.812553 2.603474 3.029138 4.091765 3.577397 15 H 2.711098 3.575448 4.091773 3.029347 2.602655 16 H 3.333229 4.480508 3.664788 2.403226 3.740860 11 12 13 14 15 11 H 0.000000 12 H 4.013104 0.000000 13 H 5.191798 4.218082 0.000000 14 H 4.823347 3.767804 1.749263 0.000000 15 H 3.767444 4.822046 2.866917 2.258455 0.000000 16 H 4.218014 5.192151 2.283688 2.866336 1.749274 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): 4.6284953 3.0990296 2.1255101 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6906869987 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000122 0.000158 Rot= 1.000000 0.000033 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191993. 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) = -230.161267085 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180397. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.04D-04 2.27D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.60D-07 1.07D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.91D-09 8.12D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.71D-12 3.13D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.54D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 245 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 -0.004653021 -0.001012690 0.000097184 2 6 -0.000646618 0.000346227 -0.000314858 3 6 0.000014360 0.000725946 0.000165731 4 6 -0.000016268 0.000730373 0.000173896 5 6 0.000645657 0.000346051 -0.000314738 6 6 0.004655830 -0.001009740 0.000089779 7 1 -0.000623588 -0.000116916 0.000003504 8 1 0.000161497 0.000048988 -0.000029682 9 1 -0.000161675 0.000048409 -0.000029546 10 1 0.000623920 -0.000116152 0.000002740 11 1 0.000470790 -0.000133974 -0.000000730 12 1 -0.000470437 -0.000133860 0.000000240 13 1 0.000008371 0.000033267 0.000060564 14 1 0.000008153 0.000104501 0.000016229 15 1 -0.000009197 0.000106177 0.000017077 16 1 -0.000007772 0.000033390 0.000062608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655830 RMS 0.001011981 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 = 0.000000404 at pt 69 Maximum DWI gradient std dev = 0.012945160 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27776 NET REACTION COORDINATE UP TO THIS POINT = 6.64010 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614288 1.169617 0.194703 2 6 0 -1.413808 0.037421 -0.431071 3 6 0 -0.786784 -1.201023 0.205393 4 6 0 0.787056 -1.200536 0.205803 5 6 0 1.413605 0.037755 -0.431390 6 6 0 1.614209 1.170144 0.193998 7 1 0 -1.370669 1.301629 1.239979 8 1 0 -1.663732 -0.048120 -1.483023 9 1 0 1.663008 -0.048057 -1.483445 10 1 0 1.371076 1.302359 1.239361 11 1 0 2.035551 2.032875 -0.302746 12 1 0 -2.036010 2.032397 -0.301635 13 1 0 -1.140911 -2.086557 -0.317615 14 1 0 -1.128960 -1.280573 1.234813 15 1 0 1.128773 -1.278917 1.235462 16 1 0 1.141982 -2.086334 -0.316222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309066 0.000000 3 C 2.510939 1.527086 0.000000 4 C 3.374048 2.604217 1.573840 0.000000 5 C 3.292604 2.827413 2.604184 1.527071 0.000000 6 C 3.228497 3.292819 3.374511 2.510865 1.309067 7 H 1.081378 2.095827 2.770299 3.462099 3.484686 8 H 2.073667 1.084612 2.224629 3.191639 3.253200 9 H 3.878089 3.252936 3.191079 2.224648 1.084612 10 H 3.165648 3.485109 3.462999 2.770163 2.095815 11 H 3.783384 3.987027 4.322253 3.503186 2.093769 12 H 1.081013 2.093757 3.503234 4.321926 3.986888 13 H 3.330049 2.144441 1.087710 2.185419 3.324335 14 H 2.705699 2.143226 1.087713 2.176324 3.313437 15 H 3.821372 3.312823 2.176343 1.087709 2.143164 16 H 4.296428 3.324995 2.185406 1.087715 2.144481 6 7 8 9 10 6 C 0.000000 7 H 3.165575 0.000000 8 H 3.878333 3.053269 0.000000 9 H 2.073694 4.294402 3.326740 0.000000 10 H 1.081378 2.741745 4.294791 3.053280 0.000000 11 H 1.081013 3.810126 4.405484 2.421387 1.831196 12 H 3.783283 1.831195 2.421326 4.405416 3.809968 13 H 4.296339 3.736133 2.405565 3.657404 4.496554 14 H 3.822864 2.593495 3.031758 4.086944 3.594682 15 H 2.705216 3.592555 4.086944 3.031975 2.592626 16 H 3.329861 4.495940 3.658931 2.405920 3.735715 11 12 13 14 15 11 H 0.000000 12 H 4.071561 0.000000 13 H 5.201908 4.215120 0.000000 14 H 4.832925 3.762869 1.749224 0.000000 15 H 3.762485 4.831492 2.866321 2.257735 0.000000 16 H 4.215037 5.202288 2.282894 2.865684 1.749234 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): 4.6497920 3.0508212 2.1093055 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3390573485 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000102 0.000151 Rot= 1.000000 0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191993. 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) = -230.161865469 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180397. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.01D-04 2.32D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.61D-07 1.16D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.90D-09 8.22D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.44D-12 3.03D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.34D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 245 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 -0.003997320 -0.000988422 0.000070711 2 6 -0.000390091 0.000397577 -0.000292813 3 6 0.000011595 0.000630787 0.000184775 4 6 -0.000013364 0.000635505 0.000193922 5 6 0.000389173 0.000397002 -0.000292699 6 6 0.004000036 -0.000985767 0.000063008 7 1 -0.000584982 -0.000133815 -0.000030065 8 1 0.000199745 0.000071629 0.000002939 9 1 -0.000199930 0.000070975 0.000003087 10 1 0.000585302 -0.000133063 -0.000030861 11 1 0.000385980 -0.000107425 -0.000010653 12 1 -0.000385660 -0.000107281 -0.000009639 13 1 0.000005062 0.000029831 0.000056946 14 1 0.000004239 0.000095311 0.000015591 15 1 -0.000005397 0.000097171 0.000016494 16 1 -0.000004389 0.000029985 0.000059256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000036 RMS 0.000875143 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 = 0.000000364 at pt 70 Maximum DWI gradient std dev = 0.018537628 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27774 NET REACTION COORDINATE UP TO THIS POINT = 6.91784 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638794 1.164737 0.195522 2 6 0 -1.415208 0.038626 -0.433408 3 6 0 -0.786669 -1.197202 0.206622 4 6 0 0.786929 -1.196682 0.207094 5 6 0 1.414999 0.038954 -0.433726 6 6 0 1.638733 1.165281 0.194766 7 1 0 -1.412161 1.293624 1.245116 8 1 0 -1.648254 -0.044232 -1.489513 9 1 0 1.647513 -0.044225 -1.489924 10 1 0 1.412595 1.294415 1.244436 11 1 0 2.062740 2.025757 -0.303631 12 1 0 -2.063171 2.025284 -0.302435 13 1 0 -1.140667 -2.084517 -0.313579 14 1 0 -1.128856 -1.273456 1.236240 15 1 0 1.128579 -1.271651 1.236981 16 1 0 1.141800 -2.084298 -0.312008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309072 0.000000 3 C 2.510975 1.527079 0.000000 4 C 3.385346 2.604925 1.573598 0.000000 5 C 3.314965 2.830206 2.604893 1.527063 0.000000 6 C 3.277527 3.315193 3.385859 2.510895 1.309073 7 H 1.081490 2.095822 2.770185 3.480677 3.519310 8 H 2.073895 1.084682 2.224532 3.183824 3.241161 9 H 3.886147 3.240887 3.183217 2.224553 1.084682 10 H 3.229243 3.519749 3.481662 2.770036 2.095809 11 H 3.832996 4.007698 4.332083 3.503234 2.093771 12 H 1.081017 2.093757 3.503286 4.331715 4.007544 13 H 3.326404 2.144171 1.087774 2.185172 3.324905 14 H 2.699614 2.142728 1.087667 2.176067 3.313971 15 H 3.831315 3.313287 2.176087 1.087664 2.142659 16 H 4.306451 3.325633 2.185157 1.087779 2.144214 6 7 8 9 10 6 C 0.000000 7 H 3.229189 0.000000 8 H 3.886387 3.053489 0.000000 9 H 2.073924 4.316467 3.295768 0.000000 10 H 1.081490 2.824756 4.316856 3.053501 0.000000 11 H 1.081017 3.874218 4.411649 2.421679 1.831409 12 H 3.832872 1.831408 2.421612 4.411595 3.874007 13 H 4.306352 3.730291 2.408989 3.649730 4.512620 14 H 3.832970 2.582681 3.034880 4.080589 3.612894 15 H 2.699094 3.610548 4.080580 3.035108 2.581746 16 H 3.326188 4.511952 3.651410 2.409384 3.729819 11 12 13 14 15 11 H 0.000000 12 H 4.125911 0.000000 13 H 5.211167 4.212078 0.000000 14 H 4.841724 3.757946 1.749257 0.000000 15 H 3.757531 4.840129 2.866089 2.257435 0.000000 16 H 4.211977 5.211583 2.282469 2.865383 1.749268 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): 4.6717324 3.0056138 2.0943488 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0212297558 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000082 0.000138 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191937. 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) = -230.162392343 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180321. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.68D-05 2.36D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.62D-07 1.24D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.90D-09 8.29D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.38D-12 2.90D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.30D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 245 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 -0.003469374 -0.000966252 0.000048738 2 6 -0.000193535 0.000442507 -0.000269919 3 6 0.000011032 0.000549484 0.000195686 4 6 -0.000012802 0.000554539 0.000205879 5 6 0.000192722 0.000441527 -0.000269719 6 6 0.003472055 -0.000963686 0.000040507 7 1 -0.000551780 -0.000147827 -0.000071717 8 1 0.000227729 0.000090936 0.000043851 9 1 -0.000227870 0.000090186 0.000043990 10 1 0.000552053 -0.000147033 -0.000072539 11 1 0.000320233 -0.000086521 -0.000016829 12 1 -0.000319915 -0.000086328 -0.000015737 13 1 0.000002645 0.000026872 0.000052630 14 1 0.000000855 0.000086242 0.000014502 15 1 -0.000002147 0.000088285 0.000015463 16 1 -0.000001901 0.000027067 0.000055214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472055 RMS 0.000767707 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 = 0.000000327 at pt 71 Maximum DWI gradient std dev = 0.026410157 at pt 72 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 = 0.27775 NET REACTION COORDINATE UP TO THIS POINT = 7.19559 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662892 1.159570 0.196192 2 6 0 -1.415487 0.040153 -0.435760 3 6 0 -0.786548 -1.193452 0.208048 4 6 0 0.786794 -1.192894 0.208597 5 6 0 1.415273 0.040472 -0.436077 6 6 0 1.662850 1.160134 0.195374 7 1 0 -1.455545 1.284238 1.250369 8 1 0 -1.629418 -0.038964 -1.496258 9 1 0 1.628662 -0.039029 -1.496656 10 1 0 1.456006 1.285104 1.249614 11 1 0 2.088020 2.018885 -0.305011 12 1 0 -2.088420 2.018423 -0.303714 13 1 0 -1.140582 -2.082398 -0.309483 14 1 0 -1.128974 -1.266267 1.237784 15 1 0 1.128587 -1.264280 1.238639 16 1 0 1.141791 -2.082185 -0.307690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309070 0.000000 3 C 2.510942 1.527035 0.000000 4 C 3.396351 2.604927 1.573342 0.000000 5 C 3.335752 2.830761 2.604896 1.527018 0.000000 6 C 3.325742 3.335992 3.396922 2.510854 1.309071 7 H 1.081584 2.095801 2.770007 3.499936 3.554244 8 H 2.074124 1.084750 2.224394 3.174297 3.224971 9 H 3.890591 3.224688 3.173633 2.224418 1.084750 10 H 3.294386 3.554696 3.501021 2.769844 2.095787 11 H 3.880588 4.025797 4.341139 3.503214 2.093774 12 H 1.081022 2.093758 3.503271 4.340722 4.025627 13 H 3.322479 2.144002 1.087843 2.185040 3.324905 14 H 2.693449 2.142329 1.087619 2.175954 3.313997 15 H 3.841106 3.313227 2.175977 1.087615 2.142251 16 H 4.316146 3.325717 2.185022 1.087848 2.144049 6 7 8 9 10 6 C 0.000000 7 H 3.294359 0.000000 8 H 3.890819 3.053695 0.000000 9 H 2.074157 4.336994 3.258079 0.000000 10 H 1.081584 2.911551 4.337373 3.053709 0.000000 11 H 1.081022 3.939005 4.412840 2.421991 1.831593 12 H 3.880434 1.831593 2.421918 4.412813 3.938723 13 H 4.316031 3.723786 2.413093 3.640528 4.529141 14 H 3.842958 2.571359 3.038371 4.072816 3.632046 15 H 2.692883 3.629438 4.072794 3.038611 2.570346 16 H 3.322229 4.528411 3.642395 2.413539 3.723246 11 12 13 14 15 11 H 0.000000 12 H 4.176440 0.000000 13 H 5.219618 4.208938 0.000000 14 H 4.849897 3.753124 1.749354 0.000000 15 H 3.752671 4.848105 2.866204 2.257562 0.000000 16 H 4.208816 5.220082 2.282373 2.865412 1.749365 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): 4.6943295 2.9632922 2.0805359 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7360798360 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000064 0.000121 Rot= 1.000000 -0.000018 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191907. 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) = -230.162863398 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180279. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.27D-05 2.39D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.63D-07 1.29D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.89D-09 8.33D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.32D-12 2.92D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.29D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 -0.003050301 -0.000944883 0.000030052 2 6 -0.000056058 0.000478523 -0.000245144 3 6 0.000011449 0.000483095 0.000198618 4 6 -0.000013320 0.000488536 0.000209955 5 6 0.000055426 0.000477081 -0.000244804 6 6 0.003052955 -0.000942255 0.000021067 7 1 -0.000521111 -0.000158385 -0.000116401 8 1 0.000244211 0.000106042 0.000087921 9 1 -0.000244253 0.000105165 0.000087989 10 1 0.000521296 -0.000157502 -0.000117203 11 1 0.000270471 -0.000071069 -0.000019619 12 1 -0.000270135 -0.000070814 -0.000018417 13 1 0.000001070 0.000024433 0.000047855 14 1 -0.000001889 0.000077565 0.000013182 15 1 0.000000441 0.000079798 0.000014219 16 1 -0.000000253 0.000024671 0.000050730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052955 RMS 0.000684636 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 = 0.000000297 at pt 72 Maximum DWI gradient std dev = 0.035979987 at pt 72 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 = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 7.47336 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686589 1.154151 0.196679 2 6 0 -1.414829 0.041983 -0.438040 3 6 0 -0.786419 -1.189782 0.209620 4 6 0 0.786647 -1.189178 0.210264 5 6 0 1.414611 0.042287 -0.438355 6 6 0 1.686568 1.154738 0.195786 7 1 0 -1.500356 1.273638 1.255462 8 1 0 -1.607904 -0.032445 -1.502930 9 1 0 1.607140 -0.032604 -1.503312 10 1 0 1.500842 1.274595 1.254616 11 1 0 2.111707 2.012219 -0.306810 12 1 0 -2.112069 2.011772 -0.305390 13 1 0 -1.140616 -2.080180 -0.305449 14 1 0 -1.129298 -1.259149 1.239390 15 1 0 1.128775 -1.256941 1.240386 16 1 0 1.141917 -2.079976 -0.303385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309061 0.000000 3 C 2.510876 1.526960 0.000000 4 C 3.407091 2.604333 1.573066 0.000000 5 C 3.355139 2.829441 2.604304 1.526941 0.000000 6 C 3.373157 3.355387 3.407731 2.510778 1.309062 7 H 1.081657 2.095766 2.769825 3.519699 3.589189 8 H 2.074337 1.084809 2.224207 3.163375 3.205387 9 H 3.891916 3.205100 3.162645 2.224233 1.084809 10 H 3.360573 3.589645 3.520899 2.769643 2.095750 11 H 3.926428 4.041721 4.349557 3.503154 2.093771 12 H 1.081027 2.093755 3.503217 4.349084 4.041538 13 H 3.318301 2.143910 1.087916 2.184991 3.324412 14 H 2.687348 2.142019 1.087568 2.175969 3.313614 15 H 3.850840 3.312739 2.175996 1.087564 2.141931 16 H 4.325517 3.325326 2.184972 1.087922 2.143963 6 7 8 9 10 6 C 0.000000 7 H 3.360585 0.000000 8 H 3.892119 3.053875 0.000000 9 H 2.074374 4.355874 3.215044 0.000000 10 H 1.081656 3.001198 4.356228 3.053889 0.000000 11 H 1.081027 4.004147 4.409860 2.422294 1.831747 12 H 3.926236 1.831746 2.422212 4.409876 4.003770 13 H 4.325379 3.716713 2.417755 3.630097 4.545945 14 H 3.852929 2.559874 3.042070 4.063856 3.652086 15 H 2.686730 3.649162 4.063815 3.042321 2.558772 16 H 3.318010 4.545144 3.632191 2.418262 3.716092 11 12 13 14 15 11 H 0.000000 12 H 4.223777 0.000000 13 H 5.227365 4.205686 0.000000 14 H 4.857644 3.748481 1.749499 0.000000 15 H 3.747984 4.855613 2.866612 2.258074 0.000000 16 H 4.205540 5.227890 2.282534 2.865717 1.749511 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): 4.7176983 2.9234950 2.0676499 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4797899282 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000052 0.000102 Rot= 1.000000 -0.000035 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191821. 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) = -230.163290494 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180161. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.03D-05 2.42D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.64D-07 1.32D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.88D-09 8.34D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.27D-12 2.99D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.30D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 245 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 -0.002718990 -0.000923278 0.000012871 2 6 0.000028758 0.000504705 -0.000216936 3 6 0.000012079 0.000430629 0.000194569 4 6 -0.000014114 0.000436500 0.000207191 5 6 -0.000029123 0.000502687 -0.000216430 6 6 0.002721586 -0.000920473 0.000002906 7 1 -0.000490527 -0.000165017 -0.000158334 8 1 0.000248996 0.000116491 0.000129260 9 1 -0.000248891 0.000115449 0.000129156 10 1 0.000490581 -0.000164000 -0.000159032 11 1 0.000233651 -0.000060268 -0.000020084 12 1 -0.000233283 -0.000059940 -0.000018735 13 1 0.000000218 0.000022532 0.000042808 14 1 -0.000003954 0.000069367 0.000011825 15 1 0.000002331 0.000071809 0.000012962 16 1 0.000000682 0.000022807 0.000046003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721586 RMS 0.000620185 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 = 0.000000274 at pt 72 Maximum DWI gradient std dev = 0.046122102 at pt 72 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 = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 7.75116 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709956 1.148512 0.196962 2 6 0 -1.413487 0.044083 -0.440169 3 6 0 -0.786282 -1.186175 0.211282 4 6 0 0.786488 -1.185516 0.212042 5 6 0 1.413267 0.044366 -0.440481 6 6 0 1.709956 1.149125 0.195979 7 1 0 -1.546125 1.262017 1.260150 8 1 0 -1.584531 -0.024860 -1.509235 9 1 0 1.583770 -0.025139 -1.509597 10 1 0 1.546627 1.263089 1.259194 11 1 0 2.134228 2.005679 -0.308935 12 1 0 -2.134544 2.005255 -0.307365 13 1 0 -1.140723 -2.077841 -0.301582 14 1 0 -1.129794 -1.252213 1.241007 15 1 0 1.129105 -1.249740 1.242175 16 1 0 1.142135 -2.077649 -0.299190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309044 0.000000 3 C 2.510805 1.526863 0.000000 4 C 3.417624 2.603302 1.572770 0.000000 5 C 3.373425 2.826754 2.603275 1.526842 0.000000 6 C 3.419912 3.373677 3.418342 2.510697 1.309045 7 H 1.081708 2.095720 2.769680 3.539779 3.623924 8 H 2.074522 1.084855 2.223968 3.151452 3.183366 9 H 3.890813 3.183082 3.150646 2.223999 1.084855 10 H 3.427360 3.624373 3.541112 2.769477 2.095701 11 H 3.970946 4.056027 4.357515 3.503077 2.093762 12 H 1.081032 2.093743 3.503146 4.356976 4.055832 13 H 3.313900 2.143868 1.087992 2.184993 3.323541 14 H 2.681436 2.141779 1.087518 2.176087 3.312956 15 H 3.860615 3.311953 2.176117 1.087513 2.141679 16 H 4.334594 3.324579 2.184971 1.087999 2.143927 6 7 8 9 10 6 C 0.000000 7 H 3.427428 0.000000 8 H 3.890969 3.054017 0.000000 9 H 2.074562 4.373157 3.168301 0.000000 10 H 1.081707 3.092752 4.373461 3.054032 0.000000 11 H 1.081032 4.069405 4.403746 2.422564 1.831869 12 H 3.970704 1.831869 2.422473 4.403830 4.068899 13 H 4.334426 3.709179 2.422834 3.618804 4.562859 14 H 3.862989 2.548539 3.045819 4.054005 3.672914 15 H 2.680759 3.669619 4.053937 3.046082 2.547337 16 H 3.313561 4.561979 3.621168 2.423412 3.708463 11 12 13 14 15 11 H 0.000000 12 H 4.268772 0.000000 13 H 5.234548 4.202308 0.000000 14 H 4.865184 3.744072 1.749675 0.000000 15 H 3.743524 4.862867 2.867238 2.258900 0.000000 16 H 4.202132 5.235150 2.282859 2.866219 1.749688 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): 4.7420288 2.8856995 2.0554066 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2466730065 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000046 0.000083 Rot= 1.000000 -0.000051 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191793. 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) = -230.163681888 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180123. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.06D-05 2.45D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.65D-07 1.34D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.86D-09 8.32D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.25D-12 3.02D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.34D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 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 -0.002454144 -0.000900941 -0.000004174 2 6 0.000070191 0.000521475 -0.000184524 3 6 0.000012498 0.000389920 0.000185064 4 6 -0.000014738 0.000396275 0.000199166 5 6 -0.000070197 0.000518711 -0.000183851 6 6 0.002456627 -0.000897856 -0.000015353 7 1 -0.000458510 -0.000167681 -0.000193050 8 1 0.000243108 0.000122389 0.000163348 9 1 -0.000242816 0.000121138 0.000162948 10 1 0.000458396 -0.000166489 -0.000193537 11 1 0.000206865 -0.000052973 -0.000019423 12 1 -0.000206460 -0.000052559 -0.000017885 13 1 -0.000000068 0.000021133 0.000037669 14 1 -0.000005361 0.000061673 0.000010549 15 1 0.000003541 0.000064354 0.000011824 16 1 0.000001066 0.000021432 0.000041229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456627 RMS 0.000568877 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 = 0.000000304 at pt 37 Maximum DWI gradient std dev = 0.055724165 at pt 95 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 8.02897 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733096 1.142673 0.197034 2 6 0 -1.411732 0.046415 -0.442090 3 6 0 -0.786139 -1.182601 0.212982 4 6 0 0.786321 -1.181878 0.213881 5 6 0 1.411516 0.046669 -0.442398 6 6 0 1.733117 1.143316 0.195941 7 1 0 -1.592431 1.249567 1.264247 8 1 0 -1.560113 -0.016408 -1.514943 9 1 0 1.559373 -0.016842 -1.515283 10 1 0 1.592936 1.250781 1.263159 11 1 0 2.156038 1.999170 -0.311296 12 1 0 -2.156301 1.998778 -0.309544 13 1 0 -1.140854 -2.075358 -0.297960 14 1 0 -1.130420 -1.245530 1.242593 15 1 0 1.129531 -1.242740 1.243969 16 1 0 1.142398 -2.075183 -0.295168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309021 0.000000 3 C 2.510753 1.526750 0.000000 4 C 3.428014 2.602007 1.572461 0.000000 5 C 3.390971 2.823249 2.601983 1.526728 0.000000 6 C 3.466213 3.391217 3.428824 2.510632 1.309022 7 H 1.081738 2.095665 2.769604 3.560008 3.658320 8 H 2.074671 1.084886 2.223683 3.138934 3.159892 9 H 3.888040 3.159622 3.138044 2.223719 1.084886 10 H 3.494395 3.658743 3.561491 2.769376 2.095644 11 H 4.014642 4.069317 4.365197 3.502999 2.093743 12 H 1.081036 2.093722 3.503076 4.364581 4.069115 13 H 3.309304 2.143845 1.088071 2.185015 3.322417 14 H 2.675803 2.141591 1.087469 2.176281 3.312161 15 H 3.870516 3.311002 2.176314 1.087464 2.141477 16 H 4.343424 3.323605 2.184989 1.088079 2.143912 6 7 8 9 10 6 C 0.000000 7 H 3.494544 0.000000 8 H 3.888117 3.054118 0.000000 9 H 2.074715 4.389014 3.119486 0.000000 10 H 1.081736 3.185368 4.389230 3.054134 0.000000 11 H 1.081036 4.134642 4.395578 2.422787 1.831961 12 H 4.014337 1.831962 2.422685 4.395766 4.133965 13 H 4.343214 3.701288 2.428189 3.607019 4.579727 14 H 3.873230 2.537603 3.049489 4.043580 3.694409 15 H 2.675059 3.690675 4.043473 3.049764 2.536288 16 H 3.308908 4.578759 3.609706 2.428851 3.700460 11 12 13 14 15 11 H 0.000000 12 H 4.312339 0.000000 13 H 5.241322 4.198791 0.000000 14 H 4.872726 3.739932 1.749865 0.000000 15 H 3.739325 4.870064 2.868003 2.259953 0.000000 16 H 4.198581 5.242021 2.283254 2.866834 1.749877 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): 4.7675461 2.8493361 2.0435110 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0303520084 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000046 0.000065 Rot= 1.000000 -0.000065 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191765. 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) = -230.164042924 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180085. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.09D-05 2.47D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.65D-07 1.36D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.85D-09 8.27D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.25D-12 3.04D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.40D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 245 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 -0.002236502 -0.000877573 -0.000021543 2 6 0.000078179 0.000529919 -0.000148442 3 6 0.000012509 0.000358401 0.000171726 4 6 -0.000014985 0.000365316 0.000187582 5 6 -0.000077729 0.000526179 -0.000147621 6 6 0.002238815 -0.000874097 -0.000034192 7 1 -0.000424540 -0.000166759 -0.000218299 8 1 0.000228516 0.000124284 0.000187960 9 1 -0.000228006 0.000122766 0.000187120 10 1 0.000424228 -0.000165342 -0.000218447 11 1 0.000187449 -0.000048079 -0.000018536 12 1 -0.000187008 -0.000047563 -0.000016769 13 1 0.000000054 0.000020144 0.000032610 14 1 -0.000006179 0.000054495 0.000009397 15 1 0.000004135 0.000057460 0.000010856 16 1 0.000001064 0.000020451 0.000036599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238815 RMS 0.000526219 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 = 0.000000307 at pt 39 Maximum DWI gradient std dev = 0.064013147 at pt 71 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 8.30681 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756120 1.136644 0.196898 2 6 0 -1.409823 0.048943 -0.443764 3 6 0 -0.785996 -1.179022 0.214673 4 6 0 0.786148 -1.178224 0.215742 5 6 0 1.409617 0.049156 -0.444068 6 6 0 1.756160 1.137322 0.195672 7 1 0 -1.638921 1.236451 1.267640 8 1 0 -1.535382 -0.007277 -1.519909 9 1 0 1.534688 -0.007910 -1.520225 10 1 0 1.639407 1.237844 1.266394 11 1 0 2.177562 1.992592 -0.313819 12 1 0 -2.177761 1.992242 -0.311842 13 1 0 -1.140965 -2.072711 -0.294631 14 1 0 -1.131139 -1.239138 1.244115 15 1 0 1.130005 -1.235965 1.245745 16 1 0 1.142669 -2.072562 -0.291353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308993 0.000000 3 C 2.510729 1.526629 0.000000 4 C 3.438327 2.600610 1.572144 0.000000 5 C 3.408131 2.819440 2.600591 1.526605 0.000000 6 C 3.512281 3.408357 3.439239 2.510594 1.308994 7 H 1.081751 2.095606 2.769608 3.580237 3.692316 8 H 2.074779 1.084903 2.223362 3.126196 3.135863 9 H 3.884318 3.135625 3.125211 2.223405 1.084902 10 H 3.561414 3.692686 3.581890 2.769351 2.095582 11 H 4.057996 4.082155 4.372769 3.502933 2.093717 12 H 1.081039 2.093692 3.503019 4.372065 4.081954 13 H 3.304539 2.143814 1.088152 2.185029 3.321162 14 H 2.670506 2.141436 1.087423 2.176522 3.311360 15 H 3.880602 3.310008 2.176559 1.087418 2.141305 16 H 4.352053 3.322533 2.185000 1.088161 2.143891 6 7 8 9 10 6 C 0.000000 7 H 3.561673 0.000000 8 H 3.884273 3.054179 0.000000 9 H 2.074828 4.403682 3.070070 0.000000 10 H 1.081749 3.278329 4.403760 3.054196 0.000000 11 H 1.081040 4.199798 4.386352 2.422955 1.832028 12 H 4.057609 1.832029 2.422841 4.386693 4.198894 13 H 4.351786 3.693129 2.433699 3.595080 4.596416 14 H 3.883721 2.527239 3.052986 4.032881 3.716431 15 H 2.669685 3.712179 4.032717 3.053273 2.525797 16 H 3.304077 4.595353 3.598154 2.434460 3.692169 11 12 13 14 15 11 H 0.000000 12 H 4.355324 0.000000 13 H 5.247826 4.195127 0.000000 14 H 4.880444 3.736072 1.750051 0.000000 15 H 3.735398 4.877368 2.868833 2.261147 0.000000 16 H 4.194876 5.248648 2.283636 2.867483 1.750064 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): 4.7944745 2.8138808 2.0317002 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8247398157 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000052 0.000048 Rot= 1.000000 -0.000076 0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191767. 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) = -230.164376879 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180089. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.75D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.11D-05 2.49D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.36D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.83D-09 8.21D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.26D-12 3.04D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.47D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 244 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 -0.002050258 -0.000852775 -0.000038897 2 6 0.000062085 0.000531228 -0.000110250 3 6 0.000012045 0.000333578 0.000155990 4 6 -0.000014791 0.000341167 0.000173981 5 6 -0.000061084 0.000526219 -0.000109314 6 6 0.002052351 -0.000848766 -0.000053324 7 1 -0.000388842 -0.000162863 -0.000233748 8 1 0.000207643 0.000122931 0.000202855 9 1 -0.000206894 0.000121075 0.000201415 10 1 0.000388311 -0.000161163 -0.000233413 11 1 0.000173076 -0.000044735 -0.000017907 12 1 -0.000172600 -0.000044091 -0.000015859 13 1 0.000000444 0.000019447 0.000027771 14 1 -0.000006509 0.000047842 0.000008360 15 1 0.000004201 0.000051162 0.000010057 16 1 0.000000822 0.000019744 0.000032282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052351 RMS 0.000488921 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 = 0.000000302 at pt 41 Maximum DWI gradient std dev = 0.070751199 at pt 71 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 = 0.27784 NET REACTION COORDINATE UP TO THIS POINT = 8.58464 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779122 1.130429 0.196568 2 6 0 -1.407978 0.051632 -0.445173 3 6 0 -0.785856 -1.175400 0.216319 4 6 0 0.785971 -1.174513 0.217599 5 6 0 1.407791 0.051788 -0.445474 6 6 0 1.779180 1.131150 0.195179 7 1 0 -1.685300 1.222804 1.270275 8 1 0 -1.510945 0.002371 -1.524059 9 1 0 1.510331 0.001479 -1.524350 10 1 0 1.685740 1.224423 1.268839 11 1 0 2.199151 1.985854 -0.316445 12 1 0 -2.199273 1.985562 -0.314190 13 1 0 -1.141018 -2.069887 -0.291624 14 1 0 -1.131917 -1.233049 1.245549 15 1 0 1.130482 -1.229408 1.247494 16 1 0 1.142915 -2.069775 -0.287743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308963 0.000000 3 C 2.510741 1.526505 0.000000 4 C 3.448609 2.599252 1.571828 0.000000 5 C 3.425216 2.815769 2.599240 1.526479 0.000000 6 C 3.558303 3.425403 3.449642 2.510587 1.308964 7 H 1.081750 2.095546 2.769694 3.600338 3.725894 8 H 2.074847 1.084907 2.223019 3.113559 3.112043 9 H 3.880282 3.111859 3.112466 2.223070 1.084905 10 H 3.628205 3.726173 3.602185 2.769401 2.095518 11 H 4.101414 4.095017 4.380369 3.502884 2.093683 12 H 1.081042 2.093655 3.502980 4.379561 4.094830 13 H 3.299626 2.143755 1.088234 2.185015 3.319880 14 H 2.665570 2.141297 1.087380 2.176787 3.310662 15 H 3.890896 3.309073 2.176829 1.087375 2.141145 16 H 4.360524 3.321477 2.184981 1.088244 2.143844 6 7 8 9 10 6 C 0.000000 7 H 3.628616 0.000000 8 H 3.880057 3.054204 0.000000 9 H 2.074902 4.417423 3.021276 0.000000 10 H 1.081747 3.371041 4.417294 3.054221 0.000000 11 H 1.081043 4.264843 4.376911 2.423067 1.832073 12 H 4.100923 1.832075 2.422938 4.377469 4.263642 13 H 4.360180 3.684777 2.439261 3.583269 4.612817 14 H 3.894509 2.517549 3.056247 4.022172 3.738837 15 H 2.664659 3.733964 4.021929 3.056548 2.515959 16 H 3.299086 4.611649 3.586815 2.440140 3.683660 11 12 13 14 15 11 H 0.000000 12 H 4.398425 0.000000 13 H 5.254177 4.191310 0.000000 14 H 4.888473 3.732491 1.750223 0.000000 15 H 3.731737 4.884890 2.869668 2.262403 0.000000 16 H 4.191012 5.255158 2.283936 2.868093 1.750236 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): 4.8230121 2.7789084 2.0197656 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6246179274 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000062 0.000034 Rot= 1.000000 -0.000085 0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191707. 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) = -230.164685698 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180005. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.75D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.12D-05 2.50D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.37D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.81D-09 8.12D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.26D-12 3.04D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.55D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 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 -0.001883480 -0.000826033 -0.000055454 2 6 0.000030252 0.000526492 -0.000071958 3 6 0.000011111 0.000313251 0.000138989 4 6 -0.000014181 0.000321691 0.000159653 5 6 -0.000028605 0.000519842 -0.000070947 6 6 0.001885330 -0.000821303 -0.000072055 7 1 -0.000352083 -0.000156668 -0.000240283 8 1 0.000182947 0.000119120 0.000209044 9 1 -0.000181944 0.000116836 0.000206817 10 1 0.000351320 -0.000154610 -0.000239299 11 1 0.000161817 -0.000042371 -0.000017679 12 1 -0.000161309 -0.000041560 -0.000015291 13 1 0.000000992 0.000018917 0.000023241 14 1 -0.000006469 0.000041717 0.000007404 15 1 0.000003840 0.000045490 0.000009411 16 1 0.000000460 0.000019190 0.000028409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885330 RMS 0.000454773 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 = 0.000000293 at pt 45 Maximum DWI gradient std dev = 0.075974427 at pt 71 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 = 0.27784 NET REACTION COORDINATE UP TO THIS POINT = 8.86248 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802172 1.124031 0.196064 2 6 0 -1.406373 0.054456 -0.446316 3 6 0 -0.785724 -1.171703 0.217891 4 6 0 0.785795 -1.170707 0.219435 5 6 0 1.406217 0.054533 -0.446615 6 6 0 1.802243 1.124802 0.194472 7 1 0 -1.731331 1.208726 1.272154 8 1 0 -1.487276 0.012406 -1.527378 9 1 0 1.486787 0.011174 -1.527647 10 1 0 1.731685 1.210635 1.270486 11 1 0 2.221070 1.978880 -0.319136 12 1 0 -2.221100 1.978667 -0.316533 13 1 0 -1.140982 -2.066875 -0.288952 14 1 0 -1.132730 -1.227258 1.246876 15 1 0 1.130917 -1.223033 1.249217 16 1 0 1.143119 -2.066817 -0.284314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308931 0.000000 3 C 2.510784 1.526381 0.000000 4 C 3.458893 2.598047 1.571520 0.000000 5 C 3.442474 2.812590 2.598043 1.526354 0.000000 6 C 3.604415 3.442595 3.460065 2.510607 1.308933 7 H 1.081740 2.095489 2.769853 3.620199 3.759061 8 H 2.074878 1.084900 2.222668 3.101284 3.089033 9 H 3.876453 3.088936 3.100065 2.222729 1.084897 10 H 3.694595 3.759198 3.622269 2.769513 2.095457 11 H 4.145200 4.108276 4.388095 3.502852 2.093645 12 H 1.081045 2.093612 3.502962 4.387167 4.108120 13 H 3.294585 2.143651 1.088316 2.184959 3.318652 14 H 2.661000 2.141161 1.087341 2.177056 3.310159 15 H 3.901391 3.308270 2.177104 1.087336 2.140984 16 H 4.368869 3.320535 2.184920 1.088328 2.143756 6 7 8 9 10 6 C 0.000000 7 H 3.695211 0.000000 8 H 3.875967 3.054197 0.000000 9 H 2.074939 4.430497 2.974063 0.000000 10 H 1.081736 3.463017 4.430068 3.054215 0.000000 11 H 1.081045 4.329760 4.367917 2.423126 1.832102 12 H 4.144575 1.832105 2.422978 4.368782 4.328166 13 H 4.368417 3.676292 2.444796 3.571809 4.628837 14 H 3.905612 2.508582 3.059241 4.011678 3.761483 15 H 2.659981 3.755854 4.011324 3.059556 2.506814 16 H 3.293951 4.627552 3.575942 2.445819 3.674984 11 12 13 14 15 11 H 0.000000 12 H 4.442171 0.000000 13 H 5.260460 4.187341 0.000000 14 H 4.896907 3.729176 1.750369 0.000000 15 H 3.728326 4.892696 2.870463 2.263652 0.000000 16 H 4.186987 5.261649 2.284106 2.868605 1.750382 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): 4.8533161 2.7441112 2.0075604 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4258845534 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000076 0.000022 Rot= 1.000000 -0.000092 0.000003 0.000000 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191649. 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) = -230.164970546 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.74D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.13D-05 2.52D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.37D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.79D-09 8.03D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.25D-12 3.03D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.63D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 243 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 -0.001727858 -0.000796896 -0.000070319 2 6 -0.000010115 0.000516738 -0.000035527 3 6 0.000009755 0.000295570 0.000121538 4 6 -0.000013234 0.000305131 0.000145639 5 6 0.000012512 0.000507962 -0.000034476 6 6 0.001729475 -0.000791186 -0.000089638 7 1 -0.000315124 -0.000148827 -0.000239444 8 1 0.000156647 0.000113592 0.000208178 9 1 -0.000155374 0.000110760 0.000204932 10 1 0.000314122 -0.000146311 -0.000237604 11 1 0.000152166 -0.000040630 -0.000017801 12 1 -0.000151629 -0.000039597 -0.000014993 13 1 0.000001613 0.000018448 0.000019058 14 1 -0.000006187 0.000036097 0.000006484 15 1 0.000003153 0.000040467 0.000008897 16 1 0.000000079 0.000018681 0.000025075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729475 RMS 0.000422400 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 = 0.000000276 at pt 47 Maximum DWI gradient std dev = 0.079946149 at pt 71 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 9.14031 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825310 1.117447 0.195413 2 6 0 -1.405134 0.057392 -0.447201 3 6 0 -0.785604 -1.167904 0.219364 4 6 0 0.785621 -1.166773 0.221247 5 6 0 1.405027 0.057359 -0.447501 6 6 0 1.825387 1.118281 0.193563 7 1 0 -1.776826 1.194287 1.273314 8 1 0 -1.464712 0.022735 -1.529893 9 1 0 1.464412 0.021048 -1.530146 10 1 0 1.777042 1.196574 1.271361 11 1 0 2.243497 1.971613 -0.321873 12 1 0 -2.243415 1.971504 -0.318825 13 1 0 -1.140830 -2.063670 -0.286627 14 1 0 -1.133564 -1.221759 1.248081 15 1 0 1.131270 -1.216788 1.250930 16 1 0 1.143272 -2.063690 -0.281014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308899 0.000000 3 C 2.510855 1.526263 0.000000 4 C 3.469192 2.597078 1.571226 0.000000 5 C 3.460087 2.810161 2.597083 1.526233 0.000000 6 C 3.650698 3.460105 3.470530 2.510648 1.308901 7 H 1.081724 2.095437 2.770069 3.639724 3.791834 8 H 2.074875 1.084884 2.222321 3.089567 3.067275 9 H 3.873230 3.067309 3.088197 2.222398 1.084880 10 H 3.760435 3.791759 3.642061 2.769669 2.095398 11 H 4.189555 4.122191 4.396016 3.502835 2.093605 12 H 1.081048 2.093566 3.502962 4.394943 4.122091 13 H 3.289435 2.143490 1.088398 2.184851 3.317534 14 H 2.656785 2.141019 1.087307 2.177311 3.309923 15 H 3.912050 3.307647 2.177366 1.087300 2.140809 16 H 4.377111 3.319787 2.184805 1.088412 2.143615 6 7 8 9 10 6 C 0.000000 7 H 3.761327 0.000000 8 H 3.872374 3.054165 0.000000 9 H 2.074945 4.443141 2.929125 0.000000 10 H 1.081718 3.553870 4.442285 3.054184 0.000000 11 H 1.081049 4.394526 4.359846 2.423139 1.832119 12 H 4.188756 1.832124 2.422967 4.361142 4.392412 13 H 4.376510 3.667723 2.450245 3.560853 4.644405 14 H 3.917038 2.500340 3.061955 4.001574 3.784245 15 H 2.655630 3.777672 4.001065 3.062288 2.498350 16 H 3.288685 4.642987 3.565733 2.451448 3.666177 11 12 13 14 15 11 H 0.000000 12 H 4.486913 0.000000 13 H 5.266728 4.183224 0.000000 14 H 4.905805 3.726110 1.750485 0.000000 15 H 3.725139 4.900799 2.871189 2.264841 0.000000 16 H 4.182803 5.268195 2.284109 2.868966 1.750497 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): 4.8854981 2.7092989 1.9949978 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2256044827 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000092 0.000012 Rot= 1.000000 -0.000097 0.000003 -0.000001 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191649. 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) = -230.165232190 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.73D-02 5.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.12D-05 2.53D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.38D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.76D-09 7.94D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.24D-12 3.02D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.70D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 243 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 -0.001578104 -0.000765151 -0.000082683 2 6 -0.000053016 0.000503030 -0.000002538 3 6 0.000008047 0.000279024 0.000104137 4 6 -0.000012071 0.000290113 0.000132780 5 6 0.000056277 0.000491471 -0.000001472 6 6 0.001579542 -0.000758094 -0.000105500 7 1 -0.000278843 -0.000139942 -0.000233071 8 1 0.000130570 0.000107012 0.000202173 9 1 -0.000129008 0.000103463 0.000197593 10 1 0.000277595 -0.000136825 -0.000230097 11 1 0.000143034 -0.000039287 -0.000018139 12 1 -0.000142467 -0.000037946 -0.000014800 13 1 0.000002251 0.000017957 0.000015204 14 1 -0.000005791 0.000030933 0.000005556 15 1 0.000002230 0.000036105 0.000008509 16 1 -0.000000245 0.000018137 0.000022350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579542 RMS 0.000391019 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 = 0.000000269 at pt 13 Maximum DWI gradient std dev = 0.083034350 at pt 71 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 9.41814 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848549 1.110676 0.194646 2 6 0 -1.404340 0.060429 -0.447846 3 6 0 -0.785501 -1.163988 0.220716 4 6 0 0.785448 -1.162685 0.223046 5 6 0 1.404306 0.060240 -0.448151 6 6 0 1.848626 1.111590 0.192463 7 1 0 -1.821652 1.179527 1.273822 8 1 0 -1.443462 0.033300 -1.531663 9 1 0 1.443436 0.030996 -1.531908 10 1 0 1.821657 1.182318 1.271508 11 1 0 2.266530 1.964010 -0.324656 12 1 0 -2.266306 1.964045 -0.321023 13 1 0 -1.140539 -2.060270 -0.284668 14 1 0 -1.134425 -1.216549 1.249142 15 1 0 1.131497 -1.210598 1.252661 16 1 0 1.143378 -2.060402 -0.277767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308868 0.000000 3 C 2.510946 1.526150 0.000000 4 C 3.479500 2.596397 1.570952 0.000000 5 C 3.478171 2.808647 2.596416 1.526118 0.000000 6 C 3.697175 3.478034 3.481045 2.510699 1.308871 7 H 1.081704 2.095392 2.770325 3.658833 3.824239 8 H 2.074844 1.084862 2.221992 3.078543 3.047049 9 H 3.870899 3.047275 3.076985 2.222090 1.084856 10 H 3.825594 3.823856 3.661501 2.769845 2.095345 11 H 4.234587 4.136917 4.404168 3.502827 2.093566 12 H 1.081052 2.093519 3.502978 4.402914 4.136910 13 H 3.284193 2.143265 1.088479 2.184687 3.316554 14 H 2.652906 2.140863 1.087276 2.177542 3.310008 15 H 3.922803 3.307220 2.177605 1.087269 2.140612 16 H 4.385264 3.319295 2.184633 1.088496 2.143417 6 7 8 9 10 6 C 0.000000 7 H 3.826864 0.000000 8 H 3.869517 3.054113 0.000000 9 H 2.074926 4.455563 2.886899 0.000000 10 H 1.081697 3.643310 4.454101 3.054134 0.000000 11 H 1.081053 4.459122 4.352993 2.423114 1.832128 12 H 4.233557 1.832134 2.422910 4.354894 4.456309 13 H 4.384456 3.659111 2.455564 3.550482 4.659470 14 H 3.928790 2.492804 3.064393 3.991988 3.807030 15 H 2.651575 3.799241 3.991261 3.064749 2.490526 16 H 3.283294 4.657894 3.556345 2.456999 3.657260 11 12 13 14 15 11 H 0.000000 12 H 4.532837 0.000000 13 H 5.273001 4.178969 0.000000 14 H 4.915209 3.723271 1.750565 0.000000 15 H 3.722145 4.909165 2.871841 2.265932 0.000000 16 H 4.178463 5.274845 2.283928 2.869134 1.750577 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): 4.9196258 2.6743852 1.9820434 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0219528150 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000108 0.000004 Rot= 1.000000 -0.000101 0.000005 -0.000001 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191605. 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) = -230.165471225 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179864. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.72D-02 5.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.11D-05 2.54D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.39D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.74D-09 7.86D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.24D-12 3.02D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.76D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 243 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 -0.001431258 -0.000730929 -0.000091907 2 6 -0.000093760 0.000486539 0.000025964 3 6 0.000006058 0.000262408 0.000086969 4 6 -0.000010839 0.000275638 0.000121780 5 6 0.000098038 0.000471261 0.000027045 6 6 0.001432625 -0.000721989 -0.000119373 7 1 -0.000243999 -0.000130550 -0.000223096 8 1 0.000106074 0.000099955 0.000192981 9 1 -0.000104192 0.000095446 0.000186608 10 1 0.000242498 -0.000126623 -0.000218582 11 1 0.000133710 -0.000038189 -0.000018562 12 1 -0.000133111 -0.000036413 -0.000014532 13 1 0.000002883 0.000017394 0.000011605 14 1 -0.000005407 0.000026132 0.000004560 15 1 0.000001134 0.000032411 0.000008248 16 1 -0.000000452 0.000017509 0.000020291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432625 RMS 0.000360247 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 = 0.000000269 at pt 13 Maximum DWI gradient std dev = 0.085672986 at pt 71 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 9.69597 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871881 1.103715 0.193800 2 6 0 -1.404027 0.063562 -0.448272 3 6 0 -0.785421 -1.159951 0.221921 4 6 0 0.785275 -1.158419 0.224857 5 6 0 1.404101 0.063151 -0.448589 6 6 0 1.871949 1.104734 0.191172 7 1 0 -1.865728 1.164451 1.273760 8 1 0 -1.423610 0.044089 -1.532757 9 1 0 1.423981 0.040926 -1.533007 10 1 0 1.865417 1.167932 1.270978 11 1 0 2.290201 1.956041 -0.327505 12 1 0 -2.289790 1.956278 -0.323086 13 1 0 -1.140082 -2.056672 -0.283123 14 1 0 -1.135336 -1.211647 1.250026 15 1 0 1.131551 -1.204367 1.254457 16 1 0 1.143457 -2.056966 -0.274467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308840 0.000000 3 C 2.511050 1.526046 0.000000 4 C 3.489798 2.596032 1.570699 0.000000 5 C 3.496784 2.808128 2.596067 1.526010 0.000000 6 C 3.743831 3.496419 3.491611 2.510747 1.308843 7 H 1.081684 2.095356 2.770608 3.677463 3.856310 8 H 2.074790 1.084837 2.221687 3.068290 3.028486 9 H 3.869638 3.028993 3.066486 2.221814 1.084828 10 H 3.889967 3.855480 3.680557 2.770016 2.095296 11 H 4.280321 4.152515 4.412564 3.502822 2.093530 12 H 1.081056 2.093471 3.503005 4.411077 4.152651 13 H 3.278876 2.142973 1.088560 2.184468 3.315704 14 H 2.649343 2.140693 1.087250 2.177739 3.310459 15 H 3.933553 3.306975 2.177816 1.087242 2.140385 16 H 4.393341 3.319115 2.184401 1.088579 2.143163 6 7 8 9 10 6 C 0.000000 7 H 3.891759 0.000000 8 H 3.867506 3.054049 0.000000 9 H 2.074887 4.467935 2.847593 0.000000 10 H 1.081674 3.731148 4.465608 3.054070 0.000000 11 H 1.081057 4.523540 4.347480 2.423064 1.832131 12 H 4.278979 1.832140 2.422816 4.350239 4.519765 13 H 4.392239 3.650490 2.460726 3.540699 4.674006 14 H 3.940882 2.485936 3.066571 3.983003 3.829799 15 H 2.647774 3.820386 3.981965 3.066957 2.483272 16 H 3.277783 4.672229 3.547895 2.462471 3.648232 11 12 13 14 15 11 H 0.000000 12 H 4.579993 0.000000 13 H 5.279268 4.174589 0.000000 14 H 4.925155 3.720645 1.750609 0.000000 15 H 3.719308 4.917712 2.872436 2.266902 0.000000 16 H 4.173973 5.281636 2.283555 2.869066 1.750621 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): 4.9557300 2.6393691 1.9687059 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8140896762 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000125 -0.000003 Rot= 1.000000 -0.000105 0.000006 -0.000001 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191531. 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) = -230.165688206 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179761. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.71D-02 5.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.10D-05 2.55D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.66D-07 1.39D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.72D-09 7.78D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.23D-12 3.02D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.79D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 243 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 -0.001286012 -0.000694709 -0.000097492 2 6 -0.000129080 0.000468545 0.000049512 3 6 0.000003840 0.000244769 0.000069863 4 6 -0.000009708 0.000261079 0.000113295 5 6 0.000134593 0.000448144 0.000050643 6 6 0.001287489 -0.000683072 -0.000131368 7 1 -0.000211146 -0.000121115 -0.000211386 8 1 0.000084018 0.000092907 0.000182439 9 1 -0.000081766 0.000087073 0.000173544 10 1 0.000209380 -0.000116062 -0.000204686 11 1 0.000123813 -0.000037230 -0.000018992 12 1 -0.000123180 -0.000034815 -0.000014026 13 1 0.000003517 0.000016744 0.000008131 14 1 -0.000005148 0.000021559 0.000003413 15 1 -0.000000111 0.000029402 0.000008130 16 1 -0.000000499 0.000016780 0.000018979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287489 RMS 0.000329965 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 = 0.000000261 at pt 11 Maximum DWI gradient std dev = 0.088347429 at pt 71 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 9.97380 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895287 1.096557 0.192919 2 6 0 -1.404189 0.066801 -0.448500 3 6 0 -0.785369 -1.155801 0.222938 4 6 0 0.785094 -1.153952 0.226728 5 6 0 1.404422 0.066065 -0.448839 6 6 0 1.895330 1.097720 0.189677 7 1 0 -1.909033 1.149023 1.273224 8 1 0 -1.405128 0.055142 -1.533246 9 1 0 1.406086 0.050746 -1.533526 10 1 0 1.908250 1.153484 1.269812 11 1 0 2.314492 1.947687 -0.330473 12 1 0 -2.313825 1.948216 -0.324957 13 1 0 -1.139423 -2.052869 -0.282088 14 1 0 -1.136353 -1.207116 1.250673 15 1 0 1.131362 -1.197963 1.256390 16 1 0 1.143548 -2.053402 -0.270954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308814 0.000000 3 C 2.511162 1.525950 0.000000 4 C 3.500054 2.595984 1.570469 0.000000 5 C 3.515942 2.808611 2.596041 1.525909 0.000000 6 C 3.790618 3.515237 3.502230 2.510781 1.308818 7 H 1.081665 2.095330 2.770909 3.695561 3.888095 8 H 2.074717 1.084809 2.221411 3.058838 3.011583 9 H 3.869547 3.012505 3.056697 2.221581 1.084797 10 H 3.953458 3.886610 3.699234 2.770156 2.095253 11 H 4.326731 4.168963 4.421204 3.502812 2.093499 12 H 1.081061 2.093424 3.503040 4.419401 4.169316 13 H 3.273507 2.142613 1.088639 2.184196 3.314941 14 H 2.646079 2.140512 1.087227 2.177901 3.311325 15 H 3.944160 3.306856 2.177994 1.087217 2.140125 16 H 4.401356 3.319299 2.184110 1.088663 2.142858 6 7 8 9 10 6 C 0.000000 7 H 3.955994 0.000000 8 H 3.866323 3.053976 0.000000 9 H 2.074836 4.480410 2.811217 0.000000 10 H 1.081651 3.817287 4.476825 3.053999 0.000000 11 H 1.081063 4.587796 4.343266 2.422999 1.832131 12 H 4.324948 1.832143 2.422689 4.347271 4.582663 13 H 4.399829 3.641896 2.465706 3.531417 4.688006 14 H 3.953364 2.479705 3.068509 3.974668 3.852585 15 H 2.644179 3.840916 3.973176 3.068938 2.476498 16 H 3.272144 4.685965 3.540493 2.467885 3.639073 11 12 13 14 15 11 H 0.000000 12 H 4.628320 0.000000 13 H 5.285481 4.170101 0.000000 14 H 4.935701 3.718222 1.750619 0.000000 15 H 3.716590 4.926299 2.873020 2.267741 0.000000 16 H 4.169336 5.288600 2.282998 2.868710 1.750629 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): 4.9938133 2.6043123 1.9550255 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6019823658 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000001 -0.000142 -0.000008 Rot= 1.000000 -0.000107 0.000009 -0.000002 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191530. 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) = -230.165883711 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179759. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.69D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.07D-05 2.56D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.65D-07 1.40D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.69D-09 7.72D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.22D-12 3.04D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.81D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 244 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 -0.001142112 -0.000657262 -0.000098958 2 6 -0.000157122 0.000450412 0.000068131 3 6 0.000001395 0.000225328 0.000052210 4 6 -0.000008865 0.000246190 0.000108099 5 6 0.000164207 0.000422662 0.000069410 6 6 0.001143993 -0.000641625 -0.000142028 7 1 -0.000180587 -0.000112028 -0.000199622 8 1 0.000064795 0.000086274 0.000172164 9 1 -0.000062096 0.000078537 0.000159535 10 1 0.000178541 -0.000105348 -0.000189651 11 1 0.000113225 -0.000036353 -0.000019430 12 1 -0.000112558 -0.000032965 -0.000013143 13 1 0.000004214 0.000016042 0.000004581 14 1 -0.000005125 0.000017018 0.000001966 15 1 -0.000001551 0.000027138 0.000008175 16 1 -0.000000355 0.000015980 0.000018562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143993 RMS 0.000300224 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 = 0.000000189 at pt 18 Maximum DWI gradient std dev = 0.091571141 at pt 142 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 10.25163 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918733 1.089194 0.192068 2 6 0 -1.404785 0.070173 -0.448550 3 6 0 -0.785358 -1.151567 0.223697 4 6 0 0.784894 -1.149257 0.228745 5 6 0 1.405262 0.068947 -0.448925 6 6 0 1.918734 1.090562 0.187941 7 1 0 -1.951600 1.133157 1.272324 8 1 0 -1.387894 0.066569 -1.533194 9 1 0 1.389737 0.060336 -1.533543 10 1 0 1.950096 1.139064 1.268026 11 1 0 2.339357 1.938926 -0.333657 12 1 0 -2.338317 1.939895 -0.326545 13 1 0 -1.138499 -2.048845 -0.281763 14 1 0 -1.137586 -1.203096 1.250977 15 1 0 1.130823 -1.191189 1.258585 16 1 0 1.143722 -2.049743 -0.266975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308792 0.000000 3 C 2.511284 1.525863 0.000000 4 C 3.510214 2.596235 1.570262 0.000000 5 C 3.535635 2.810047 2.596323 1.525816 0.000000 6 C 3.837469 3.534416 3.512910 2.510786 1.308797 7 H 1.081650 2.095317 2.771228 3.713068 3.919664 8 H 2.074628 1.084781 2.221165 3.050192 2.996225 9 H 3.870692 2.997776 3.047563 2.221398 1.084764 10 H 4.015969 3.917192 3.717570 2.770238 2.095213 11 H 4.373758 4.186173 4.430083 3.502788 2.093476 12 H 1.081066 2.093377 3.503083 4.427827 4.186861 13 H 3.268113 2.142186 1.088717 2.183877 3.314167 14 H 2.643117 2.140327 1.087209 2.178023 3.312678 15 H 3.954414 3.306759 2.178144 1.087196 2.139824 16 H 4.409339 3.319925 2.183764 1.088747 2.142512 6 7 8 9 10 6 C 0.000000 7 H 4.019600 0.000000 8 H 3.865831 3.053901 0.000000 9 H 2.074780 4.493147 2.777638 0.000000 10 H 1.081629 3.901703 4.487679 3.053924 0.000000 11 H 1.081068 4.651962 4.340162 2.422933 1.832128 12 H 4.371332 1.832146 2.422531 4.346030 4.644833 13 H 4.407173 3.633381 2.470477 3.522439 4.701493 14 H 3.966359 2.474096 3.070230 3.967011 3.875537 15 H 2.640733 3.860584 3.964835 3.070721 2.470096 16 H 3.266360 4.699076 3.534284 2.473287 3.629733 11 12 13 14 15 11 H 0.000000 12 H 4.677679 0.000000 13 H 5.291549 4.165527 0.000000 14 H 4.946968 3.716009 1.750595 0.000000 15 H 3.713947 4.934699 2.873686 2.268453 0.000000 16 H 4.164549 5.295786 2.282269 2.867988 1.750604 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): 5.0338576 2.5693182 1.9410632 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3862031167 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000002 -0.000157 -0.000012 Rot= 1.000000 -0.000109 0.000013 -0.000003 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191455. 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) = -230.166058367 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.67D-02 5.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.04D-05 2.57D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.64D-07 1.40D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.67D-09 7.70D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.21D-12 3.05D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.80D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 245 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 -0.000999900 -0.000619580 -0.000095585 2 6 -0.000177250 0.000433607 0.000082172 3 6 -0.000001372 0.000203311 0.000032784 4 6 -0.000008531 0.000231127 0.000107382 5 6 0.000186444 0.000394776 0.000083800 6 6 0.001002675 -0.000597742 -0.000152435 7 1 -0.000152391 -0.000103631 -0.000189289 8 1 0.000048430 0.000080412 0.000163585 9 1 -0.000045171 0.000069819 0.000145083 10 1 0.000150057 -0.000094495 -0.000174108 11 1 0.000101997 -0.000035591 -0.000019968 12 1 -0.000101315 -0.000030655 -0.000011734 13 1 0.000005119 0.000015414 0.000000661 14 1 -0.000005441 0.000012221 -0.000000085 15 1 -0.000003343 0.000025781 0.000008376 16 1 -0.000000008 0.000015226 0.000019361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002675 RMS 0.000271195 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 = 0.000000216 at pt 9 Maximum DWI gradient std dev = 0.095940646 at pt 94 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 = 0.27783 NET REACTION COORDINATE UP TO THIS POINT = 10.52945 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942178 1.081607 0.191349 2 6 0 -1.405745 0.073736 -0.448436 3 6 0 -0.785406 -1.147307 0.224064 4 6 0 0.784651 -1.144289 0.231057 5 6 0 1.406605 0.071737 -0.448871 6 6 0 1.942105 1.083287 0.185880 7 1 0 -1.993513 1.116686 1.271199 8 1 0 -1.371696 0.078589 -1.532646 9 1 0 1.374934 0.069487 -1.533135 10 1 0 1.990868 1.124834 1.265588 11 1 0 2.364737 1.929723 -0.337237 12 1 0 -2.363124 1.931386 -0.327684 13 1 0 -1.137193 -2.044564 -0.282541 14 1 0 -1.139235 -1.199878 1.250725 15 1 0 1.129733 -1.183709 1.261261 16 1 0 1.144106 -2.046039 -0.262093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308774 0.000000 3 C 2.511424 1.525786 0.000000 4 C 3.520196 2.596753 1.570075 0.000000 5 C 3.555850 2.812351 2.596887 1.525729 0.000000 6 C 3.884287 3.553822 3.523681 2.510744 1.308779 7 H 1.081638 2.095319 2.771584 3.729893 3.951122 8 H 2.074525 1.084755 2.220943 3.042353 2.982210 9 H 3.873172 2.984755 3.038981 2.221274 1.084728 10 H 4.077341 3.947109 3.735652 2.770223 2.095172 11 H 4.421337 4.203997 4.439209 3.502739 2.093464 12 H 1.081071 2.093328 3.503137 4.436266 4.205216 13 H 3.262747 2.141690 1.088794 2.183520 3.313202 14 H 2.640486 2.140155 1.087194 2.178107 3.314655 15 H 3.963963 3.306490 2.178270 1.087178 2.139475 16 H 4.417344 3.321130 2.183365 1.088833 2.142141 6 7 8 9 10 6 C 0.000000 7 H 4.082661 0.000000 8 H 3.865750 3.053825 0.000000 9 H 2.074725 4.506367 2.746645 0.000000 10 H 1.081607 3.984393 4.497953 3.053847 0.000000 11 H 1.081075 4.716189 4.337814 2.422882 1.832123 12 H 4.417920 1.832150 2.422338 4.346591 4.705985 13 H 4.414175 3.625037 2.474982 3.513400 4.714504 14 H 3.980125 2.469145 3.071753 3.960077 3.898981 15 H 2.637359 3.878993 3.956825 3.072339 2.463928 16 H 3.260393 4.711525 3.529534 2.478765 3.620117 11 12 13 14 15 11 H 0.000000 12 H 4.727871 0.000000 13 H 5.297307 4.160904 0.000000 14 H 4.959218 3.714040 1.750543 0.000000 15 H 3.711319 4.942531 2.874604 2.269051 0.000000 16 H 4.159599 5.303289 2.281391 2.866750 1.750550 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): 5.0758193 2.5345216 1.9268949 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1677673963 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000004 -0.000171 -0.000015 Rot= 1.000000 -0.000112 0.000020 -0.000005 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191413. 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) = -230.166212894 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179597. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.65D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.99D-05 2.58D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.62D-07 1.41D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.65D-09 7.99D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.20D-12 3.07D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.77D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 245 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 -0.000860014 -0.000582894 -0.000085908 2 6 -0.000189634 0.000419875 0.000092082 3 6 -0.000004743 0.000177570 0.000009337 4 6 -0.000009002 0.000216478 0.000113384 5 6 0.000201822 0.000363335 0.000094444 6 6 0.000864559 -0.000550904 -0.000164481 7 1 -0.000126456 -0.000096287 -0.000181852 8 1 0.000034709 0.000075712 0.000158168 9 1 -0.000030742 0.000060599 0.000129820 10 1 0.000123869 -0.000083241 -0.000157816 11 1 0.000090260 -0.000035157 -0.000020804 12 1 -0.000089629 -0.000027631 -0.000009549 13 1 0.000006573 0.000015242 -0.000004040 14 1 -0.000006180 0.000006717 -0.000003461 15 1 -0.000005881 0.000025709 0.000008577 16 1 0.000000488 0.000014878 0.000022100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864559 RMS 0.000243162 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 = 0.000000184 at pt 15 Maximum DWI gradient std dev = 0.102165806 at pt 94 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 = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 10.80727 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965551 1.073771 0.190951 2 6 0 -1.406957 0.077599 -0.448161 3 6 0 -0.785552 -1.143136 0.223763 4 6 0 0.784318 -1.138962 0.233949 5 6 0 1.408457 0.074314 -0.448702 6 6 0 1.965348 1.075953 0.183323 7 1 0 -2.034893 1.099303 1.270058 8 1 0 -1.356225 0.091618 -1.531617 9 1 0 1.361780 0.077773 -1.532381 10 1 0 2.030345 1.111134 1.262378 11 1 0 2.390569 1.920007 -0.341556 12 1 0 -2.388017 1.922829 -0.328038 13 1 0 -1.135262 -2.039948 -0.285222 14 1 0 -1.141693 -1.198070 1.249492 15 1 0 1.127697 -1.174901 1.264835 16 1 0 1.144940 -2.042385 -0.255471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308759 0.000000 3 C 2.511604 1.525720 0.000000 4 C 3.529846 2.597495 1.569908 0.000000 5 C 3.576591 2.815416 2.597704 1.525648 0.000000 6 C 3.930906 3.573223 3.534605 2.510625 1.308764 7 H 1.081634 2.095342 2.772025 3.745838 3.982638 8 H 2.074402 1.084734 2.220731 3.035371 2.969255 9 H 3.877244 2.973456 3.030791 2.221223 1.084689 10 H 4.137213 3.976077 3.753629 2.770051 2.095122 11 H 4.469391 4.222207 4.448615 3.502648 2.093468 12 H 1.081076 2.093270 3.503216 4.444558 4.224309 13 H 3.257510 2.141115 1.088868 2.183140 3.311697 14 H 2.638278 2.140028 1.087186 2.178150 3.317543 15 H 3.972144 3.305689 2.178384 1.087164 2.139059 16 H 4.425480 3.323197 2.182914 1.088923 2.141773 6 7 8 9 10 6 C 0.000000 7 H 4.145294 0.000000 8 H 3.865589 3.053752 0.000000 9 H 2.074680 4.520462 2.718041 0.000000 10 H 1.081583 4.065263 4.507181 3.053767 0.000000 11 H 1.081083 4.780750 4.335633 2.422869 1.832114 12 H 4.464355 1.832158 2.422092 4.349213 4.765521 13 H 4.420650 3.617061 2.479093 3.503623 4.727098 14 H 3.995197 2.464985 3.073090 3.953982 3.923572 15 H 2.633945 3.895382 3.948934 3.073826 2.457791 16 H 3.254172 4.723218 3.526804 2.484470 3.610054 11 12 13 14 15 11 H 0.000000 12 H 4.778606 0.000000 13 H 5.302443 4.156300 0.000000 14 H 4.972999 3.712403 1.750470 0.000000 15 H 3.708611 4.949082 2.876102 2.269560 0.000000 16 H 4.154462 5.311306 2.280398 2.864694 1.750473 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): 5.1195833 2.5001092 1.9126208 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9481847553 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000007 -0.000183 -0.000019 Rot= 1.000000 -0.000114 0.000032 -0.000008 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191325. 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) = -230.166348230 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179475. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.63D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.94D-05 2.57D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.61D-07 1.41D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.62D-09 8.34D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.20D-12 3.08D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.73D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 245 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 -0.000723438 -0.000548802 -0.000066653 2 6 -0.000194619 0.000411626 0.000098051 3 6 -0.000009395 0.000145631 -0.000022284 4 6 -0.000010728 0.000203211 0.000130831 5 6 0.000211316 0.000324867 0.000101913 6 6 0.000731438 -0.000499127 -0.000181534 7 1 -0.000102594 -0.000090520 -0.000179283 8 1 0.000023340 0.000072750 0.000158040 9 1 -0.000018495 0.000050037 0.000112078 10 1 0.000099938 -0.000070869 -0.000139185 11 1 0.000078110 -0.000035662 -0.000022248 12 1 -0.000077716 -0.000023536 -0.000006025 13 1 0.000009481 0.000016758 -0.000009980 14 1 -0.000007260 -0.000000263 -0.000010161 15 1 -0.000010164 0.000027781 0.000007901 16 1 0.000000787 0.000016117 0.000028539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731438 RMS 0.000216627 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 = 0.000000167 at pt 15 Maximum DWI gradient std dev = 0.110596234 at pt 283 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 = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 11.08504 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988654 1.065663 0.191261 2 6 0 -1.408237 0.081977 -0.447717 3 6 0 -0.785870 -1.139302 0.222210 4 6 0 0.783796 -1.133110 0.237996 5 6 0 1.410874 0.076408 -0.448452 6 6 0 1.988211 1.068708 0.179918 7 1 0 -2.075811 1.080452 1.269282 8 1 0 -1.341026 0.106456 -1.530076 9 1 0 1.350694 0.084242 -1.531396 10 1 0 2.067877 1.098755 1.258114 11 1 0 2.416728 1.909646 -0.347297 12 1 0 -2.412526 1.914532 -0.326899 13 1 0 -1.132190 -2.034836 -0.291485 14 1 0 -1.145752 -1.198967 1.246375 15 1 0 1.123880 -1.163517 1.270146 16 1 0 1.146702 -2.038979 -0.245407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308746 0.000000 3 C 2.511876 1.525669 0.000000 4 C 3.538823 2.598394 1.569758 0.000000 5 C 3.597868 2.819117 2.598735 1.525572 0.000000 6 C 3.976882 3.592134 3.545789 2.510376 1.308750 7 H 1.081640 2.095398 2.772655 3.760420 4.014435 8 H 2.074247 1.084720 2.220500 3.029435 2.956987 9 H 3.883553 2.964130 3.022764 2.221276 1.084644 10 H 4.194605 4.003382 3.771719 2.769607 2.095045 11 H 4.517714 4.240380 4.458370 3.502484 2.093499 12 H 1.081081 2.093192 3.503347 4.452382 4.244039 13 H 3.252640 2.140445 1.088945 2.182765 3.308952 14 H 2.636721 2.140014 1.087192 2.178146 3.321950 15 H 3.977575 3.303623 2.178509 1.087159 2.138541 16 H 4.433954 3.326725 2.182412 1.089027 2.141466 6 7 8 9 10 6 C 0.000000 7 H 4.207508 0.000000 8 H 3.864431 3.053683 0.000000 9 H 2.074656 4.536206 2.691812 0.000000 10 H 1.081553 4.143743 4.514342 3.053679 0.000000 11 H 1.081092 4.846008 4.332571 2.422936 1.832100 12 H 4.509852 1.832174 2.421752 4.354607 4.822009 13 H 4.426184 3.609907 2.482509 3.491788 4.739312 14 H 4.012655 2.461967 3.074238 3.949035 3.950578 15 H 2.630303 3.908122 3.940791 3.075221 2.451356 16 H 3.247577 4.733891 3.527331 2.490673 3.599238 11 12 13 14 15 11 H 0.000000 12 H 4.829299 0.000000 13 H 5.306305 4.151870 0.000000 14 H 4.989441 3.711305 1.750393 0.000000 15 H 3.705659 4.952889 2.878844 2.270033 0.000000 16 H 4.149095 5.320244 2.279362 2.861185 1.750387 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): 5.1647482 2.4664577 1.8984280 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7302978590 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000012 -0.000192 -0.000022 Rot= 1.000000 -0.000116 0.000055 -0.000015 Ang= -0.01 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191265. 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) = -230.166465996 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179391. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.61D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.88D-05 2.60D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.58D-07 1.41D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.59D-09 8.63D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.19D-12 3.09D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.74D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 244 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 -0.000592687 -0.000519126 -0.000030263 2 6 -0.000191479 0.000412093 0.000099255 3 6 -0.000017036 0.000100861 -0.000069753 4 6 -0.000014352 0.000191879 0.000170511 5 6 0.000215532 0.000270365 0.000106103 6 6 0.000607469 -0.000436801 -0.000209687 7 1 -0.000080746 -0.000087195 -0.000184996 8 1 0.000014173 0.000072479 0.000167218 9 1 -0.000008300 0.000036178 0.000088155 10 1 0.000078572 -0.000055710 -0.000114413 11 1 0.000065445 -0.000038679 -0.000024609 12 1 -0.000065747 -0.000017948 0.000000302 13 1 0.000016634 0.000024413 -0.000016859 14 1 -0.000007615 -0.000010031 -0.000026623 15 1 -0.000019057 0.000033938 0.000002232 16 1 -0.000000808 0.000023284 0.000043427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607469 RMS 0.000192804 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 = 0.000000165 at pt 7 Maximum DWI gradient std dev = 0.122403715 at pt 141 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 = 0.27756 NET REACTION COORDINATE UP TO THIS POINT = 11.36260 # 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 -2.010783 1.057357 0.193050 2 6 0 -1.409240 0.087227 -0.447074 3 6 0 -0.786497 -1.136355 0.218232 4 6 0 0.782883 -1.126474 0.244287 5 6 0 1.413990 0.077421 -0.448181 6 6 0 2.009871 1.061966 0.175011 7 1 0 -2.115771 1.059315 1.269602 8 1 0 -1.325529 0.124471 -1.527919 9 1 0 1.342843 0.086797 -1.530392 10 1 0 2.101521 1.089531 1.252278 11 1 0 2.442662 1.898501 -0.355737 12 1 0 -2.435430 1.907234 -0.322833 13 1 0 -1.126932 -2.028939 -0.304647 14 1 0 -1.152922 -1.205186 1.239545 15 1 0 1.116616 -1.147202 1.278773 16 1 0 1.150283 -2.036248 -0.228592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308727 0.000000 3 C 2.512347 1.525645 0.000000 4 C 3.546310 2.599318 1.569627 0.000000 5 C 3.619464 2.823247 2.599904 1.525506 0.000000 6 C 4.020697 3.609353 3.557268 2.509893 1.308729 7 H 1.081661 2.095499 2.773682 3.772418 4.046492 8 H 2.074026 1.084722 2.220199 3.025059 2.944998 9 H 3.893463 2.957624 3.014610 2.221501 1.084589 10 H 4.246651 4.027140 3.790049 2.768669 2.094905 11 H 4.565288 4.257488 4.468474 3.502194 2.093572 12 H 1.081088 2.093066 3.503593 4.458985 4.264031 13 H 3.248711 2.139659 1.089038 2.182467 3.303579 14 H 2.636319 2.140260 1.087238 2.178090 3.329044 15 H 3.977373 3.298835 2.178693 1.087184 2.137873 16 H 4.443030 3.332872 2.181874 1.089168 2.141344 6 7 8 9 10 6 C 0.000000 7 H 4.268378 0.000000 8 H 3.860539 3.053611 0.000000 9 H 2.074676 4.554972 2.668640 0.000000 10 H 1.081510 4.217435 4.517246 3.053576 0.000000 11 H 1.081108 4.911747 4.326714 2.423157 1.832082 12 H 4.552255 1.832211 2.421230 4.364349 4.871708 13 H 4.429819 3.604632 2.484555 3.475425 4.750977 14 H 4.034411 2.460883 3.075165 3.945962 3.982121 15 H 2.626141 3.913709 3.931761 3.076580 2.444118 16 H 3.240481 4.742805 3.533639 2.497815 3.587245 11 12 13 14 15 11 H 0.000000 12 H 4.878210 0.000000 13 H 5.307484 4.148007 0.000000 14 H 5.010591 3.711201 1.750364 0.000000 15 H 3.702206 4.950934 2.884126 2.270617 0.000000 16 H 4.143508 5.330785 2.278496 2.854969 1.750340 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): 5.2097561 2.4346855 1.8848496 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5219539108 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000022 -0.000190 -0.000025 Rot= 1.000000 -0.000113 0.000100 -0.000028 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191202. 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) = -230.166570272 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179301. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.59D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.79D-05 2.61D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.54D-07 1.40D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.56D-09 8.89D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.20D-12 3.08D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.69D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 244 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 -0.000477637 -0.000492452 0.000039516 2 6 -0.000174737 0.000421502 0.000091919 3 6 -0.000032138 0.000024682 -0.000145216 4 6 -0.000020309 0.000177976 0.000256855 5 6 0.000213074 0.000178343 0.000103840 6 6 0.000504270 -0.000350460 -0.000257963 7 1 -0.000061908 -0.000087242 -0.000203080 8 1 0.000007944 0.000075906 0.000191833 9 1 -0.000000502 0.000014739 0.000053791 10 1 0.000060973 -0.000034287 -0.000078555 11 1 0.000051772 -0.000047869 -0.000027322 12 1 -0.000053465 -0.000011381 0.000013333 13 1 0.000037002 0.000054267 -0.000019198 14 1 -0.000001683 -0.000024067 -0.000074151 15 1 -0.000041171 0.000048188 -0.000025437 16 1 -0.000011484 0.000052156 0.000079835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504270 RMS 0.000175850 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 = 0.000000158 at pt 11 Maximum DWI gradient std dev = 0.139364951 at pt 377 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 = 0.27673 NET REACTION COORDINATE UP TO THIS POINT = 11.63933 # 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 -2.029956 1.049355 0.197300 2 6 0 -1.409438 0.093584 -0.446205 3 6 0 -0.787537 -1.135164 0.210364 4 6 0 0.781287 -1.118986 0.254015 5 6 0 1.417873 0.076410 -0.447992 6 6 0 2.028175 1.056626 0.167961 7 1 0 -2.152270 1.035777 1.271963 8 1 0 -1.309646 0.146678 -1.525033 9 1 0 1.340309 0.082238 -1.529742 10 1 0 2.126951 1.086574 1.244490 11 1 0 2.466435 1.886862 -0.368216 12 1 0 -2.454009 1.902304 -0.314011 13 1 0 -1.118132 -2.022023 -0.328626 14 1 0 -1.164831 -1.220031 1.226646 15 1 0 1.103819 -1.123414 1.292353 16 1 0 1.156576 -2.034822 -0.201155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308679 0.000000 3 C 2.513145 1.525669 0.000000 4 C 3.550776 2.599983 1.569515 0.000000 5 C 3.640130 2.827363 2.600995 1.525460 0.000000 6 C 4.058243 3.622406 3.568469 2.509068 1.308697 7 H 1.081686 2.095621 2.775333 3.779547 4.077321 8 H 2.073669 1.084734 2.219756 3.023065 2.933311 9 H 3.908539 2.955552 3.006287 2.221989 1.084543 10 H 4.286942 4.043578 3.807857 2.767011 2.094688 11 H 4.608553 4.271336 4.478362 3.501716 2.093701 12 H 1.081103 2.092862 3.504042 4.462958 4.282909 13 H 3.246750 2.138803 1.089184 2.182370 3.293780 14 H 2.637822 2.140992 1.087374 2.177979 3.339989 15 H 3.967444 3.289396 2.179006 1.087287 2.137056 16 H 4.452516 3.342841 2.181355 1.089393 2.141613 6 7 8 9 10 6 C 0.000000 7 H 4.323814 0.000000 8 H 3.851659 3.053473 0.000000 9 H 2.074797 4.577870 2.650742 0.000000 10 H 1.081467 4.279611 4.512634 3.053500 0.000000 11 H 1.081133 4.974632 4.315699 2.423627 1.832084 12 H 4.586659 1.832274 2.420406 4.380353 4.907091 13 H 4.429890 3.602981 2.484216 3.451742 4.761159 14 H 4.061928 2.462876 3.075809 3.945795 4.019524 15 H 2.621310 3.906998 3.921175 3.077945 2.435803 16 H 3.233107 4.748380 3.548781 2.506161 3.574161 11 12 13 14 15 11 H 0.000000 12 H 4.920766 0.000000 13 H 5.303779 4.145495 0.000000 14 H 5.038100 3.712759 1.750498 0.000000 15 H 3.698104 4.938979 2.893465 2.271656 0.000000 16 H 4.138024 5.343222 2.278313 2.844543 1.750433 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): 5.2500911 2.4076853 1.8732646 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3435076819 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000039 -0.000163 -0.000028 Rot= 1.000000 -0.000098 0.000170 -0.000049 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191146. 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) = -230.166672354 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179225. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.57D-02 5.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.66D-05 2.63D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.49D-07 1.38D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.52D-09 9.12D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.22D-12 3.14D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.63D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 244 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 -0.000406785 -0.000453991 0.000160552 2 6 -0.000129548 0.000423704 0.000070744 3 6 -0.000061775 -0.000112621 -0.000258137 4 6 -0.000028966 0.000146730 0.000423954 5 6 0.000204178 0.000024455 0.000085164 6 6 0.000441883 -0.000229446 -0.000328273 7 1 -0.000051104 -0.000089532 -0.000222993 8 1 0.000008323 0.000081910 0.000225958 9 1 0.000005826 -0.000018922 0.000022940 10 1 0.000047541 -0.000003841 -0.000044979 11 1 0.000037625 -0.000066703 -0.000027325 12 1 -0.000039223 -0.000009149 0.000039501 13 1 0.000087290 0.000139023 0.000000115 14 1 0.000023928 -0.000040707 -0.000193152 15 1 -0.000091792 0.000074343 -0.000112446 16 1 -0.000047404 0.000134747 0.000158379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453991 RMS 0.000180329 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 = 0.000000194 at pt 15 Maximum DWI gradient std dev = 0.200251404 at pt 56 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 = 0.27539 NET REACTION COORDINATE UP TO THIS POINT = 11.91472 # 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 -2.044289 1.042392 0.203908 2 6 0 -1.408647 0.100536 -0.445157 3 6 0 -0.788770 -1.135925 0.198871 4 6 0 0.778913 -1.111169 0.266620 5 6 0 1.422234 0.073099 -0.447930 6 6 0 2.041211 1.053326 0.159258 7 1 0 -2.182075 1.011715 1.276337 8 1 0 -1.294410 0.171433 -1.521516 9 1 0 1.343755 0.069849 -1.529634 10 1 0 2.141206 1.091079 1.235434 11 1 0 2.485774 1.875623 -0.383970 12 1 0 -2.466240 1.900425 -0.300642 13 1 0 -1.105764 -2.014261 -0.362123 14 1 0 -1.180505 -1.242861 1.207781 15 1 0 1.085726 -1.093379 1.309722 16 1 0 1.164766 -2.034658 -0.164229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308594 0.000000 3 C 2.514243 1.525731 0.000000 4 C 3.551370 2.600053 1.569342 0.000000 5 C 3.658033 2.831016 2.601659 1.525429 0.000000 6 C 4.085759 3.629690 3.578154 2.507979 1.308685 7 H 1.081680 2.095705 2.777515 3.780690 4.104284 8 H 2.073157 1.084724 2.219141 3.023436 2.922740 9 H 3.928085 2.958505 2.998214 2.222696 1.084552 10 H 4.311007 4.050558 3.823450 2.764839 2.094497 11 H 4.643420 4.280327 4.486844 3.501081 2.093872 12 H 1.081126 2.092603 3.504688 4.463463 4.298959 13 H 3.247206 2.137990 1.089346 2.182408 3.279514 14 H 2.641262 2.142188 1.087562 2.177716 3.353711 15 H 3.947320 3.275200 2.179343 1.087434 2.136177 16 H 4.461143 3.355657 2.180795 1.089655 2.142292 6 7 8 9 10 6 C 0.000000 7 H 4.368723 0.000000 8 H 3.837852 3.053197 0.000000 9 H 2.075097 4.603484 2.640132 0.000000 10 H 1.081470 4.324202 4.499997 3.053594 0.000000 11 H 1.081159 5.029093 4.299775 2.424370 1.832131 12 H 4.609360 1.832326 2.419325 4.401987 4.923731 13 H 4.425538 3.605486 2.481338 3.421512 4.768452 14 H 4.092839 2.467986 3.076080 3.948232 4.059778 15 H 2.616269 3.887295 3.909055 3.079225 2.427223 16 H 3.226213 4.749418 3.571640 2.515019 3.561281 11 12 13 14 15 11 H 0.000000 12 H 4.952777 0.000000 13 H 5.294415 4.144809 0.000000 14 H 5.069538 3.716006 1.750784 0.000000 15 H 3.693739 4.916564 2.906152 2.273442 0.000000 16 H 4.133237 5.356090 2.279230 2.830133 1.750653 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): 5.2812112 2.3880079 1.8649830 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2162072544 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000054 -0.000103 -0.000030 Rot= 1.000000 -0.000069 0.000232 -0.000069 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191146. 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) = -230.166792519 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179225. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.56D-02 5.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.51D-05 2.64D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.41D-07 1.35D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.48D-09 9.33D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.32D-12 3.19D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.57D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 243 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 -0.000394100 -0.000404628 0.000310095 2 6 -0.000059231 0.000414964 0.000049769 3 6 -0.000097229 -0.000276264 -0.000411120 4 6 -0.000049205 0.000120417 0.000650168 5 6 0.000213115 -0.000148303 0.000052425 6 6 0.000409999 -0.000119548 -0.000410341 7 1 -0.000053531 -0.000093193 -0.000211626 8 1 0.000018144 0.000089963 0.000236145 9 1 0.000017363 -0.000057467 0.000034219 10 1 0.000032110 0.000027254 -0.000057113 11 1 0.000028852 -0.000086654 -0.000026599 12 1 -0.000023240 -0.000015791 0.000074514 13 1 0.000153937 0.000253972 0.000031811 14 1 0.000059404 -0.000057049 -0.000349470 15 1 -0.000158599 0.000106844 -0.000231403 16 1 -0.000097790 0.000245482 0.000258527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650168 RMS 0.000218869 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 = 0.000000359 at pt 11 Maximum DWI gradient std dev = 0.240310424 at pt 57 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 = 0.27614 NET REACTION COORDINATE UP TO THIS POINT = 12.19085 # 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 -2.054624 1.036424 0.211817 2 6 0 -1.407272 0.107436 -0.444019 3 6 0 -0.789849 -1.137809 0.185431 4 6 0 0.775898 -1.103389 0.280459 5 6 0 1.426773 0.068228 -0.447890 6 6 0 2.050011 1.051550 0.149913 7 1 0 -2.205753 0.988544 1.281788 8 1 0 -1.280483 0.196469 -1.517593 9 1 0 1.351291 0.052365 -1.529739 10 1 0 2.147005 1.100677 1.225940 11 1 0 2.501215 1.865037 -0.401076 12 1 0 -2.473629 1.900584 -0.284704 13 1 0 -1.090953 -2.005832 -0.399998 14 1 0 -1.197386 -1.269664 1.185234 15 1 0 1.064461 -1.060498 1.328125 16 1 0 1.173070 -2.034862 -0.122506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308512 0.000000 3 C 2.515481 1.525796 0.000000 4 C 3.548995 2.599461 1.569005 0.000000 5 C 3.673247 2.834319 2.601737 1.525391 0.000000 6 C 4.105130 3.632755 3.585995 2.506825 1.308708 7 H 1.081651 2.095789 2.779957 3.777444 4.127228 8 H 2.072602 1.084695 2.218403 3.025116 2.913751 9 H 3.949892 2.965044 2.990451 2.223435 1.084595 10 H 4.322761 4.050701 3.836482 2.762567 2.094372 11 H 4.670965 4.285706 4.493571 3.500395 2.094073 12 H 1.081144 2.092338 3.505421 4.461243 4.312459 13 H 3.249354 2.137264 1.089428 2.182328 3.262355 14 H 2.645834 2.143577 1.087695 2.177181 3.367976 15 H 3.920704 3.257918 2.179494 1.087526 2.135303 16 H 4.467950 3.369121 2.180041 1.089848 2.143182 6 7 8 9 10 6 C 0.000000 7 H 4.404161 0.000000 8 H 3.821509 3.052874 0.000000 9 H 2.075527 4.629651 2.635744 0.000000 10 H 1.081505 4.354561 4.482437 3.053831 0.000000 11 H 1.081173 5.075019 4.281585 2.425281 1.832182 12 H 4.623102 1.832341 2.418185 4.426741 4.926679 13 H 4.417651 3.610744 2.476908 3.387779 4.772677 14 H 4.123774 2.475001 3.075992 3.951531 4.099406 15 H 2.611558 3.859407 3.895746 3.080279 2.419302 16 H 3.220121 4.746522 3.597920 2.523606 3.549432 11 12 13 14 15 11 H 0.000000 12 H 4.976332 0.000000 13 H 5.280843 4.145500 0.000000 14 H 5.101214 3.720214 1.751066 0.000000 15 H 3.689600 4.887464 2.919910 2.275989 0.000000 16 H 4.129260 5.367724 2.281149 2.813321 1.750861 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): 5.3046783 2.3741920 1.8594964 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1350597082 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000062 -0.000042 -0.000034 Rot= 1.000000 -0.000040 0.000261 -0.000079 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191160. 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) = -230.166948203 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.55D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.35D-05 2.65D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.37D-07 1.32D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.43D-09 9.50D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.41D-12 3.20D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.43D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 245 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 -0.000404913 -0.000386516 0.000451821 2 6 0.000001654 0.000432973 0.000047075 3 6 -0.000117045 -0.000390491 -0.000600845 4 6 -0.000091446 0.000149583 0.000871567 5 6 0.000256767 -0.000285753 0.000030855 6 6 0.000381743 -0.000061758 -0.000506843 7 1 -0.000062354 -0.000102154 -0.000178977 8 1 0.000030668 0.000103643 0.000223958 9 1 0.000035731 -0.000091470 0.000070102 10 1 0.000012797 0.000051859 -0.000100571 11 1 0.000028478 -0.000100024 -0.000033104 12 1 -0.000011000 -0.000022499 0.000105425 13 1 0.000200875 0.000327072 0.000037153 14 1 0.000074962 -0.000076145 -0.000453458 15 1 -0.000208875 0.000138230 -0.000299009 16 1 -0.000128041 0.000313450 0.000334851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871567 RMS 0.000269403 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 = 0.000000607 at pt 9 Maximum DWI gradient std dev = 0.217232538 at pt 73 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 = 0.27727 NET REACTION COORDINATE UP TO THIS POINT = 12.46812 # 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 -2.062585 1.031016 0.220324 2 6 0 -1.405688 0.114095 -0.442832 3 6 0 -0.790624 -1.140095 0.171125 4 6 0 0.772381 -1.095640 0.294625 5 6 0 1.431424 0.062466 -0.447760 6 6 0 2.056331 1.050584 0.140394 7 1 0 -2.225455 0.966273 1.287655 8 1 0 -1.267771 0.221028 -1.513371 9 1 0 1.361197 0.032108 -1.529696 10 1 0 2.147887 1.113048 1.216238 11 1 0 2.514346 1.854796 -0.418546 12 1 0 -2.478356 1.901676 -0.267507 13 1 0 -1.074513 -1.996742 -0.439171 14 1 0 -1.214099 -1.297835 1.160593 15 1 0 1.041438 -1.026598 1.346123 16 1 0 1.180575 -2.034782 -0.078806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308448 0.000000 3 C 2.516750 1.525857 0.000000 4 C 3.544745 2.598323 1.568506 0.000000 5 C 3.686804 2.837586 2.601282 1.525347 0.000000 6 C 4.119738 3.633558 3.592377 2.505712 1.308744 7 H 1.081626 2.095904 2.782475 3.771553 4.147445 8 H 2.072078 1.084670 2.217623 3.027323 2.906256 9 H 3.972741 2.973827 2.982814 2.224111 1.084638 10 H 4.327430 4.047014 3.847566 2.760379 2.094261 11 H 4.694153 4.289207 4.498879 3.499733 2.094283 12 H 1.081153 2.092081 3.506167 4.457262 4.324530 13 H 3.252467 2.136661 1.089448 2.182076 3.243475 14 H 2.650960 2.145047 1.087778 2.176438 3.381717 15 H 3.890522 3.238821 2.179438 1.087569 2.134517 16 H 4.472883 3.382150 2.179117 1.089982 2.144179 6 7 8 9 10 6 C 0.000000 7 H 4.433622 0.000000 8 H 3.804308 3.052588 0.000000 9 H 2.075984 4.655556 2.635798 0.000000 10 H 1.081538 4.376388 4.462419 3.054091 0.000000 11 H 1.081179 5.115302 4.262892 2.426232 1.832212 12 H 4.631860 1.832338 2.417079 4.453153 4.921947 13 H 4.407298 3.617465 2.471792 3.352336 4.774415 14 H 4.153504 2.482977 3.075697 3.954561 4.137440 15 H 2.607388 3.827211 3.881459 3.081142 2.412298 16 H 3.214729 4.740737 3.625059 2.531746 3.538597 11 12 13 14 15 11 H 0.000000 12 H 4.995206 0.000000 13 H 5.264473 4.147036 0.000000 14 H 5.131673 3.724874 1.751342 0.000000 15 H 3.685911 4.854641 2.933548 2.279351 0.000000 16 H 4.125916 5.377646 2.284016 2.795293 1.751061 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): 5.3239060 2.3637642 1.8557475 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0837730667 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000066 0.000004 -0.000040 Rot= 1.000000 -0.000020 0.000270 -0.000083 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191130. 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) = -230.167146080 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179202. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.54D-02 5.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.33D-05 2.66D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.38D-07 1.28D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.39D-09 9.62D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.48D-12 3.20D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.36D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 245 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 -0.000421274 -0.000404725 0.000581743 2 6 0.000042868 0.000476510 0.000055471 3 6 -0.000118942 -0.000456244 -0.000805879 4 6 -0.000151174 0.000223322 0.001070642 5 6 0.000318884 -0.000400896 0.000026759 6 6 0.000360093 -0.000034955 -0.000613035 7 1 -0.000071306 -0.000115887 -0.000149454 8 1 0.000041021 0.000121139 0.000211343 9 1 0.000056000 -0.000122018 0.000100827 10 1 -0.000005978 0.000072834 -0.000141317 11 1 0.000032679 -0.000110668 -0.000044897 12 1 -0.000003900 -0.000025728 0.000130969 13 1 0.000229363 0.000362019 0.000021866 14 1 0.000075401 -0.000095418 -0.000510626 15 1 -0.000242244 0.000166233 -0.000321555 16 1 -0.000141489 0.000344483 0.000387144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070642 RMS 0.000319464 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 = 0.000000722 at pt 11 Maximum DWI gradient std dev = 0.183502246 at pt 26 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 = 0.27766 NET REACTION COORDINATE UP TO THIS POINT = 12.74578 # 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 -2.069228 1.025838 0.229119 2 6 0 -1.404082 0.120524 -0.441617 3 6 0 -0.791060 -1.142399 0.156421 4 6 0 0.768440 -1.087849 0.308773 5 6 0 1.436218 0.056145 -0.447470 6 6 0 2.061263 1.050012 0.130841 7 1 0 -2.242717 0.944544 1.293623 8 1 0 -1.256022 0.245070 -1.508876 9 1 0 1.372645 0.010182 -1.529307 10 1 0 2.145882 1.127020 1.206335 11 1 0 2.526254 1.844595 -0.436060 12 1 0 -2.481753 1.903087 -0.249587 13 1 0 -1.056871 -1.986965 -0.478350 14 1 0 -1.230131 -1.326183 1.134602 15 1 0 1.017312 -0.992406 1.363197 16 1 0 1.186945 -2.034117 -0.034334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308395 0.000000 3 C 2.517985 1.525916 0.000000 4 C 3.539262 2.596748 1.567873 0.000000 5 C 3.699490 2.841035 2.600376 1.525304 0.000000 6 C 4.131731 3.633219 3.597648 2.504696 1.308778 7 H 1.081608 2.096037 2.784935 3.763989 4.165959 8 H 2.071601 1.084654 2.216861 3.029681 2.900074 9 H 3.996262 2.984201 2.975187 2.224696 1.084677 10 H 4.328088 4.041166 3.857229 2.758371 2.094151 11 H 4.715006 4.291852 4.503081 3.499131 2.094485 12 H 1.081158 2.091836 3.506889 4.452102 4.335994 13 H 3.256127 2.136215 1.089441 2.181682 3.223468 14 H 2.656310 2.146552 1.087841 2.175565 3.394583 15 H 3.858260 3.218559 2.179224 1.087592 2.133883 16 H 4.476091 3.394375 2.178085 1.090088 2.145230 6 7 8 9 10 6 C 0.000000 7 H 4.459533 0.000000 8 H 3.786950 3.052348 0.000000 9 H 2.076424 4.681112 2.639219 0.000000 10 H 1.081562 4.393258 4.441076 3.054335 0.000000 11 H 1.081183 5.152182 4.244411 2.427154 1.832228 12 H 4.638045 1.832332 2.416039 4.480753 4.912941 13 H 4.395123 3.624895 2.466500 3.315970 4.774170 14 H 4.181760 2.491348 3.075301 3.956858 4.173825 15 H 2.603845 3.792678 3.866290 3.081887 2.406292 16 H 3.209917 4.732702 3.651993 2.539407 3.528683 11 12 13 14 15 11 H 0.000000 12 H 5.011818 0.000000 13 H 5.246087 4.149111 0.000000 14 H 5.160547 3.729707 1.751646 0.000000 15 H 3.682772 4.819586 2.946639 2.283564 0.000000 16 H 4.123050 5.385838 2.287813 2.776660 1.751293 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): 5.3411391 2.3551663 1.8530444 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0508882430 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000068 0.000038 -0.000046 Rot= 1.000000 -0.000006 0.000271 -0.000084 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191145. 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) = -230.167385892 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179223. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.54D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.38D-05 2.67D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.40D-07 1.24D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.35D-09 9.72D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.55D-12 3.19D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.28D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 245 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 -0.000442082 -0.000444598 0.000700032 2 6 0.000068293 0.000528303 0.000066717 3 6 -0.000106738 -0.000489057 -0.001004828 4 6 -0.000220844 0.000317106 0.001243214 5 6 0.000387499 -0.000506438 0.000034872 6 6 0.000348296 -0.000021988 -0.000717337 7 1 -0.000079011 -0.000131598 -0.000127966 8 1 0.000048610 0.000139074 0.000203904 9 1 0.000075812 -0.000150099 0.000124591 10 1 -0.000022552 0.000091594 -0.000174746 11 1 0.000038556 -0.000121385 -0.000057534 12 1 -0.000000508 -0.000027690 0.000153281 13 1 0.000248626 0.000378968 0.000000425 14 1 0.000070901 -0.000111665 -0.000544820 15 1 -0.000266050 0.000190398 -0.000324707 16 1 -0.000148807 0.000359075 0.000424903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243214 RMS 0.000366993 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 = 0.000000791 at pt 11 Maximum DWI gradient std dev = 0.154870044 at pt 26 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 = 0.27776 NET REACTION COORDINATE UP TO THIS POINT = 13.02354 # 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 -2.075145 1.020684 0.238074 2 6 0 -1.402544 0.126771 -0.440389 3 6 0 -0.791158 -1.144523 0.141523 4 6 0 0.764117 -1.079959 0.322769 5 6 0 1.441192 0.049415 -0.446979 6 6 0 2.065408 1.049617 0.121285 7 1 0 -2.258431 0.923039 1.299546 8 1 0 -1.245043 0.268699 -1.504112 9 1 0 1.385254 -0.012921 -1.528457 10 1 0 2.142055 1.142045 1.196181 11 1 0 2.537563 1.834230 -0.453532 12 1 0 -2.484550 1.904497 -0.231147 13 1 0 -1.038260 -1.976487 -0.516975 14 1 0 -1.245299 -1.354141 1.107615 15 1 0 0.992402 -0.958223 1.379161 16 1 0 1.192053 -2.032732 0.010377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308352 0.000000 3 C 2.519139 1.525975 0.000000 4 C 3.532886 2.594808 1.567132 0.000000 5 C 3.711777 2.844795 2.599078 1.525263 0.000000 6 C 4.142301 3.632329 3.602031 2.503806 1.308806 7 H 1.081596 2.096177 2.787242 3.755249 4.183393 8 H 2.071175 1.084646 2.216150 3.032012 2.895077 9 H 4.020364 2.995867 2.967512 2.225178 1.084716 10 H 4.326369 4.034020 3.865803 2.756603 2.094045 11 H 4.734686 4.294186 4.506378 3.498607 2.094669 12 H 1.081160 2.091610 3.507561 4.446082 4.347340 13 H 3.260102 2.135945 1.089423 2.181169 3.202633 14 H 2.661680 2.148055 1.087896 2.174606 3.406459 15 H 3.824656 3.197458 2.178886 1.087611 2.133432 16 H 4.477698 3.405668 2.176980 1.090181 2.146294 6 7 8 9 10 6 C 0.000000 7 H 4.483292 0.000000 8 H 3.769726 3.052149 0.000000 9 H 2.076835 4.706385 2.645442 0.000000 10 H 1.081582 4.407145 4.418908 3.054561 0.000000 11 H 1.081186 5.187014 4.226431 2.428013 1.832239 12 H 4.642968 1.832324 2.415089 4.509422 4.901436 13 H 4.381488 3.632604 2.461312 3.279041 4.772269 14 H 4.208524 2.499764 3.074854 3.958226 4.208675 15 H 2.600964 3.756780 3.850294 3.082559 2.401314 16 H 3.205608 4.722751 3.678273 2.546561 3.519637 11 12 13 14 15 11 H 0.000000 12 H 5.027526 0.000000 13 H 5.226098 4.151565 0.000000 14 H 5.187767 3.734535 1.751991 0.000000 15 H 3.680228 4.783038 2.959017 2.288622 0.000000 16 H 4.120558 5.392357 2.292501 2.757735 1.751571 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): 5.3576704 2.3475378 1.8509955 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0299301618 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000070 0.000065 -0.000052 Rot= 1.000000 0.000004 0.000270 -0.000084 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191115. 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) = -230.167664325 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179181. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.53D-02 5.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.42D-05 2.68D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.41D-07 1.20D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.31D-09 9.78D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.60D-12 3.16D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.27D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 245 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 -0.000467545 -0.000496238 0.000804399 2 6 0.000081364 0.000578648 0.000077447 3 6 -0.000083883 -0.000496667 -0.001184137 4 6 -0.000294462 0.000415815 0.001385261 5 6 0.000457621 -0.000604145 0.000051709 6 6 0.000345448 -0.000017273 -0.000812196 7 1 -0.000085280 -0.000147364 -0.000113060 8 1 0.000053610 0.000155436 0.000200655 9 1 0.000094485 -0.000175463 0.000144898 10 1 -0.000036770 0.000108110 -0.000203375 11 1 0.000044897 -0.000132606 -0.000068746 12 1 0.000000231 -0.000030010 0.000173136 13 1 0.000262822 0.000387854 -0.000019858 14 1 0.000066164 -0.000123345 -0.000567069 15 1 -0.000283728 0.000210214 -0.000321472 16 1 -0.000154974 0.000367035 0.000452409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385261 RMS 0.000410337 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 = 0.000000737 at pt 13 Maximum DWI gradient std dev = 0.134200463 at pt 34 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 = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 13.30134 # 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 -2.080683 1.015427 0.247129 2 6 0 -1.401122 0.132877 -0.439160 3 6 0 -0.790928 -1.146352 0.126538 4 6 0 0.759443 -1.071936 0.336548 5 6 0 1.446379 0.042354 -0.446256 6 6 0 2.069107 1.049278 0.111726 7 1 0 -2.273122 0.901532 1.305349 8 1 0 -1.234716 0.292019 -1.499082 9 1 0 1.398840 -0.036960 -1.527063 10 1 0 2.136994 1.157845 1.185719 11 1 0 2.548644 1.823567 -0.470932 12 1 0 -2.487179 1.905722 -0.212268 13 1 0 -1.018838 -1.965307 -0.554760 14 1 0 -1.259530 -1.381396 1.079847 15 1 0 0.966905 -0.924200 1.393939 16 1 0 1.195850 -2.030569 0.055030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308315 0.000000 3 C 2.520178 1.526033 0.000000 4 C 3.525819 2.592555 1.566299 0.000000 5 C 3.723953 2.848949 2.597433 1.525223 0.000000 6 C 4.152137 3.631219 3.605664 2.503061 1.308828 7 H 1.081589 2.096312 2.789323 3.745611 4.200119 8 H 2.070805 1.084644 2.215513 3.034235 2.891201 9 H 4.045041 3.008682 2.959769 2.225546 1.084755 10 H 4.323197 4.026047 3.873489 2.755115 2.093946 11 H 4.753880 4.296521 4.508894 3.498171 2.094831 12 H 1.081161 2.091406 3.508164 4.439393 4.358873 13 H 3.264248 2.135857 1.089402 2.180557 3.181159 14 H 2.666922 2.149524 1.087948 2.173595 3.417309 15 H 3.790135 3.175722 2.178447 1.087631 2.133176 16 H 4.477797 3.415990 2.175831 1.090266 2.147338 6 7 8 9 10 6 C 0.000000 7 H 4.505720 0.000000 8 H 3.752784 3.051987 0.000000 9 H 2.077209 4.731451 2.654172 0.000000 10 H 1.081599 4.419177 4.396161 3.054769 0.000000 11 H 1.081189 5.220608 4.209102 2.428789 1.832248 12 H 4.647388 1.832315 2.414248 4.539146 4.888422 13 H 4.366616 3.640330 2.456394 3.241770 4.768922 14 H 4.233824 2.507984 3.074379 3.958589 4.242091 15 H 2.598756 3.720070 3.833522 3.083183 2.397368 16 H 3.201758 4.711080 3.703691 2.553175 3.511438 11 12 13 14 15 11 H 0.000000 12 H 5.043131 0.000000 13 H 5.204759 4.154298 0.000000 14 H 5.213338 3.739228 1.752376 0.000000 15 H 3.678296 4.745425 2.970607 2.294493 0.000000 16 H 4.118380 5.397271 2.298030 2.738716 1.751898 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): 5.3742814 2.3403801 1.8493663 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0170638544 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000072 0.000086 -0.000059 Rot= 1.000000 0.000012 0.000267 -0.000084 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191159. 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) = -230.167976451 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179242. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.53D-02 5.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.46D-05 2.69D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.42D-07 1.16D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.33D-09 9.82D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.65D-12 3.12D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.30D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 245 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 -0.000497199 -0.000553918 0.000892254 2 6 0.000084200 0.000623319 0.000086372 3 6 -0.000053477 -0.000482971 -0.001335891 4 6 -0.000367229 0.000511012 0.001493677 5 6 0.000526478 -0.000692565 0.000075124 6 6 0.000349886 -0.000018701 -0.000893332 7 1 -0.000090099 -0.000162077 -0.000102968 8 1 0.000056225 0.000169220 0.000199945 9 1 0.000111692 -0.000197564 0.000163922 10 1 -0.000048681 0.000122070 -0.000229018 11 1 0.000051142 -0.000143997 -0.000077525 12 1 -0.000001142 -0.000033304 0.000190486 13 1 0.000273043 0.000392306 -0.000035941 14 1 0.000062864 -0.000129785 -0.000581105 15 1 -0.000296134 0.000225100 -0.000316797 16 1 -0.000161567 0.000371853 0.000470796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493677 RMS 0.000447886 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 = 0.000000557 at pt 17 Maximum DWI gradient std dev = 0.120680419 at pt 12 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 = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 13.57915 # 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 -2.086066 1.009983 0.256247 2 6 0 -1.399847 0.138881 -0.437940 3 6 0 -0.790384 -1.147811 0.111535 4 6 0 0.754447 -1.063764 0.350068 5 6 0 1.451809 0.035005 -0.445280 6 6 0 2.072573 1.048924 0.102159 7 1 0 -2.287118 0.879863 1.310984 8 1 0 -1.224967 0.315114 -1.493788 9 1 0 1.413317 -0.061805 -1.525062 10 1 0 2.131050 1.174266 1.174893 11 1 0 2.559732 1.812515 -0.488249 12 1 0 -2.489923 1.906642 -0.192990 13 1 0 -0.998742 -1.953437 -0.591531 14 1 0 -1.272802 -1.407744 1.051455 15 1 0 0.940981 -0.890442 1.407495 16 1 0 1.198322 -2.027612 0.099420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308285 0.000000 3 C 2.521073 1.526088 0.000000 4 C 3.518201 2.590037 1.565396 0.000000 5 C 3.736212 2.853556 2.595482 1.525184 0.000000 6 C 4.161675 3.630094 3.608636 2.502471 1.308842 7 H 1.081584 2.096435 2.791120 3.735259 4.216376 8 H 2.070497 1.084646 2.214966 3.036311 2.888418 9 H 4.070316 3.022582 2.951976 2.225791 1.084797 10 H 4.319139 4.017522 3.880406 2.753933 2.093859 11 H 4.773025 4.299051 4.510715 3.497829 2.094965 12 H 1.081162 2.091230 3.508682 4.432172 4.370804 13 H 3.268465 2.135948 1.089380 2.179862 3.159192 14 H 2.671921 2.150927 1.087998 2.172557 3.427134 15 H 3.754996 3.153507 2.177929 1.087652 2.133113 16 H 4.476470 3.425336 2.174661 1.090346 2.148335 6 7 8 9 10 6 C 0.000000 7 H 4.527333 0.000000 8 H 3.736214 3.051861 0.000000 9 H 2.077543 4.756377 2.665256 0.000000 10 H 1.081614 4.430057 4.372968 3.054958 0.000000 11 H 1.081192 5.253478 4.192524 2.429469 1.832259 12 H 4.651791 1.832305 2.413535 4.569954 4.874512 13 H 4.350673 3.647886 2.451851 3.204338 4.764282 14 H 4.257689 2.515818 3.073889 3.957933 4.274134 15 H 2.597218 3.682922 3.816037 3.083769 2.394449 16 H 3.198343 4.697829 3.728137 2.559212 3.504090 11 12 13 14 15 11 H 0.000000 12 H 5.059155 0.000000 13 H 5.182258 4.157243 0.000000 14 H 5.237277 3.743685 1.752796 0.000000 15 H 3.676979 4.707051 2.981373 2.301130 0.000000 16 H 4.116475 5.400649 2.304344 2.719753 1.752267 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): 5.3914880 2.3333766 1.8479991 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0097080807 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000074 0.000104 -0.000064 Rot= 1.000000 0.000019 0.000263 -0.000084 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191145. 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) = -230.168316351 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179223. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.52D-02 5.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.50D-05 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.42D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.34D-09 9.84D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.70D-12 3.08D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.34D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 245 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 -0.000530297 -0.000613704 0.000961473 2 6 0.000078245 0.000660768 0.000093100 3 6 -0.000018463 -0.000450838 -0.001455266 4 6 -0.000434929 0.000597305 0.001566653 5 6 0.000592114 -0.000769619 0.000103191 6 6 0.000359989 -0.000024936 -0.000958098 7 1 -0.000093473 -0.000175017 -0.000096643 8 1 0.000056646 0.000179904 0.000200608 9 1 0.000127145 -0.000215847 0.000182681 10 1 -0.000058316 0.000133109 -0.000252682 11 1 0.000056886 -0.000155140 -0.000083317 12 1 -0.000004280 -0.000037779 0.000205066 13 1 0.000279289 0.000393456 -0.000046719 14 1 0.000061435 -0.000130834 -0.000587956 15 1 -0.000303213 0.000234658 -0.000312319 16 1 -0.000168776 0.000374515 0.000480226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566653 RMS 0.000478409 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 = 0.000000521 at pt 11 Maximum DWI gradient std dev = 0.108939935 at pt 47 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 = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 13.85696 # OF POINTS ALONG THE PATH = 50 # 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 -2.091452 1.004293 0.265403 2 6 0 -1.398739 0.144818 -0.436737 3 6 0 -0.789545 -1.148844 0.096570 4 6 0 0.749158 -1.055437 0.363293 5 6 0 1.457508 0.027396 -0.444034 6 6 0 2.075947 1.048507 0.092579 7 1 0 -2.300652 0.857909 1.316416 8 1 0 -1.215749 0.338055 -1.488231 9 1 0 1.428650 -0.087380 -1.522399 10 1 0 2.124443 1.191214 1.163654 11 1 0 2.570989 1.801009 -0.505467 12 1 0 -2.492990 1.907169 -0.173337 13 1 0 -0.978103 -1.940896 -0.627170 14 1 0 -1.285110 -1.433033 1.022581 15 1 0 0.914776 -0.857032 1.419818 16 1 0 1.199477 -2.023871 0.143378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308261 0.000000 3 C 2.521799 1.526138 0.000000 4 C 3.510148 2.587301 1.564440 0.000000 5 C 3.748700 2.858670 2.593268 1.525143 0.000000 6 C 4.171215 3.629087 3.611012 2.502046 1.308849 7 H 1.081582 2.096542 2.792584 3.724336 4.232340 8 H 2.070256 1.084650 2.214523 3.038226 2.886721 9 H 4.096231 3.037550 2.944173 2.225910 1.084840 10 H 4.314575 4.008616 3.886626 2.753076 2.093785 11 H 4.792427 4.301911 4.511903 3.497584 2.095070 12 H 1.081161 2.091086 3.509101 4.424537 4.383293 13 H 3.272671 2.136213 1.089358 2.179103 3.136864 14 H 2.676577 2.152239 1.088046 2.171518 3.435952 15 H 3.719490 3.130951 2.177349 1.087676 2.133240 16 H 4.473800 3.433726 2.173493 1.090420 2.149262 6 7 8 9 10 6 C 0.000000 7 H 4.548486 0.000000 8 H 3.720075 3.051770 0.000000 9 H 2.077832 4.781227 2.678621 0.000000 10 H 1.081628 4.440258 4.349396 3.055128 0.000000 11 H 1.081197 5.285980 4.176774 2.430042 1.832272 12 H 4.656522 1.832294 2.412966 4.601897 4.860125 13 H 4.333796 3.655130 2.447758 3.166926 4.758462 14 H 4.280146 2.523109 3.073392 3.956286 4.304838 15 H 2.596336 3.645640 3.797909 3.084326 2.392535 16 H 3.195354 4.683116 3.751554 2.564630 3.497613 11 12 13 14 15 11 H 0.000000 12 H 5.075969 0.000000 13 H 5.158752 4.160343 0.000000 14 H 5.259607 3.747818 1.753242 0.000000 15 H 3.676268 4.668170 2.991306 2.308479 0.000000 16 H 4.114822 5.402563 2.311381 2.700974 1.752674 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): 5.4096636 2.3263060 1.8467749 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0058751548 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= 40 RedAO= T EigKep= 1.77D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000077 0.000117 -0.000069 Rot= 1.000000 0.000026 0.000258 -0.000084 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191145. 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) = -230.168677509 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179223. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.51D-02 5.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.53D-05 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.43D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.35D-09 9.85D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.74D-12 3.03D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.38D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 -0.000566003 -0.000672448 0.001010484 2 6 0.000064847 0.000690472 0.000097736 3 6 0.000018431 -0.000403081 -0.001539467 4 6 -0.000493819 0.000670941 0.001603609 5 6 0.000652848 -0.000833604 0.000133871 6 6 0.000374162 -0.000034940 -0.001004918 7 1 -0.000095468 -0.000185663 -0.000093421 8 1 0.000055055 0.000187258 0.000201980 9 1 0.000140577 -0.000229804 0.000201673 10 1 -0.000065669 0.000140906 -0.000274786 11 1 0.000061852 -0.000165544 -0.000085848 12 1 -0.000008922 -0.000043342 0.000216545 13 1 0.000281306 0.000391623 -0.000051934 14 1 0.000061808 -0.000126688 -0.000587864 15 1 -0.000304735 0.000238712 -0.000308427 16 1 -0.000176271 0.000375202 0.000480767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603609 RMS 0.000501098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 23 Maximum DWI gradient std dev = 0.101368544 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 14.13478 # OF POINTS ALONG THE PATH = 51 # 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 -2.096968 0.998312 0.274576 2 6 0 -1.397817 0.150723 -0.435552 3 6 0 -0.788429 -1.149406 0.081690 4 6 0 0.743614 -1.046960 0.376189 5 6 0 1.463505 0.019542 -0.442507 6 6 0 2.079330 1.047993 0.082979 7 1 0 -2.313902 0.835575 1.321608 8 1 0 -1.207028 0.360902 -1.482406 9 1 0 1.444837 -0.113638 -1.519024 10 1 0 2.117319 1.208626 1.151952 11 1 0 2.582536 1.789001 -0.522568 12 1 0 -2.496549 1.907233 -0.153333 13 1 0 -0.957056 -1.927709 -0.661588 14 1 0 -1.296463 -1.457140 0.993361 15 1 0 0.888441 -0.824046 1.430906 16 1 0 1.199337 -2.019374 0.186747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308243 0.000000 3 C 2.522335 1.526181 0.000000 4 C 3.501767 2.584394 1.563451 0.000000 5 C 3.761538 2.864336 2.590836 1.525101 0.000000 6 C 4.180986 3.628294 3.612839 2.501787 1.308849 7 H 1.081582 2.096626 2.793673 3.712971 4.248154 8 H 2.070089 1.084656 2.214193 3.039976 2.886116 9 H 4.122841 3.053601 2.936422 2.225901 1.084885 10 H 4.309784 3.999438 3.892190 2.752552 2.093727 11 H 4.812316 4.305199 4.512512 3.497438 2.095143 12 H 1.081160 2.090978 3.509409 4.416595 4.396480 13 H 3.276797 2.136643 1.089336 2.178297 3.114306 14 H 2.680804 2.153436 1.088091 2.170498 3.443796 15 H 3.683851 3.108185 2.176725 1.087700 2.133545 16 H 4.469874 3.441190 2.172348 1.090487 2.150099 6 7 8 9 10 6 C 0.000000 7 H 4.569443 0.000000 8 H 3.704413 3.051717 0.000000 9 H 2.078072 4.806070 2.694237 0.000000 10 H 1.081642 4.450131 4.325478 3.055279 0.000000 11 H 1.081201 5.318375 4.161917 2.430498 1.832288 12 H 4.661846 1.832283 2.412559 4.635036 4.845575 13 H 4.316112 3.661944 2.444170 3.129718 4.751558 14 H 4.301217 2.529717 3.072897 3.953707 4.334209 15 H 2.596085 3.608502 3.779216 3.084857 2.391593 16 H 3.192789 4.667064 3.773907 2.569389 3.492034 11 12 13 14 15 11 H 0.000000 12 H 5.093861 0.000000 13 H 5.134391 4.163549 0.000000 14 H 5.280351 3.751549 1.753706 0.000000 15 H 3.676144 4.629023 3.000410 2.316475 0.000000 16 H 4.113404 5.403099 2.319074 2.682489 1.753110 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): 5.4291044 2.3189991 1.8455931 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0038600380 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000080 0.000127 -0.000073 Rot= 1.000000 0.000032 0.000252 -0.000083 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191116. 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) = -230.169053110 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179183. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.51D-02 5.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.56D-05 2.71D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.43D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.37D-09 9.84D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.78D-12 2.97D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.43D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 244 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 -0.000603524 -0.000727321 0.001038319 2 6 0.000045262 0.000712664 0.000100859 3 6 0.000054680 -0.000342739 -0.001587259 4 6 -0.000540597 0.000729123 0.001605229 5 6 0.000707326 -0.000883076 0.000164971 6 6 0.000390902 -0.000047674 -0.001032903 7 1 -0.000096193 -0.000193603 -0.000092933 8 1 0.000051707 0.000191201 0.000203620 9 1 0.000151722 -0.000239037 0.000220952 10 1 -0.000070743 0.000145164 -0.000295553 11 1 0.000065748 -0.000174814 -0.000084954 12 1 -0.000014793 -0.000049849 0.000224633 13 1 0.000278848 0.000386777 -0.000051934 14 1 0.000063670 -0.000117859 -0.000580825 15 1 -0.000300535 0.000237371 -0.000304881 16 1 -0.000183481 0.000373673 0.000472661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605229 RMS 0.000515523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000500 at pt 31 Maximum DWI gradient std dev = 0.095912193 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27782 NET REACTION COORDINATE UP TO THIS POINT = 14.41259 # OF POINTS ALONG THE PATH = 52 # 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 -2.102727 0.992006 0.283739 2 6 0 -1.397093 0.156630 -0.434381 3 6 0 -0.787058 -1.149456 0.066945 4 6 0 0.737856 -1.038343 0.388723 5 6 0 1.469830 0.011456 -0.440692 6 6 0 2.082800 1.047357 0.073357 7 1 0 -2.327024 0.812785 1.326522 8 1 0 -1.198775 0.383710 -1.476302 9 1 0 1.461895 -0.140543 -1.514894 10 1 0 2.109781 1.226452 1.139742 11 1 0 2.594467 1.776454 -0.539522 12 1 0 -2.500754 1.906773 -0.133007 13 1 0 -0.935740 -1.913901 -0.694713 14 1 0 -1.306872 -1.479964 0.963933 15 1 0 0.862130 -0.791558 1.440768 16 1 0 1.197935 -2.014167 0.229380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308231 0.000000 3 C 2.522666 1.526215 0.000000 4 C 3.493172 2.581370 1.562450 0.000000 5 C 3.774844 2.870604 2.588234 1.525055 0.000000 6 C 4.191176 3.627788 3.614154 2.501694 1.308843 7 H 1.081584 2.096685 2.794355 3.701301 4.263951 8 H 2.070000 1.084664 2.213983 3.041561 2.886609 9 H 4.150215 3.070771 2.928806 2.225766 1.084932 10 H 4.304990 3.990057 3.897116 2.752364 2.093687 11 H 4.832883 4.308995 4.512589 3.497388 2.095184 12 H 1.081158 2.090907 3.509597 4.408459 4.410492 13 H 3.280781 2.137223 1.089314 2.177466 3.091649 14 H 2.684526 2.154498 1.088131 2.169518 3.450707 15 H 3.648314 3.085342 2.176075 1.087725 2.134015 16 H 4.464796 3.447769 2.171245 1.090548 2.150830 6 7 8 9 10 6 C 0.000000 7 H 4.590423 0.000000 8 H 3.689255 3.051700 0.000000 9 H 2.078262 4.830982 2.712101 0.000000 10 H 1.081656 4.459960 4.301215 3.055410 0.000000 11 H 1.081207 5.350874 4.148009 2.430833 1.832308 12 H 4.667992 1.832271 2.412326 4.669444 4.831124 13 H 4.297739 3.668226 2.441124 3.092919 4.743653 14 H 4.320919 2.535523 3.072411 3.950278 4.362237 15 H 2.596431 3.571788 3.760037 3.085365 2.391572 16 H 3.190651 4.649808 3.795179 2.573448 3.487383 11 12 13 14 15 11 H 0.000000 12 H 5.113073 0.000000 13 H 5.109321 4.166814 0.000000 14 H 5.299536 3.754813 1.754180 0.000000 15 H 3.676578 4.589853 3.008699 2.325047 0.000000 16 H 4.112216 5.402351 2.327352 2.664394 1.753567 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): 5.4500639 2.3113152 1.8443609 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0020562432 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000084 0.000134 -0.000076 Rot= 1.000000 0.000037 0.000247 -0.000082 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191101. 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) = -230.169436300 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179162. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.50D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.59D-05 2.71D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.44D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-09 9.83D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.82D-12 2.90D-07. 20 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.47D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 245 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 -0.000642055 -0.000775820 0.001044597 2 6 0.000020848 0.000727814 0.000103373 3 6 0.000088118 -0.000273063 -0.001598842 4 6 -0.000572600 0.000769962 0.001573308 5 6 0.000754352 -0.000917193 0.000194226 6 6 0.000408726 -0.000062178 -0.001041849 7 1 -0.000095816 -0.000198520 -0.000094908 8 1 0.000046890 0.000191795 0.000205319 9 1 0.000160336 -0.000243260 0.000240398 10 1 -0.000073550 0.000145661 -0.000314992 11 1 0.000068346 -0.000182546 -0.000080634 12 1 -0.000021608 -0.000057032 0.000229087 13 1 0.000271828 0.000378853 -0.000047376 14 1 0.000066599 -0.000105069 -0.000566925 15 1 -0.000290640 0.000230965 -0.000301196 16 1 -0.000189772 0.000369631 0.000456412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598842 RMS 0.000521599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000481 at pt 31 Maximum DWI gradient std dev = 0.092177731 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 14.69041 # OF POINTS ALONG THE PATH = 53 # 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 -2.108836 0.985347 0.292867 2 6 0 -1.396580 0.162577 -0.433213 3 6 0 -0.785453 -1.148957 0.052383 4 6 0 0.731932 -1.029604 0.400855 5 6 0 1.476516 0.003144 -0.438589 6 6 0 2.086418 1.046575 0.063712 7 1 0 -2.340173 0.789481 1.331112 8 1 0 -1.190959 0.406535 -1.469899 9 1 0 1.479857 -0.168066 -1.509970 10 1 0 2.101905 1.244645 1.126981 11 1 0 2.606860 1.763341 -0.556294 12 1 0 -2.505746 1.905736 -0.112401 13 1 0 -0.914300 -1.899502 -0.726488 14 1 0 -1.316352 -1.501414 0.934442 15 1 0 0.836012 -0.759639 1.449419 16 1 0 1.195312 -2.008308 0.271128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308224 0.000000 3 C 2.522782 1.526238 0.000000 4 C 3.484488 2.578281 1.561453 0.000000 5 C 3.788734 2.877522 2.585516 1.525005 0.000000 6 C 4.201954 3.627625 3.614987 2.501763 1.308830 7 H 1.081588 2.096715 2.794609 3.689482 4.279869 8 H 2.069992 1.084673 2.213896 3.042980 2.888209 9 H 4.178433 3.089114 2.921425 2.225509 1.084980 10 H 4.300386 3.980511 3.901400 2.752507 2.093668 11 H 4.854291 4.313366 4.512178 3.497432 2.095191 12 H 1.081155 2.090878 3.509660 4.400252 4.425457 13 H 3.284562 2.137937 1.089293 2.176627 3.069030 14 H 2.687680 2.155408 1.088167 2.168591 3.456735 15 H 3.613131 3.062557 2.175414 1.087750 2.134633 16 H 4.458681 3.453512 2.170199 1.090601 2.151444 6 7 8 9 10 6 C 0.000000 7 H 4.611627 0.000000 8 H 3.674617 3.051721 0.000000 9 H 2.078399 4.856055 2.732221 0.000000 10 H 1.081671 4.469999 4.276583 3.055520 0.000000 11 H 1.081212 5.383663 4.135096 2.431042 1.832331 12 H 4.675162 1.832258 2.412275 4.705198 4.817006 13 H 4.278795 3.673888 2.438649 3.056747 4.734817 14 H 4.339269 2.540423 3.071946 3.946106 4.388894 15 H 2.597327 3.535805 3.740453 3.085851 2.392406 16 H 3.188950 4.631505 3.815355 2.576774 3.483690 11 12 13 14 15 11 H 0.000000 12 H 5.133815 0.000000 13 H 5.083694 4.170088 0.000000 14 H 5.317190 3.757553 1.754653 0.000000 15 H 3.677528 4.550917 3.016197 2.334117 0.000000 16 H 4.111256 5.400432 2.336138 2.646769 1.754035 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): 5.4727751 2.3031292 1.8429863 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9988604785 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000088 0.000137 -0.000079 Rot= 1.000000 0.000042 0.000241 -0.000082 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191101. 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) = -230.169820412 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179162. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.49D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.62D-05 2.72D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.44D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.40D-09 9.81D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.86D-12 2.83D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.52D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 244 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 -0.000680760 -0.000815777 0.001029550 2 6 -0.000006954 0.000736578 0.000106405 3 6 0.000116999 -0.000197416 -0.001575703 4 6 -0.000587912 0.000792377 0.001510662 5 6 0.000792891 -0.000935634 0.000219427 6 6 0.000426211 -0.000077530 -0.001032158 7 1 -0.000094549 -0.000200186 -0.000099155 8 1 0.000040941 0.000189201 0.000207020 9 1 0.000166193 -0.000242315 0.000259737 10 1 -0.000074119 0.000142251 -0.000333004 11 1 0.000069457 -0.000188380 -0.000073020 12 1 -0.000029056 -0.000064568 0.000229748 13 1 0.000260354 0.000367805 -0.000039165 14 1 0.000070118 -0.000089204 -0.000546394 15 1 -0.000275303 0.000220031 -0.000296738 16 1 -0.000194512 0.000362768 0.000432788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575703 RMS 0.000519560 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= -0.0000065799 Current lowest Hessian eigenvalue = 0.0000407447 Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000459 at pt 31 Maximum DWI gradient std dev = 0.089908081 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 14.96822 # OF POINTS ALONG THE PATH = 54 # 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 -2.115406 0.978314 0.301924 2 6 0 -1.396288 0.168604 -0.432026 3 6 0 -0.783638 -1.147874 0.038060 4 6 0 0.725900 -1.020767 0.412546 5 6 0 1.483598 -0.005388 -0.436201 6 6 0 2.090239 1.045627 0.054046 7 1 0 -2.353514 0.765612 1.335320 8 1 0 -1.183541 0.429434 -1.463162 9 1 0 1.498763 -0.196176 -1.504216 10 1 0 2.093749 1.263152 1.113627 11 1 0 2.619779 1.749645 -0.572835 12 1 0 -2.511666 1.904070 -0.091573 13 1 0 -0.892891 -1.884538 -0.756861 14 1 0 -1.324918 -1.521410 0.905043 15 1 0 0.810267 -0.728368 1.456880 16 1 0 1.191523 -2.001870 0.311835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308221 0.000000 3 C 2.522679 1.526249 0.000000 4 C 3.475857 2.575187 1.560481 0.000000 5 C 3.803331 2.885141 2.582743 1.524950 0.000000 6 C 4.213481 3.627852 3.615366 2.501985 1.308812 7 H 1.081594 2.096715 2.794427 3.677697 4.296064 8 H 2.070065 1.084682 2.213931 3.044229 2.890909 9 H 4.207587 3.108694 2.914396 2.225140 1.085028 10 H 4.296158 3.970823 3.905029 2.752965 2.093668 11 H 4.876692 4.318369 4.511326 3.497562 2.095165 12 H 1.081151 2.090890 3.509594 4.392112 4.441502 13 H 3.288084 2.138766 1.089270 2.175798 3.046593 14 H 2.690213 2.156153 1.088197 2.167730 3.461939 15 H 3.578582 3.039969 2.174757 1.087772 2.135376 16 H 4.451671 3.458476 2.169222 1.090646 2.151930 6 7 8 9 10 6 C 0.000000 7 H 4.633251 0.000000 8 H 3.660499 3.051779 0.000000 9 H 2.078485 4.881398 2.754602 0.000000 10 H 1.081685 4.480495 4.251536 3.055610 0.000000 11 H 1.081219 5.416920 4.123213 2.431125 1.832359 12 H 4.683552 1.832245 2.412411 4.742377 4.803450 13 H 4.259402 3.678850 2.436762 3.021443 4.725114 14 H 4.356280 2.544331 3.071510 3.941314 4.414134 15 H 2.598717 3.500895 3.720541 3.086316 2.394014 16 H 3.187692 4.612350 3.834421 2.579335 3.480984 11 12 13 14 15 11 H 0.000000 12 H 5.156277 0.000000 13 H 5.057668 4.173320 0.000000 14 H 5.333344 3.759725 1.755116 0.000000 15 H 3.678944 4.512503 3.022934 2.343599 0.000000 16 H 4.110525 5.397474 2.345349 2.629680 1.754506 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): 5.4974638 2.2943237 1.8413742 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9926126432 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000093 0.000136 -0.000081 Rot= 1.000000 0.000047 0.000235 -0.000081 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191101. 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) = -230.170199179 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179162. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.48D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.65D-05 2.72D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.45D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.41D-09 9.78D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.89D-12 2.81D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.57D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 244 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 -0.000718707 -0.000845478 0.000994017 2 6 -0.000036611 0.000739703 0.000111163 3 6 0.000140051 -0.000119148 -0.001520500 4 6 -0.000585480 0.000796086 0.001421000 5 6 0.000822025 -0.000938601 0.000238573 6 6 0.000442029 -0.000092875 -0.001004841 7 1 -0.000092624 -0.000198481 -0.000105534 8 1 0.000034234 0.000183668 0.000208804 9 1 0.000169087 -0.000236183 0.000278574 10 1 -0.000072495 0.000134892 -0.000349393 11 1 0.000068942 -0.000192005 -0.000062396 12 1 -0.000036797 -0.000072083 0.000226566 13 1 0.000244746 0.000353654 -0.000028357 14 1 0.000073734 -0.000071253 -0.000519653 15 1 -0.000255013 0.000205282 -0.000290819 16 1 -0.000197119 0.000352824 0.000402796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520500 RMS 0.000509929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 31 Maximum DWI gradient std dev = 0.088948665 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27781 NET REACTION COORDINATE UP TO THIS POINT = 15.24603 # OF POINTS ALONG THE PATH = 55 # 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 -2.122554 0.970894 0.310869 2 6 0 -1.396224 0.174753 -0.430789 3 6 0 -0.781636 -1.146172 0.024037 4 6 0 0.719826 -1.011863 0.423750 5 6 0 1.491114 -0.014136 -0.433540 6 6 0 2.094311 1.044491 0.044362 7 1 0 -2.367240 0.741143 1.339073 8 1 0 -1.176467 0.452468 -1.456038 9 1 0 1.518652 -0.224834 -1.497608 10 1 0 2.085367 1.281911 1.099647 11 1 0 2.633279 1.735363 -0.589087 12 1 0 -2.518658 1.901730 -0.070602 13 1 0 -0.871678 -1.869040 -0.785787 14 1 0 -1.332583 -1.539880 0.875903 15 1 0 0.785095 -0.697831 1.463180 16 1 0 1.186632 -1.994938 0.351337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308224 0.000000 3 C 2.522360 1.526247 0.000000 4 C 3.467447 2.572151 1.559550 0.000000 5 C 3.818773 2.893512 2.579976 1.524891 0.000000 6 C 4.225919 3.628506 3.615313 2.502347 1.308789 7 H 1.081601 2.096683 2.793818 3.666172 4.312714 8 H 2.070218 1.084691 2.214084 3.045291 2.894687 9 H 4.237774 3.129581 2.907850 2.224669 1.085076 10 H 4.292494 3.960998 3.907970 2.753714 2.093690 11 H 4.900233 4.324056 4.510079 3.497770 2.095109 12 H 1.081145 2.090943 3.509404 4.384197 4.458760 13 H 3.291287 2.139687 1.089248 2.174998 3.024489 14 H 2.692081 2.156724 1.088221 2.166939 3.466382 15 H 3.544981 3.017727 2.174118 1.087792 2.136223 16 H 4.443930 3.462720 2.168319 1.090683 2.152282 6 7 8 9 10 6 C 0.000000 7 H 4.655506 0.000000 8 H 3.646873 3.051871 0.000000 9 H 2.078519 4.907140 2.779232 0.000000 10 H 1.081699 4.491710 4.225998 3.055679 0.000000 11 H 1.081226 5.450822 4.112370 2.431085 1.832389 12 H 4.693353 1.832232 2.412731 4.781055 4.790689 13 H 4.239682 3.683041 2.435474 2.987270 4.714602 14 H 4.371960 2.547176 3.071119 3.936044 4.437899 15 H 2.600534 3.467458 3.700372 3.086761 2.396298 16 H 3.186887 4.592578 3.852355 2.581105 3.479287 11 12 13 14 15 11 H 0.000000 12 H 5.180633 0.000000 13 H 5.031415 4.176451 0.000000 14 H 5.348035 3.761293 1.755561 0.000000 15 H 3.680763 4.474929 3.028941 2.353402 0.000000 16 H 4.110029 5.393629 2.354898 2.613177 1.754969 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): 5.5243584 2.2847850 1.8394234 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9815670436 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000099 0.000132 -0.000082 Rot= 1.000000 0.000050 0.000229 -0.000081 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191115. 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) = -230.170566920 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179181. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.47D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.69D-05 2.72D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.45D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.43D-09 9.76D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.93D-12 2.83D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.63D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 243 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 -0.000754805 -0.000863799 0.000939437 2 6 -0.000066513 0.000737998 0.000118799 3 6 0.000156495 -0.000041460 -0.001436931 4 6 -0.000565207 0.000781598 0.001308808 5 6 0.000840906 -0.000926776 0.000250014 6 6 0.000454993 -0.000107447 -0.000961506 7 1 -0.000090264 -0.000193401 -0.000113964 8 1 0.000027156 0.000175510 0.000210886 9 1 0.000168839 -0.000225002 0.000296392 10 1 -0.000068740 0.000123671 -0.000363846 11 1 0.000066729 -0.000193165 -0.000049206 12 1 -0.000044478 -0.000079173 0.000219616 13 1 0.000225528 0.000336505 -0.000016092 14 1 0.000076953 -0.000052249 -0.000487317 15 1 -0.000230495 0.000187569 -0.000282744 16 1 -0.000197096 0.000339619 0.000367653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436931 RMS 0.000493504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000404 at pt 31 Maximum DWI gradient std dev = 0.089220092 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 15.52383 # OF POINTS ALONG THE PATH = 56 # 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 -2.130412 0.963074 0.319646 2 6 0 -1.396390 0.181071 -0.429455 3 6 0 -0.779469 -1.143817 0.010385 4 6 0 0.713787 -1.002931 0.434416 5 6 0 1.499100 -0.023094 -0.430626 6 6 0 2.098681 1.043146 0.034668 7 1 0 -2.381578 0.716043 1.342276 8 1 0 -1.169653 0.475709 -1.448453 9 1 0 1.539552 -0.253986 -1.490128 10 1 0 2.076818 1.300839 1.085011 11 1 0 2.647402 1.720504 -0.604983 12 1 0 -2.526863 1.898676 -0.049594 13 1 0 -0.850836 -1.853036 -0.813222 14 1 0 -1.339357 -1.556753 0.847207 15 1 0 0.760717 -0.668126 1.468354 16 1 0 1.180717 -1.987616 0.389454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308232 0.000000 3 C 2.521840 1.526230 0.000000 4 C 3.459453 2.569238 1.558675 0.000000 5 C 3.835204 2.902679 2.577284 1.524827 0.000000 6 C 4.239439 3.629615 3.614851 2.502830 1.308764 7 H 1.081611 2.096622 2.792806 3.655184 4.330031 8 H 2.070448 1.084701 2.214343 3.046132 2.899486 9 H 4.269092 3.151833 2.901930 2.224113 1.085123 10 H 4.289597 3.951032 3.910184 2.754720 2.093731 11 H 4.925053 4.330464 4.508488 3.498045 2.095025 12 H 1.081139 2.091036 3.509094 4.376689 4.477361 13 H 3.294113 2.140676 1.089225 2.174241 3.002877 14 H 2.693254 2.157116 1.088238 2.166222 3.470131 15 H 3.512686 2.995985 2.173507 1.087808 2.137149 16 H 4.435653 3.466308 2.167492 1.090710 2.152498 6 7 8 9 10 6 C 0.000000 7 H 4.678627 0.000000 8 H 3.633681 3.051998 0.000000 9 H 2.078504 4.933430 2.806062 0.000000 10 H 1.081713 4.503938 4.199863 3.055728 0.000000 11 H 1.081232 5.485563 4.102544 2.430931 1.832421 12 H 4.704751 1.832220 2.413226 4.821288 4.778976 13 H 4.219767 3.686395 2.434793 2.954508 4.703336 14 H 4.386319 2.548905 3.070791 3.930452 4.460115 15 H 2.602701 3.435962 3.680007 3.087186 2.399145 16 H 3.186541 4.572481 3.869123 2.582066 3.478610 11 12 13 14 15 11 H 0.000000 12 H 5.207036 0.000000 13 H 5.005120 4.179418 0.000000 14 H 5.361298 3.762234 1.755979 0.000000 15 H 3.682915 4.438560 3.034255 2.363428 0.000000 16 H 4.109771 5.389079 2.364688 2.597298 1.755415 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): 5.5536970 2.2744025 1.8370258 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9638930522 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000106 0.000124 -0.000083 Rot= 1.000000 0.000053 0.000224 -0.000081 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191115. 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) = -230.170918710 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179181. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.46D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.72D-05 2.72D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.46D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.45D-09 9.79D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 2.96D-12 2.84D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.68D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 243 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 -0.000787739 -0.000870354 0.000867826 2 6 -0.000095022 0.000732345 0.000130262 3 6 0.000166047 0.000032730 -0.001329583 4 6 -0.000528014 0.000750202 0.001179220 5 6 0.000848731 -0.000901255 0.000252614 6 6 0.000464127 -0.000120607 -0.000904361 7 1 -0.000087645 -0.000185071 -0.000124434 8 1 0.000020082 0.000165090 0.000213616 9 1 0.000165306 -0.000209083 0.000312512 10 1 -0.000062935 0.000108837 -0.000375891 11 1 0.000062829 -0.000191671 -0.000034076 12 1 -0.000051742 -0.000085416 0.000209121 13 1 0.000203421 0.000316555 -0.000003527 14 1 0.000079303 -0.000033219 -0.000450188 15 1 -0.000202694 0.000167847 -0.000271854 16 1 -0.000194055 0.000323070 0.000328744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329583 RMS 0.000471331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 23 Maximum DWI gradient std dev = 0.090696194 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 15.80163 # OF POINTS ALONG THE PATH = 57 # 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 -2.139123 0.954851 0.328187 2 6 0 -1.396778 0.187609 -0.427966 3 6 0 -0.777164 -1.140776 -0.002815 4 6 0 0.707875 -0.994022 0.444489 5 6 0 1.507588 -0.032252 -0.427488 6 6 0 2.103391 1.041567 0.024974 7 1 0 -2.396805 0.690289 1.344806 8 1 0 -1.162979 0.499239 -1.440302 9 1 0 1.561467 -0.283553 -1.481780 10 1 0 2.068173 1.319827 1.069704 11 1 0 2.662176 1.705094 -0.620447 12 1 0 -2.536424 1.894873 -0.028683 13 1 0 -0.830555 -1.836557 -0.839117 14 1 0 -1.345251 -1.571961 0.819160 15 1 0 0.737374 -0.639369 1.472448 16 1 0 1.173875 -1.980018 0.425988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308244 0.000000 3 C 2.521140 1.526199 0.000000 4 C 3.452105 2.566514 1.557870 0.000000 5 C 3.852780 2.912675 2.574736 1.524758 0.000000 6 C 4.254220 3.631195 3.613999 2.503414 1.308736 7 H 1.081622 2.096535 2.791437 3.645067 4.348261 8 H 2.070747 1.084712 2.214695 3.046697 2.905203 9 H 4.301627 3.175489 2.896785 2.223488 1.085167 10 H 4.287703 3.940915 3.911624 2.755939 2.093790 11 H 4.951288 4.337616 4.506607 3.498373 2.094917 12 H 1.081132 2.091165 3.508680 4.369793 4.497432 13 H 3.296499 2.141706 1.089203 2.173540 2.981924 14 H 2.693708 2.157328 1.088249 2.165575 3.473258 15 H 3.482113 2.974907 2.172933 1.087818 2.138125 16 H 4.427074 3.469309 2.166738 1.090727 2.152575 6 7 8 9 10 6 C 0.000000 7 H 4.702884 0.000000 8 H 3.620819 3.052155 0.000000 9 H 2.078445 4.960431 2.834977 0.000000 10 H 1.081726 4.517524 4.172989 3.055757 0.000000 11 H 1.081239 5.521353 4.093661 2.430674 1.832453 12 H 4.717934 1.832208 2.413879 4.863101 4.768590 13 H 4.199797 3.688849 2.434723 2.923458 4.691373 14 H 4.399362 2.549479 3.070547 3.924707 4.480700 15 H 2.605135 3.406958 3.659493 3.087588 2.402431 16 H 3.186658 4.552420 3.884668 2.582209 3.478953 11 12 13 14 15 11 H 0.000000 12 H 5.235614 0.000000 13 H 4.978984 4.182148 0.000000 14 H 5.373177 3.762535 1.756361 0.000000 15 H 3.685320 4.403809 3.038914 2.373571 0.000000 16 H 4.109759 5.384035 2.374619 2.582071 1.755834 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): 5.5857315 2.2630697 1.8340669 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9377113522 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000114 0.000113 -0.000084 Rot= 1.000000 0.000055 0.000219 -0.000080 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191129. 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) = -230.171250528 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179200. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.45D-02 4.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.76D-05 2.71D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.46D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.47D-09 9.96D-06. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.00D-12 2.84D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.74D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 243 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 -0.000815901 -0.000865632 0.000781732 2 6 -0.000120579 0.000723731 0.000146181 3 6 0.000168891 0.000100881 -0.001203768 4 6 -0.000475871 0.000703945 0.001037890 5 6 0.000844748 -0.000863476 0.000245880 6 6 0.000468738 -0.000131882 -0.000836193 7 1 -0.000084841 -0.000173742 -0.000137051 8 1 0.000013321 0.000152781 0.000217502 9 1 0.000158411 -0.000188952 0.000326033 10 1 -0.000055190 0.000090851 -0.000384836 11 1 0.000057362 -0.000187425 -0.000017820 12 1 -0.000058253 -0.000090395 0.000195466 13 1 0.000179304 0.000294102 0.000008245 14 1 0.000080354 -0.000015131 -0.000409248 15 1 -0.000172750 0.000147135 -0.000257596 16 1 -0.000187744 0.000303210 0.000287582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203768 RMS 0.000444676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000341 at pt 11 Maximum DWI gradient std dev = 0.093384284 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27779 NET REACTION COORDINATE UP TO THIS POINT = 16.07942 # OF POINTS ALONG THE PATH = 58 # 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 -2.148845 0.946224 0.336404 2 6 0 -1.397367 0.194424 -0.426242 3 6 0 -0.774744 -1.137020 -0.015464 4 6 0 0.702192 -0.985198 0.453911 5 6 0 1.516597 -0.041593 -0.424167 6 6 0 2.108487 1.039729 0.015293 7 1 0 -2.413254 0.663861 1.346501 8 1 0 -1.156273 0.523156 -1.431445 9 1 0 1.584354 -0.313419 -1.472592 10 1 0 2.059536 1.338730 1.053732 11 1 0 2.677607 1.689183 -0.635400 12 1 0 -2.547477 1.890300 -0.008040 13 1 0 -0.811039 -1.819640 -0.863421 14 1 0 -1.350275 -1.585437 0.791987 15 1 0 0.715337 -0.611700 1.475520 16 1 0 1.166226 -1.972279 0.460718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308262 0.000000 3 C 2.520291 1.526152 0.000000 4 C 3.445666 2.564045 1.557146 0.000000 5 C 3.871655 2.923507 2.572400 1.524685 0.000000 6 C 4.270448 3.633250 3.612783 2.504072 1.308708 7 H 1.081636 2.096429 2.789774 3.636224 4.367684 8 H 2.071105 1.084723 2.215118 3.046898 2.911663 9 H 4.335429 3.200534 2.892556 2.222815 1.085207 10 H 4.287084 3.930641 3.912245 2.757319 2.093863 11 H 4.979059 4.345511 4.504494 3.498738 2.094791 12 H 1.081124 2.091325 3.508176 4.363741 4.519078 13 H 3.298380 2.142746 1.089182 2.172907 2.961804 14 H 2.693432 2.157361 1.088252 2.164996 3.475836 15 H 3.453730 2.954667 2.172404 1.087823 2.139124 16 H 4.418462 3.471788 2.166050 1.090735 2.152517 6 7 8 9 10 6 C 0.000000 7 H 4.728587 0.000000 8 H 3.608123 3.052341 0.000000 9 H 2.078347 4.988310 2.865761 0.000000 10 H 1.081736 4.532882 4.145201 3.055766 0.000000 11 H 1.081244 5.558424 4.085577 2.430330 1.832483 12 H 4.733077 1.832198 2.414666 4.906457 4.759849 13 H 4.179923 3.690342 2.435268 2.894425 4.678779 14 H 4.411098 2.548873 3.070416 3.918979 4.499564 15 H 2.607747 3.381093 3.638856 3.087965 2.406024 16 H 3.187233 4.532827 3.898907 2.581537 3.480295 11 12 13 14 15 11 H 0.000000 12 H 5.266453 0.000000 13 H 4.953229 4.184561 0.000000 14 H 5.383716 3.762191 1.756702 0.000000 15 H 3.687892 4.371145 3.042957 2.383723 0.000000 16 H 4.109994 5.378739 2.384579 2.567520 1.756217 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): 5.6207293 2.2506903 1.8304290 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9011812376 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000123 0.000098 -0.000086 Rot= 1.000000 0.000054 0.000215 -0.000080 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191129. 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) = -230.171559379 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179200. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.44D-02 4.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.79D-05 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.47D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.50D-09 1.01D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.05D-12 2.92D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.79D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 243 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 -0.000837368 -0.000851093 0.000684182 2 6 -0.000141878 0.000713280 0.000166777 3 6 0.000165646 0.000160935 -0.001065335 4 6 -0.000411780 0.000645613 0.000890830 5 6 0.000828316 -0.000815134 0.000230096 6 6 0.000468498 -0.000141015 -0.000760327 7 1 -0.000081763 -0.000159763 -0.000152080 8 1 0.000007052 0.000138930 0.000223223 9 1 0.000148191 -0.000165399 0.000335734 10 1 -0.000045673 0.000070452 -0.000389666 11 1 0.000050587 -0.000180429 -0.000001456 12 1 -0.000063725 -0.000093726 0.000179202 13 1 0.000154186 0.000269543 0.000018256 14 1 0.000079740 0.000001144 -0.000365627 15 1 -0.000141961 0.000126463 -0.000239571 16 1 -0.000178068 0.000280197 0.000245761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065335 RMS 0.000414981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000312 at pt 13 Maximum DWI gradient std dev = 0.097279807 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 16.35719 # OF POINTS ALONG THE PATH = 59 # 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 -2.159741 0.937199 0.344187 2 6 0 -1.398119 0.201574 -0.424187 3 6 0 -0.772236 -1.132526 -0.027450 4 6 0 0.696854 -0.976533 0.462621 5 6 0 1.526124 -0.051087 -0.420720 6 6 0 2.114011 1.037602 0.005646 7 1 0 -2.431317 0.636739 1.347155 8 1 0 -1.149295 0.547572 -1.421698 9 1 0 1.608096 -0.343411 -1.462629 10 1 0 2.051058 1.357357 1.037131 11 1 0 2.693669 1.672847 -0.649761 12 1 0 -2.560135 1.884950 0.012129 13 1 0 -0.792501 -1.802330 -0.886070 14 1 0 -1.354446 -1.597118 0.765942 15 1 0 0.694896 -0.585284 1.477647 16 1 0 1.157916 -1.964547 0.493401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308286 0.000000 3 C 2.519334 1.526091 0.000000 4 C 3.440426 2.561890 1.556512 0.000000 5 C 3.891966 2.935140 2.570337 1.524609 0.000000 6 C 4.288315 3.635761 3.611229 2.504775 1.308679 7 H 1.081653 2.096311 2.787900 3.629119 4.388602 8 H 2.071511 1.084737 2.215588 3.046608 2.918599 9 H 4.370486 3.226872 2.889364 2.222115 1.085241 10 H 4.288069 3.920218 3.912012 2.758799 2.093943 11 H 5.008463 4.354108 4.502209 3.499126 2.094652 12 H 1.081115 2.091508 3.507608 4.358785 4.542368 13 H 3.299682 2.143768 1.089164 2.172347 2.942691 14 H 2.692423 2.157222 1.088248 2.164477 3.477939 15 H 3.428066 2.935444 2.171927 1.087822 2.140118 16 H 4.410130 3.473811 2.165418 1.090732 2.152330 6 7 8 9 10 6 C 0.000000 7 H 4.756085 0.000000 8 H 3.595359 3.052552 0.000000 9 H 2.078215 5.017215 2.898057 0.000000 10 H 1.081743 4.550505 4.116291 3.055753 0.000000 11 H 1.081249 5.597024 4.078051 2.429922 1.832509 12 H 4.750335 1.832189 2.415555 4.951228 4.753113 13 H 4.160311 3.690809 2.436440 2.867705 4.665636 14 H 4.421537 2.547073 3.070431 3.913434 4.516627 15 H 2.610446 3.359104 3.618094 3.088310 2.409789 16 H 3.188247 4.514220 3.911722 2.580077 3.482584 11 12 13 14 15 11 H 0.000000 12 H 5.299579 0.000000 13 H 4.928091 4.186565 0.000000 14 H 5.392969 3.761212 1.756997 0.000000 15 H 3.690544 4.341085 3.046426 2.393770 0.000000 16 H 4.110473 5.373468 2.394449 2.553673 1.756558 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): 5.6589682 2.2371874 1.8259972 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8526464675 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000133 0.000081 -0.000088 Rot= 1.000000 0.000051 0.000211 -0.000079 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191115. 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) = -230.171843371 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179181. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.43D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.83D-05 2.66D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.48D-07 1.15D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.53D-09 1.03D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.09D-12 3.01D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 243 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 -0.000849921 -0.000829175 0.000578586 2 6 -0.000158149 0.000702285 0.000191815 3 6 0.000157316 0.000211377 -0.000920436 4 6 -0.000339671 0.000578646 0.000744205 5 6 0.000799059 -0.000758117 0.000206401 6 6 0.000463525 -0.000148001 -0.000680529 7 1 -0.000078081 -0.000143526 -0.000170004 8 1 0.000001224 0.000123792 0.000231648 9 1 0.000134884 -0.000139553 0.000340009 10 1 -0.000034664 0.000048725 -0.000388975 11 1 0.000042931 -0.000170813 0.000013825 12 1 -0.000067958 -0.000095085 0.000161037 13 1 0.000129144 0.000243397 0.000025763 14 1 0.000077205 0.000014887 -0.000320590 15 1 -0.000111717 0.000106809 -0.000217645 16 1 -0.000165129 0.000254351 0.000204890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920436 RMS 0.000383795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 17 Maximum DWI gradient std dev = 0.102356661 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27775 NET REACTION COORDINATE UP TO THIS POINT = 16.63494 # OF POINTS ALONG THE PATH = 60 # 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 -2.171973 0.927787 0.351400 2 6 0 -1.398970 0.209116 -0.421689 3 6 0 -0.769669 -1.127287 -0.038641 4 6 0 0.691982 -0.968116 0.470566 5 6 0 1.536132 -0.060681 -0.417222 6 6 0 2.120006 1.035156 -0.003941 7 1 0 -2.451431 0.608904 1.346506 8 1 0 -1.141738 0.572611 -1.410828 9 1 0 1.632468 -0.373286 -1.452016 10 1 0 2.042955 1.375463 1.019985 11 1 0 2.710298 1.656195 -0.663462 12 1 0 -2.574478 1.878837 0.031581 13 1 0 -0.775166 -1.784689 -0.906996 14 1 0 -1.357788 -1.606948 0.741295 15 1 0 0.676352 -0.560309 1.478927 16 1 0 1.149129 -1.956982 0.523779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308315 0.000000 3 C 2.518316 1.526014 0.000000 4 C 3.436698 2.560093 1.555973 0.000000 5 C 3.913808 2.947480 2.568597 1.524531 0.000000 6 C 4.308002 3.638687 3.609374 2.505495 1.308651 7 H 1.081674 2.096191 2.785914 3.624267 4.411320 8 H 2.071952 1.084755 2.216074 3.045655 2.925628 9 H 4.406685 3.254287 2.887284 2.221409 1.085265 10 H 4.291042 3.909685 3.910921 2.760318 2.094026 11 H 5.039553 4.363322 4.499816 3.499518 2.094508 12 H 1.081106 2.091707 3.507000 4.355182 4.567305 13 H 3.300327 2.144741 1.089150 2.171863 2.924753 14 H 2.690687 2.156923 1.088236 2.164014 3.479637 15 H 3.405687 2.917416 2.171509 1.087815 2.141081 16 H 4.402422 3.475442 2.164832 1.090720 2.152025 6 7 8 9 10 6 C 0.000000 7 H 4.785753 0.000000 8 H 3.582213 3.052786 0.000000 9 H 2.078057 5.047242 2.931320 0.000000 10 H 1.081744 4.570967 4.086036 3.055718 0.000000 11 H 1.081250 5.637396 4.070736 2.429471 1.832525 12 H 4.769826 1.832184 2.416509 4.997150 4.748792 13 H 4.141141 3.690180 2.438255 2.843555 4.652056 14 H 4.430704 2.544079 3.070634 3.908217 4.531832 15 H 2.613148 3.341800 3.597172 3.088618 2.413596 16 H 3.189667 4.497186 3.922960 2.577882 3.485733 11 12 13 14 15 11 H 0.000000 12 H 5.334934 0.000000 13 H 4.903820 4.188063 0.000000 14 H 5.400997 3.759618 1.757243 0.000000 15 H 3.693190 4.314179 3.049366 2.403597 0.000000 16 H 4.111184 5.368520 2.404103 2.540564 1.756849 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): 5.7007241 2.2225172 1.8206705 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7908441932 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000144 0.000061 -0.000091 Rot= 1.000000 0.000045 0.000208 -0.000078 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191129. 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) = -230.172101752 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179200. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.41D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.87D-05 2.48D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.49D-07 1.16D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.57D-09 1.08D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.15D-12 3.10D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.90D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 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 -0.000851176 -0.000803153 0.000468626 2 6 -0.000169472 0.000692159 0.000220605 3 6 0.000145218 0.000251276 -0.000775236 4 6 -0.000264181 0.000507008 0.000604020 5 6 0.000757106 -0.000694464 0.000176789 6 6 0.000454431 -0.000153115 -0.000600807 7 1 -0.000073167 -0.000125369 -0.000191534 8 1 -0.000004544 0.000107460 0.000243818 9 1 0.000119024 -0.000112930 0.000336904 10 1 -0.000022612 0.000027156 -0.000380981 11 1 0.000035004 -0.000158855 0.000026723 12 1 -0.000070872 -0.000094253 0.000141806 13 1 0.000105247 0.000216315 0.000030348 14 1 0.000072661 0.000025581 -0.000275504 15 1 -0.000083405 0.000088998 -0.000192073 16 1 -0.000149263 0.000226188 0.000166494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851176 RMS 0.000352685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000397 at pt 13 Maximum DWI gradient std dev = 0.108509777 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27773 NET REACTION COORDINATE UP TO THIS POINT = 16.91267 # OF POINTS ALONG THE PATH = 61 # 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 -2.185677 0.918007 0.357884 2 6 0 -1.399831 0.217101 -0.418621 3 6 0 -0.767072 -1.121313 -0.048894 4 6 0 0.687701 -0.960043 0.477700 5 6 0 1.546535 -0.070298 -0.413767 6 6 0 2.126513 1.032360 -0.013432 7 1 0 -2.474043 0.580342 1.344242 8 1 0 -1.133233 0.598395 -1.398561 9 1 0 1.657107 -0.402714 -1.440948 10 1 0 2.035532 1.392747 1.002441 11 1 0 2.727385 1.639367 -0.676451 12 1 0 -2.590530 1.871998 0.050044 13 1 0 -0.759246 -1.766797 -0.926119 14 1 0 -1.360339 -1.614890 0.718331 15 1 0 0.660003 -0.536983 1.479482 16 1 0 1.140081 -1.949747 0.551593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308351 0.000000 3 C 2.517287 1.525921 0.000000 4 C 3.434782 2.558681 1.555530 0.000000 5 C 3.937207 2.960354 2.567206 1.524453 0.000000 6 C 4.329657 3.641968 3.607271 2.506204 1.308624 7 H 1.081700 2.096082 2.783920 3.622196 4.436099 8 H 2.072412 1.084778 2.216545 3.043827 2.932256 9 H 4.443770 3.282407 2.886320 2.220715 1.085278 10 H 4.296444 3.899138 3.909014 2.761814 2.094102 11 H 5.072315 4.373011 4.497378 3.499900 2.094364 12 H 1.081097 2.091912 3.506380 4.353177 4.593794 13 H 3.300233 2.145635 1.089143 2.171455 2.908134 14 H 2.688247 2.156481 1.088218 2.163608 3.480996 15 H 3.387163 2.900751 2.171156 1.087803 2.141992 16 H 4.395702 3.476737 2.164283 1.090698 2.151616 6 7 8 9 10 6 C 0.000000 7 H 4.817957 0.000000 8 H 3.568313 3.053042 0.000000 9 H 2.077880 5.078394 2.964795 0.000000 10 H 1.081736 4.594898 4.054242 3.055657 0.000000 11 H 1.081248 5.679752 4.063181 2.429001 1.832528 12 H 4.791609 1.832182 2.417486 5.043788 4.747335 13 H 4.122607 3.688377 2.440737 2.822151 4.638194 14 H 4.438643 2.539910 3.071065 3.903440 4.545167 15 H 2.615776 3.330007 3.576019 3.088877 2.417334 16 H 3.191435 4.482358 3.932440 2.575043 3.489607 11 12 13 14 15 11 H 0.000000 12 H 5.372349 0.000000 13 H 4.880664 4.188952 0.000000 14 H 5.407873 3.757442 1.757442 0.000000 15 H 3.695756 4.290973 3.051824 2.413093 0.000000 16 H 4.112099 5.364210 2.413410 2.528247 1.757087 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): 5.7462467 2.2066850 1.8143752 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7151503805 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000155 0.000038 -0.000096 Rot= 1.000000 0.000033 0.000206 -0.000076 Ang= 0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191144. 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) = -230.172334875 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179221. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.91D-05 2.60D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.50D-07 1.17D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.61D-09 1.06D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.22D-12 3.18D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 2.96D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 243 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 -0.000838868 -0.000776741 0.000358106 2 6 -0.000177112 0.000684350 0.000252050 3 6 0.000130893 0.000280314 -0.000635515 4 6 -0.000190221 0.000434854 0.000475756 5 6 0.000703400 -0.000626282 0.000143980 6 6 0.000442335 -0.000156786 -0.000525032 7 1 -0.000066079 -0.000105473 -0.000217536 8 1 -0.000011017 0.000089789 0.000260800 9 1 0.000101528 -0.000087430 0.000324313 10 1 -0.000010201 0.000007550 -0.000363829 11 1 0.000027537 -0.000145043 0.000036022 12 1 -0.000072530 -0.000091190 0.000122420 13 1 0.000083445 0.000189066 0.000031959 14 1 0.000066237 0.000032944 -0.000231749 15 1 -0.000058261 0.000073612 -0.000163645 16 1 -0.000131086 0.000196466 0.000131900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838868 RMS 0.000323115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000399 at pt 13 Maximum DWI gradient std dev = 0.115553081 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27770 NET REACTION COORDINATE UP TO THIS POINT = 17.19038 # OF POINTS ALONG THE PATH = 62 # 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 -2.200937 0.907887 0.363461 2 6 0 -1.400595 0.225558 -0.414855 3 6 0 -0.764476 -1.114647 -0.058063 4 6 0 0.684122 -0.952409 0.483997 5 6 0 1.557191 -0.079825 -0.410469 6 6 0 2.133571 1.029187 -0.022776 7 1 0 -2.499546 0.551055 1.340009 8 1 0 -1.123393 0.625016 -1.384597 9 1 0 1.681506 -0.431281 -1.429709 10 1 0 2.029174 1.408859 0.984728 11 1 0 2.744771 1.622533 -0.688704 12 1 0 -2.608237 1.864499 0.067234 13 1 0 -0.744935 -1.748761 -0.943364 14 1 0 -1.362157 -1.620944 0.697321 15 1 0 0.646107 -0.515506 1.479462 16 1 0 1.131022 -1.942995 0.576612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308394 0.000000 3 C 2.516296 1.525811 0.000000 4 C 3.434938 2.557653 1.555180 0.000000 5 C 3.962079 2.973513 2.566161 1.524376 0.000000 6 C 4.353373 3.645529 3.604989 2.506879 1.308598 7 H 1.081731 2.095994 2.782021 3.623383 4.463104 8 H 2.072878 1.084807 2.216967 3.040893 2.937900 9 H 4.481316 3.310697 2.886387 2.220050 1.085277 10 H 4.304741 3.888747 3.906402 2.763238 2.094164 11 H 5.106643 4.382989 4.494961 3.500262 2.094227 12 H 1.081088 2.092113 3.505777 4.352964 4.621622 13 H 3.299320 2.146427 1.089146 2.171115 2.892941 14 H 2.685144 2.155918 1.088193 2.163262 3.482073 15 H 3.373005 2.885585 2.170875 1.087786 2.142833 16 H 4.390320 3.477746 2.163766 1.090668 2.151127 6 7 8 9 10 6 C 0.000000 7 H 4.852996 0.000000 8 H 3.553270 3.053317 0.000000 9 H 2.077688 5.110530 2.997542 0.000000 10 H 1.081718 4.622917 4.020795 3.055568 0.000000 11 H 1.081243 5.724212 4.054874 2.428533 1.832515 12 H 4.815662 1.832187 2.418449 5.090515 4.749210 13 H 4.104908 3.685323 2.443919 2.803552 4.624261 14 H 4.445430 2.534616 3.071763 3.899159 4.556691 15 H 2.618272 3.324475 3.554540 3.089081 2.420913 16 H 3.193467 4.470356 3.939976 2.571699 3.494018 11 12 13 14 15 11 H 0.000000 12 H 5.411533 0.000000 13 H 4.858860 4.189136 0.000000 14 H 5.413692 3.754736 1.757597 0.000000 15 H 3.698182 4.271952 3.053850 2.422160 0.000000 16 H 4.113174 5.360834 2.422244 2.516789 1.757272 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): 5.7957207 2.1897601 1.8070808 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6257880726 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000166 0.000015 -0.000102 Rot= 1.000000 0.000016 0.000203 -0.000073 Ang= 0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191114. 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) = -230.172544068 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179179. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.38D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.95D-05 2.74D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.51D-07 1.19D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.66D-09 1.08D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.30D-12 3.26D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.03D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 243 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 -0.000811324 -0.000753400 0.000250805 2 6 -0.000183414 0.000679835 0.000284691 3 6 0.000115911 0.000298722 -0.000506286 4 6 -0.000122462 0.000366266 0.000363715 5 6 0.000639958 -0.000555819 0.000110998 6 6 0.000428650 -0.000159635 -0.000456496 7 1 -0.000055652 -0.000083797 -0.000248687 8 1 -0.000019326 0.000070439 0.000283357 9 1 0.000083636 -0.000065077 0.000300759 10 1 0.000001691 -0.000008164 -0.000336108 11 1 0.000021329 -0.000130010 0.000040800 12 1 -0.000073131 -0.000086059 0.000103784 13 1 0.000064474 0.000162571 0.000031050 14 1 0.000058351 0.000037032 -0.000190713 15 1 -0.000037198 0.000060874 -0.000133734 16 1 -0.000111492 0.000166224 0.000102065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811324 RMS 0.000296349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 11 Maximum DWI gradient std dev = 0.123455016 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27767 NET REACTION COORDINATE UP TO THIS POINT = 17.46805 # OF POINTS ALONG THE PATH = 63 # 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 -2.217760 0.897466 0.367954 2 6 0 -1.401156 0.234488 -0.410276 3 6 0 -0.761912 -1.107363 -0.066015 4 6 0 0.681329 -0.945297 0.489458 5 6 0 1.567905 -0.089125 -0.407453 6 6 0 2.141213 1.025616 -0.031911 7 1 0 -2.528189 0.521082 1.333455 8 1 0 -1.111891 0.652507 -1.368646 9 1 0 1.705035 -0.458512 -1.418660 10 1 0 2.024337 1.423434 0.967154 11 1 0 2.762266 1.605880 -0.700230 12 1 0 -2.627460 1.856431 0.082881 13 1 0 -0.732369 -1.730713 -0.958671 14 1 0 -1.363313 -1.625161 0.678499 15 1 0 0.634846 -0.496043 1.479030 16 1 0 1.122212 -1.936848 0.598671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308443 0.000000 3 C 2.515385 1.525684 0.000000 4 C 3.437332 2.556982 1.554915 0.000000 5 C 3.988217 2.986647 2.565431 1.524302 0.000000 6 C 4.379150 3.649304 3.602623 2.507505 1.308572 7 H 1.081769 2.095933 2.780303 3.628168 4.492338 8 H 2.073338 1.084845 2.217313 3.036637 2.941975 9 H 4.518737 3.338490 2.887297 2.219425 1.085261 10 H 4.316372 3.878777 3.903275 2.764552 2.094209 11 H 5.142327 4.393049 4.492633 3.500594 2.094101 12 H 1.081081 2.092301 3.505213 4.354660 4.650452 13 H 3.297521 2.147098 1.089162 2.170829 2.879221 14 H 2.681448 2.155262 1.088163 2.162987 3.482920 15 H 3.363587 2.872013 2.170670 1.087769 2.143595 16 H 4.386567 3.478514 2.163279 1.090632 2.150583 6 7 8 9 10 6 C 0.000000 7 H 4.891021 0.000000 8 H 3.536772 3.053608 0.000000 9 H 2.077489 5.143338 3.028521 0.000000 10 H 1.081689 4.655524 3.985752 3.055452 0.000000 11 H 1.081233 5.770752 4.045342 2.428085 1.832484 12 H 4.841867 1.832197 2.419362 5.136546 4.754855 13 H 4.088240 3.680950 2.447827 2.787655 4.610518 14 H 4.451179 2.528293 3.072749 3.895369 4.566555 15 H 2.620597 3.325737 3.532636 3.089226 2.424272 16 H 3.195651 4.461699 3.945416 2.568030 3.498729 11 12 13 14 15 11 H 0.000000 12 H 5.452081 0.000000 13 H 4.838608 4.188533 0.000000 14 H 5.418572 3.751574 1.757714 0.000000 15 H 3.700429 4.257465 3.055499 2.430719 0.000000 16 H 4.114346 5.358642 2.430489 2.506263 1.757406 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): 5.8492220 2.1718801 1.7988120 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5239045916 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000175 -0.000008 -0.000111 Rot= 1.000000 -0.000007 0.000201 -0.000069 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191157. 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) = -230.172731421 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179238. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.37D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 8.98D-05 2.73D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.52D-07 1.21D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.72D-09 1.10D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.40D-12 3.33D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.11D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 244 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 -0.000767951 -0.000735451 0.000150207 2 6 -0.000191366 0.000678719 0.000316713 3 6 0.000101658 0.000307322 -0.000391344 4 6 -0.000064513 0.000304612 0.000270586 5 6 0.000569866 -0.000485373 0.000080587 6 6 0.000414843 -0.000162151 -0.000397255 7 1 -0.000040862 -0.000060191 -0.000284762 8 1 -0.000030666 0.000048970 0.000311384 9 1 0.000066739 -0.000047572 0.000266238 10 1 0.000012133 -0.000018474 -0.000297859 11 1 0.000016995 -0.000114559 0.000040801 12 1 -0.000072973 -0.000079241 0.000086666 13 1 0.000048720 0.000137780 0.000028428 14 1 0.000049663 0.000038181 -0.000153599 15 1 -0.000020646 0.000050638 -0.000104264 16 1 -0.000091641 0.000136791 0.000077473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767951 RMS 0.000273338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 9 Maximum DWI gradient std dev = 0.132771317 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27764 NET REACTION COORDINATE UP TO THIS POINT = 17.74569 # OF POINTS ALONG THE PATH = 64 # 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 -2.236046 0.886798 0.371212 2 6 0 -1.401435 0.243845 -0.404800 3 6 0 -0.759411 -1.099570 -0.072655 4 6 0 0.679362 -0.938755 0.494114 5 6 0 1.578452 -0.098041 -0.404845 6 6 0 2.149463 1.021640 -0.040761 7 1 0 -2.559980 0.490523 1.324284 8 1 0 -1.098552 0.680802 -1.350481 9 1 0 1.727022 -0.483934 -1.408211 10 1 0 2.021481 1.436138 0.950086 11 1 0 2.779677 1.589584 -0.711063 12 1 0 -2.647980 1.847897 0.096766 13 1 0 -0.721611 -1.712796 -0.972024 14 1 0 -1.363892 -1.627667 0.662016 15 1 0 0.626285 -0.478681 1.478350 16 1 0 1.113899 -1.931376 0.617710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308494 0.000000 3 C 2.514582 1.525542 0.000000 4 C 3.441998 2.556620 1.554720 0.000000 5 C 4.015291 2.999435 2.564958 1.524234 0.000000 6 C 4.406880 3.653268 3.600291 2.508075 1.308548 7 H 1.081810 2.095903 2.778828 3.636668 4.523595 8 H 2.073777 1.084888 2.217562 3.030920 2.944007 9 H 4.555344 3.365077 2.888783 2.218850 1.085233 10 H 4.331675 3.869578 3.899894 2.765739 2.094235 11 H 5.179064 4.403012 4.490463 3.500897 2.093989 12 H 1.081074 2.092469 3.504705 4.358270 4.679852 13 H 3.294796 2.147638 1.089193 2.170581 2.866952 14 H 2.677265 2.154544 1.088129 2.162793 3.483580 15 H 3.359051 2.860061 2.170546 1.087752 2.144279 16 H 4.384631 3.479083 2.162821 1.090594 2.150010 6 7 8 9 10 6 C 0.000000 7 H 4.931966 0.000000 8 H 3.518685 3.053907 0.000000 9 H 2.077289 5.176339 3.056765 0.000000 10 H 1.081650 4.692973 3.949399 3.055315 0.000000 11 H 1.081220 5.819150 4.034279 2.427669 1.832437 12 H 4.870018 1.832214 2.420199 5.181027 4.764617 13 H 4.072770 3.675221 2.452473 2.774196 4.597265 14 H 4.456050 2.521102 3.074016 3.892006 4.575001 15 H 2.622733 3.333973 3.510235 3.089317 2.427378 16 H 3.197856 4.456706 3.948694 2.564247 3.503474 11 12 13 14 15 11 H 0.000000 12 H 5.493521 0.000000 13 H 4.820044 4.187093 0.000000 14 H 5.422657 3.748057 1.757799 0.000000 15 H 3.702478 4.247652 3.056828 2.438724 0.000000 16 H 4.115534 5.357800 2.438057 2.496727 1.757496 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): 5.9066818 2.1532405 1.7896512 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4114165788 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000181 -0.000031 -0.000122 Rot= 1.000000 -0.000036 0.000197 -0.000064 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191157. 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) = -230.172899467 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179238. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.35D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.01D-05 2.72D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.53D-07 1.24D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.78D-09 1.12D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.51D-12 3.41D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.20D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.53D-16 Solved reduced A of dimension 244 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 -0.000709890 -0.000723103 0.000059437 2 6 -0.000203650 0.000679707 0.000346174 3 6 0.000089101 0.000307208 -0.000292926 4 6 -0.000018490 0.000252110 0.000197076 5 6 0.000497098 -0.000417006 0.000054577 6 6 0.000402023 -0.000164494 -0.000347689 7 1 -0.000021216 -0.000034658 -0.000324036 8 1 -0.000045765 0.000025270 0.000343068 9 1 0.000051974 -0.000035717 0.000223034 10 1 0.000020434 -0.000022923 -0.000251450 11 1 0.000014713 -0.000099594 0.000036678 12 1 -0.000072268 -0.000071424 0.000071612 13 1 0.000036205 0.000115539 0.000025076 14 1 0.000040988 0.000037021 -0.000121345 15 1 -0.000008483 0.000042472 -0.000077342 16 1 -0.000072773 0.000109592 0.000058056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723103 RMS 0.000254607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000356 at pt 13 Maximum DWI gradient std dev = 0.145043764 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27763 NET REACTION COORDINATE UP TO THIS POINT = 18.02332 # OF POINTS ALONG THE PATH = 65 # 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 -2.255597 0.875944 0.373138 2 6 0 -1.401406 0.253540 -0.398394 3 6 0 -0.756999 -1.091397 -0.077948 4 6 0 0.678207 -0.932787 0.498027 5 6 0 1.588613 -0.106427 -0.402750 6 6 0 2.158341 1.017266 -0.049249 7 1 0 -2.594640 0.459539 1.312320 8 1 0 -1.083434 0.709726 -1.329990 9 1 0 1.746862 -0.507147 -1.398758 10 1 0 2.021007 1.446724 0.933897 11 1 0 2.796848 1.573783 -0.721261 12 1 0 -2.669530 1.839000 0.108758 13 1 0 -0.712624 -1.695144 -0.983466 14 1 0 -1.363980 -1.628661 0.647908 15 1 0 0.620346 -0.463392 1.477566 16 1 0 1.106280 -1.926582 0.633811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308546 0.000000 3 C 2.513903 1.525386 0.000000 4 C 3.448814 2.556508 1.554581 0.000000 5 C 4.042896 3.011612 2.564675 1.524175 0.000000 6 C 4.436353 3.657455 3.598123 2.508588 1.308525 7 H 1.081853 2.095898 2.777620 3.648722 4.556467 8 H 2.074185 1.084935 2.217705 3.023719 2.943759 9 H 4.590451 3.389833 2.890538 2.218330 1.085197 10 H 4.350815 3.861554 3.896564 2.766798 2.094247 11 H 5.216501 4.412779 4.488526 3.501170 2.093892 12 H 1.081070 2.092612 3.504263 4.363677 4.709364 13 H 3.291145 2.148045 1.089239 2.170350 2.856037 14 H 2.672738 2.153795 1.088093 2.162691 3.484090 15 H 3.359261 2.849684 2.170506 1.087739 2.144890 16 H 4.384555 3.479493 2.162393 1.090556 2.149435 6 7 8 9 10 6 C 0.000000 7 H 4.975515 0.000000 8 H 3.499140 3.054201 0.000000 9 H 2.077095 5.208941 3.081572 0.000000 10 H 1.081606 4.735181 3.912277 3.055168 0.000000 11 H 1.081204 5.868997 4.021658 2.427291 1.832381 12 H 4.899852 1.832234 2.420941 5.223172 4.778689 13 H 4.058616 3.668144 2.457841 2.762766 4.584797 14 H 4.460235 2.513274 3.075524 3.888956 4.582349 15 H 2.624678 3.348917 3.487326 3.089368 2.430220 16 H 3.199944 4.455419 3.949871 2.560563 3.507988 11 12 13 14 15 11 H 0.000000 12 H 5.535391 0.000000 13 H 4.803231 4.184807 0.000000 14 H 5.426118 3.744304 1.757859 0.000000 15 H 3.704332 4.242396 3.057892 2.446167 0.000000 16 H 4.116648 5.358360 2.444905 2.488200 1.757550 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): 5.9678861 2.1340649 1.7797271 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2906267076 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000183 -0.000052 -0.000134 Rot= 1.000000 -0.000068 0.000192 -0.000057 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191123. 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) = -230.173050813 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179188. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.34D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.04D-05 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.55D-07 1.27D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.86D-09 1.14D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.64D-12 3.47D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.30D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.53D-16 Solved reduced A of dimension 243 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 -0.000639904 -0.000714385 -0.000019138 2 6 -0.000221456 0.000680010 0.000371056 3 6 0.000078580 0.000299755 -0.000211706 4 6 0.000015307 0.000209640 0.000141838 5 6 0.000425746 -0.000352461 0.000033502 6 6 0.000390481 -0.000166618 -0.000306601 7 1 0.000002762 -0.000007730 -0.000362902 8 1 -0.000064454 -0.000000161 0.000374886 9 1 0.000039865 -0.000028961 0.000175790 10 1 0.000026388 -0.000022399 -0.000201427 11 1 0.000014187 -0.000085886 0.000029864 12 1 -0.000071117 -0.000063353 0.000058847 13 1 0.000026618 0.000096449 0.000021939 14 1 0.000033108 0.000034341 -0.000094484 15 1 -0.000000119 0.000035830 -0.000054742 16 1 -0.000055990 0.000085929 0.000043278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714385 RMS 0.000240063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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 15 Maximum DWI gradient std dev = 0.162125442 at pt 280 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27763 NET REACTION COORDINATE UP TO THIS POINT = 18.30095 # OF POINTS ALONG THE PATH = 66 # 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 -2.276144 0.864969 0.373711 2 6 0 -1.401108 0.263452 -0.391081 3 6 0 -0.754697 -1.082979 -0.081935 4 6 0 0.677799 -0.927344 0.501283 5 6 0 1.598214 -0.114167 -0.401236 6 6 0 2.167857 1.012512 -0.057308 7 1 0 -2.631635 0.428334 1.297544 8 1 0 -1.066832 0.739023 -1.307199 9 1 0 1.764120 -0.527897 -1.390618 10 1 0 2.023188 1.455076 0.918901 11 1 0 2.813693 1.558548 -0.730888 12 1 0 -2.691834 1.829825 0.118836 13 1 0 -0.705279 -1.677860 -0.993116 14 1 0 -1.363655 -1.628403 0.636083 15 1 0 0.616811 -0.450022 1.476783 16 1 0 1.099476 -1.922399 0.647199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308593 0.000000 3 C 2.513348 1.525220 0.000000 4 C 3.457520 2.556593 1.554481 0.000000 5 C 4.070614 3.023017 2.564515 1.524126 0.000000 6 C 4.467291 3.661968 3.596249 2.509051 1.308505 7 H 1.081892 2.095909 2.776675 3.663912 4.590401 8 H 2.074550 1.084980 2.217745 3.015149 2.941288 9 H 4.623490 3.412327 2.892266 2.217868 1.085160 10 H 4.373753 3.855104 3.893589 2.767743 2.094252 11 H 5.254296 4.422362 4.486893 3.501421 2.093809 12 H 1.081067 2.092729 3.503889 4.370661 4.738575 13 H 3.286612 2.148330 1.089301 2.170117 2.846320 14 H 2.668029 2.153041 1.088057 2.162681 3.484481 15 H 3.363801 2.840767 2.170546 1.087730 2.145439 16 H 4.386231 3.479783 2.161994 1.090521 2.148874 6 7 8 9 10 6 C 0.000000 7 H 5.021156 0.000000 8 H 3.478539 3.054475 0.000000 9 H 2.076915 5.240539 3.102633 0.000000 10 H 1.081562 4.781730 3.875110 3.055025 0.000000 11 H 1.081189 5.919756 4.007771 2.426953 1.832324 12 H 4.931088 1.832253 2.421582 5.262398 4.797080 13 H 4.045831 3.659785 2.463878 2.752881 4.573361 14 H 4.463944 2.505089 3.077199 3.886079 4.588958 15 H 2.626439 3.369872 3.463963 3.089396 2.432802 16 H 3.201792 4.457587 3.949143 2.557164 3.512037 11 12 13 14 15 11 H 0.000000 12 H 5.577316 0.000000 13 H 4.788138 4.181710 0.000000 14 H 5.429135 3.740447 1.757895 0.000000 15 H 3.706003 4.241327 3.058743 2.453080 0.000000 16 H 4.117604 5.360260 2.451035 2.480639 1.757574 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): 6.0325210 2.1145672 1.7691929 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1637734963 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000180 -0.000071 -0.000146 Rot= 1.000000 -0.000102 0.000185 -0.000050 Ang= -0.02 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191108. 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) = -230.173187806 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.32D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.35D-05 2.68D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.56D-07 1.32D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.94D-09 1.18D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.79D-12 3.54D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.42D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 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 -0.000561839 -0.000705902 -0.000084080 2 6 -0.000244146 0.000676220 0.000389614 3 6 0.000069869 0.000286416 -0.000146973 4 6 0.000038049 0.000176778 0.000102055 5 6 0.000359281 -0.000292848 0.000016868 6 6 0.000379628 -0.000168264 -0.000271828 7 1 0.000029577 0.000019478 -0.000396802 8 1 -0.000085548 -0.000026149 0.000402410 9 1 0.000030267 -0.000025671 0.000130073 10 1 0.000030295 -0.000018868 -0.000153279 11 1 0.000014726 -0.000073958 0.000022136 12 1 -0.000069457 -0.000055702 0.000048293 13 1 0.000019451 0.000080699 0.000019627 14 1 0.000026566 0.000030911 -0.000073049 15 1 0.000005275 0.000030255 -0.000037394 16 1 -0.000041993 0.000066605 0.000032328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705902 RMS 0.000228901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 13 Maximum DWI gradient std dev = 0.184506238 at pt 278 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27766 NET REACTION COORDINATE UP TO THIS POINT = 18.57861 # OF POINTS ALONG THE PATH = 67 # 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 -2.297391 0.853924 0.372984 2 6 0 -1.400637 0.273450 -0.382928 3 6 0 -0.752515 -1.074434 -0.084718 4 6 0 0.678034 -0.922331 0.503980 5 6 0 1.607146 -0.121194 -0.400328 6 6 0 2.178019 1.007405 -0.064898 7 1 0 -2.670278 0.397114 1.280089 8 1 0 -1.049218 0.768404 -1.282256 9 1 0 1.778579 -0.546103 -1.383978 10 1 0 2.028141 1.461210 0.905305 11 1 0 2.830207 1.543881 -0.740016 12 1 0 -2.714651 1.820430 0.127087 13 1 0 -0.699372 -1.660999 -1.001157 14 1 0 -1.362984 -1.627179 0.626332 15 1 0 0.615358 -0.438310 1.476061 16 1 0 1.093522 -1.918702 0.658214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308633 0.000000 3 C 2.512906 1.525052 0.000000 4 C 3.467766 2.556828 1.554404 0.000000 5 C 4.098083 3.033613 2.564426 1.524088 0.000000 6 C 4.499399 3.666962 3.594784 2.509473 1.308489 7 H 1.081923 2.095925 2.775962 3.681640 4.624803 8 H 2.074866 1.085019 2.217697 3.005432 2.936912 9 H 4.654087 3.432373 2.893726 2.217461 1.085128 10 H 4.400272 3.850563 3.891232 2.768595 2.094258 11 H 5.292172 4.431879 4.485631 3.501653 2.093738 12 H 1.081067 2.092820 3.503581 4.378938 4.767180 13 H 3.281275 2.148505 1.089377 2.169865 2.837608 14 H 2.663301 2.152304 1.088022 2.162761 3.484781 15 H 3.372055 2.833139 2.170659 1.087725 2.145937 16 H 4.389430 3.479990 2.161617 1.090492 2.148338 6 7 8 9 10 6 C 0.000000 7 H 5.068276 0.000000 8 H 3.457476 3.054718 0.000000 9 H 2.076755 5.270601 3.120050 0.000000 10 H 1.081525 4.831967 3.838690 3.054898 0.000000 11 H 1.081175 5.970865 3.993161 2.426652 1.832273 12 H 4.963475 1.832269 2.422122 5.298388 4.819620 13 H 4.034394 3.650257 2.470507 2.744046 4.563125 14 H 4.467385 2.496833 3.078956 3.883232 4.595182 15 H 2.628033 3.395842 3.440245 3.089422 2.435137 16 H 3.203299 4.462725 3.946808 2.554189 3.515447 11 12 13 14 15 11 H 0.000000 12 H 5.619057 0.000000 13 H 4.774660 4.177874 0.000000 14 H 5.431885 3.736610 1.757909 0.000000 15 H 3.707511 4.243890 3.059427 2.459529 0.000000 16 H 4.118325 5.363337 2.456500 2.473949 1.757576 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): 6.1002470 2.0949209 1.7582016 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0326842017 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000174 -0.000087 -0.000158 Rot= 1.000000 -0.000136 0.000177 -0.000042 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191122. 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) = -230.173312292 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179186. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.31D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 9.71D-05 2.65D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.63D-07 1.37D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.02D-09 1.23D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 3.95D-12 3.59D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.55D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 243 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 -0.000479584 -0.000694281 -0.000134976 2 6 -0.000269721 0.000665577 0.000400625 3 6 0.000062409 0.000268614 -0.000097076 4 6 0.000051722 0.000152188 0.000074254 5 6 0.000299990 -0.000238591 0.000003807 6 6 0.000368197 -0.000169172 -0.000241182 7 1 0.000057275 0.000045608 -0.000421867 8 1 -0.000107313 -0.000051246 0.000421911 9 1 0.000022631 -0.000023885 0.000090477 10 1 0.000032706 -0.000014518 -0.000111527 11 1 0.000015561 -0.000063985 0.000014999 12 1 -0.000067150 -0.000048915 0.000039689 13 1 0.000014153 0.000068063 0.000018331 14 1 0.000021562 0.000027335 -0.000056606 15 1 0.000008515 0.000025477 -0.000025201 16 1 -0.000030953 0.000051732 0.000024340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694281 RMS 0.000219814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000410 at pt 13 Maximum DWI gradient std dev = 0.210629514 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27769 NET REACTION COORDINATE UP TO THIS POINT = 18.85630 # OF POINTS ALONG THE PATH = 68 # 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 -2.319063 0.842843 0.371069 2 6 0 -1.400116 0.283412 -0.374033 3 6 0 -0.750459 -1.065853 -0.086448 4 6 0 0.678787 -0.917628 0.506221 5 6 0 1.615368 -0.127486 -0.400009 6 6 0 2.188830 1.001969 -0.072006 7 1 0 -2.709855 0.366052 1.260201 8 1 0 -1.031133 0.797601 -1.255391 9 1 0 1.790228 -0.561837 -1.378894 10 1 0 2.035851 1.465245 0.893192 11 1 0 2.846456 1.529716 -0.748709 12 1 0 -2.737789 1.810842 0.133681 13 1 0 -0.694664 -1.644565 -1.007811 14 1 0 -1.362018 -1.625267 0.618374 15 1 0 0.615617 -0.427932 1.475422 16 1 0 1.088384 -1.915336 0.667253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308664 0.000000 3 C 2.512561 1.524886 0.000000 4 C 3.479170 2.557183 1.554339 0.000000 5 C 4.125027 3.043462 2.564370 1.524062 0.000000 6 C 4.532409 3.672612 3.593816 2.509866 1.308477 7 H 1.081944 2.095940 2.775437 3.701245 4.659124 8 H 2.075135 1.085049 2.217581 2.994848 2.931115 9 H 4.682069 3.449999 2.894743 2.217104 1.085105 10 H 4.430042 3.848176 3.889688 2.769378 2.094270 11 H 5.329942 4.441513 4.484792 3.501875 2.093677 12 H 1.081068 2.092889 3.503329 4.388203 4.794989 13 H 3.275237 2.148588 1.089463 2.169585 2.829700 14 H 2.658695 2.151599 1.087990 2.162918 3.485008 15 H 3.383313 2.826601 2.170839 1.087724 2.146395 16 H 4.393855 3.480144 2.161256 1.090468 2.147829 6 7 8 9 10 6 C 0.000000 7 H 5.116276 0.000000 8 H 3.436615 3.054921 0.000000 9 H 2.076615 5.298731 3.134231 0.000000 10 H 1.081496 4.885146 3.803755 3.054794 0.000000 11 H 1.081164 6.021829 3.978494 2.426384 1.832233 12 H 4.996814 1.832278 2.422572 5.331082 4.846023 13 H 4.024228 3.639705 2.477636 2.735817 4.554168 14 H 4.470739 2.488767 3.080709 3.880286 4.601337 15 H 2.629477 3.425711 3.416293 3.089460 2.437247 16 H 3.204396 4.470228 3.943214 2.551718 3.518106 11 12 13 14 15 11 H 0.000000 12 H 5.660516 0.000000 13 H 4.762638 4.173392 0.000000 14 H 5.434527 3.732897 1.757900 0.000000 15 H 3.708879 4.249436 3.059980 2.465600 0.000000 16 H 4.118755 5.367374 2.461386 2.467994 1.757559 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): 6.1707660 2.0752468 1.7468888 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8986401964 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000163 -0.000102 -0.000168 Rot= 1.000000 -0.000166 0.000168 -0.000035 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191108. 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) = -230.173425539 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.30D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.01D-04 2.63D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.77D-07 1.43D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.11D-09 1.29D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.11D-12 3.63D-07. 18 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.70D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 243 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 -0.000396187 -0.000677285 -0.000172325 2 6 -0.000295770 0.000646852 0.000403504 3 6 0.000055608 0.000247631 -0.000059890 4 6 0.000058476 0.000134080 0.000055103 5 6 0.000248844 -0.000189567 -0.000006367 6 6 0.000354654 -0.000169165 -0.000213100 7 1 0.000084121 0.000069568 -0.000436176 8 1 -0.000128131 -0.000074279 0.000431554 9 1 0.000016376 -0.000022067 0.000059391 10 1 0.000034107 -0.000010973 -0.000078499 11 1 0.000016101 -0.000055831 0.000009319 12 1 -0.000064082 -0.000043160 0.000032718 13 1 0.000010235 0.000058027 0.000017918 14 1 0.000017994 0.000023990 -0.000044401 15 1 0.000010253 0.000021374 -0.000017299 16 1 -0.000022599 0.000040806 0.000018550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677285 RMS 0.000211485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000415 at pt 17 Maximum DWI gradient std dev = 0.238322868 at pt 274 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27772 NET REACTION COORDINATE UP TO THIS POINT = 19.13401 # OF POINTS ALONG THE PATH = 69 # 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 -2.340926 0.831744 0.368108 2 6 0 -1.399675 0.293241 -0.364505 3 6 0 -0.748527 -1.057298 -0.087291 4 6 0 0.679933 -0.913107 0.508099 5 6 0 1.622889 -0.133057 -0.400233 6 6 0 2.200290 0.996227 -0.078643 7 1 0 -2.749726 0.335271 1.238178 8 1 0 -1.013093 0.826402 -1.226869 9 1 0 1.799195 -0.575265 -1.375317 10 1 0 2.046207 1.467360 0.882545 11 1 0 2.862542 1.515949 -0.757029 12 1 0 -2.761113 1.801068 0.138831 13 1 0 -0.690915 -1.628528 -1.013311 14 1 0 -1.360796 -1.622909 0.611902 15 1 0 0.617219 -0.418549 1.474858 16 1 0 1.083982 -1.912140 0.674720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308687 0.000000 3 C 2.512290 1.524728 0.000000 4 C 3.491375 2.557632 1.554278 0.000000 5 C 4.151268 3.052688 2.564327 1.524045 0.000000 6 C 4.566102 3.679083 3.593405 2.510240 1.308470 7 H 1.081954 2.095948 2.775052 3.722100 4.692919 8 H 2.075361 1.085071 2.217422 2.983680 2.924431 9 H 4.707421 3.465373 2.895213 2.216786 1.085090 10 H 4.462689 3.848089 3.889090 2.770115 2.094291 11 H 5.367509 4.451470 4.484414 3.502091 2.093624 12 H 1.081070 2.092941 3.503125 4.398170 4.821919 13 H 3.268607 2.148601 1.089557 2.169272 2.822409 14 H 2.654319 2.150933 1.087961 2.163139 3.485177 15 H 3.396874 2.820950 2.171077 1.087725 2.146822 16 H 4.399194 3.480265 2.160904 1.090452 2.147343 6 7 8 9 10 6 C 0.000000 7 H 5.164643 0.000000 8 H 3.416591 3.055088 0.000000 9 H 2.076494 5.324670 3.145739 0.000000 10 H 1.081476 4.940554 3.770912 3.054713 0.000000 11 H 1.081156 6.072265 3.964439 2.426142 1.832203 12 H 5.030962 1.832281 2.422949 5.360598 4.875940 13 H 4.015222 3.628279 2.485173 2.727831 4.546496 14 H 4.474154 2.481091 3.082386 3.877131 4.607676 15 H 2.630792 3.458407 3.392219 3.089519 2.439158 16 H 3.205042 4.479471 3.938703 2.549787 3.519955 11 12 13 14 15 11 H 0.000000 12 H 5.701697 0.000000 13 H 4.751892 4.168366 0.000000 14 H 5.437185 3.729383 1.757865 0.000000 15 H 3.710132 4.257322 3.060433 2.471380 0.000000 16 H 4.118856 5.372136 2.465795 2.462629 1.757528 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): 6.2438573 2.0556176 1.7353646 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7624243914 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000150 -0.000114 -0.000177 Rot= 1.000000 -0.000193 0.000159 -0.000028 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191108. 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) = -230.173528290 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.29D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.05D-04 2.60D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 3.92D-07 1.49D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.20D-09 1.36D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.29D-12 3.66D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 3.86D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 244 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 -0.000313527 -0.000654060 -0.000197266 2 6 -0.000320212 0.000620368 0.000398263 3 6 0.000049031 0.000224494 -0.000033178 4 6 0.000060221 0.000120572 0.000041873 5 6 0.000205760 -0.000145324 -0.000013988 6 6 0.000337560 -0.000168143 -0.000186763 7 1 0.000108982 0.000090821 -0.000439887 8 1 -0.000146910 -0.000094647 0.000431490 9 1 0.000011112 -0.000019414 0.000037041 10 1 0.000034750 -0.000009001 -0.000054370 11 1 0.000016030 -0.000049170 0.000005327 12 1 -0.000060216 -0.000038390 0.000027093 13 1 0.000007308 0.000049965 0.000018110 14 1 0.000015590 0.000021055 -0.000035562 15 1 0.000010943 0.000017879 -0.000012533 16 1 -0.000016422 0.000032995 0.000014353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654060 RMS 0.000202977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000414 at pt 23 Maximum DWI gradient std dev = 0.266409680 at pt 271 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27774 NET REACTION COORDINATE UP TO THIS POINT = 19.41175 # OF POINTS ALONG THE PATH = 70 # 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 -2.362803 0.820630 0.364248 2 6 0 -1.399427 0.302865 -0.354449 3 6 0 -0.746718 -1.048805 -0.087407 4 6 0 0.681361 -0.908651 0.509693 5 6 0 1.629748 -0.137941 -0.400943 6 6 0 2.212396 0.990190 -0.084836 7 1 0 -2.789366 0.304845 1.214329 8 1 0 -0.995537 0.854655 -1.196952 9 1 0 1.805678 -0.586593 -1.373138 10 1 0 2.059052 1.467743 0.873284 11 1 0 2.878578 1.502463 -0.765028 12 1 0 -2.784529 1.791098 0.142758 13 1 0 -0.687911 -1.612841 -1.017868 14 1 0 -1.359350 -1.620297 0.606628 15 1 0 0.619835 -0.409850 1.474349 16 1 0 1.080221 -1.908967 0.680978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308702 0.000000 3 C 2.512074 1.524582 0.000000 4 C 3.504070 2.558161 1.554214 0.000000 5 C 4.176702 3.061432 2.564287 1.524036 0.000000 6 C 4.600312 3.686512 3.593587 2.510604 1.308466 7 H 1.081956 2.095948 2.774760 3.743665 4.725857 8 H 2.075553 1.085086 2.217242 2.972183 2.917361 9 H 4.730225 3.478730 2.895077 2.216497 1.085083 10 H 4.497852 3.850370 3.889510 2.770826 2.094320 11 H 5.404835 4.461943 4.484520 3.502306 2.093577 12 H 1.081073 2.092980 3.502956 4.408592 4.847953 13 H 3.261486 2.148559 1.089656 2.168924 2.815576 14 H 2.650244 2.150309 1.087936 2.163409 3.485295 15 H 3.412116 2.816005 2.171362 1.087727 2.147225 16 H 4.405161 3.480368 2.160556 1.090441 2.146873 6 7 8 9 10 6 C 0.000000 7 H 5.212979 0.000000 8 H 3.397941 3.055224 0.000000 9 H 2.076388 5.348278 3.155161 0.000000 10 H 1.081464 4.997580 3.740624 3.054653 0.000000 11 H 1.081149 6.121906 3.951579 2.425916 1.832183 12 H 5.065818 1.832276 2.423271 5.387148 4.909023 13 H 4.007256 3.616121 2.493039 2.719814 4.540073 14 H 4.477738 2.473948 3.083934 3.873683 4.614387 15 H 2.631999 3.493000 3.368122 3.089603 2.440897 16 H 3.205215 4.489892 3.933574 2.548402 3.520975 11 12 13 14 15 11 H 0.000000 12 H 5.742663 0.000000 13 H 4.742246 4.162891 0.000000 14 H 5.439955 3.726115 1.757803 0.000000 15 H 3.711290 4.266967 3.060806 2.476953 0.000000 16 H 4.118602 5.377403 2.469830 2.457715 1.757483 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): 6.3193800 2.0360711 1.7237141 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6244564144 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000135 -0.000125 -0.000184 Rot= 1.000000 -0.000217 0.000150 -0.000022 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191108. 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) = -230.173620877 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.28D-02 4.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.09D-04 2.58D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.07D-07 1.56D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.30D-09 1.43D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.48D-12 3.67D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.04D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 244 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 -0.000232479 -0.000624759 -0.000211271 2 6 -0.000341565 0.000587411 0.000385339 3 6 0.000042453 0.000199942 -0.000014829 4 6 0.000058479 0.000109904 0.000032562 5 6 0.000170025 -0.000105278 -0.000019167 6 6 0.000315765 -0.000166009 -0.000161853 7 1 0.000131339 0.000109343 -0.000434500 8 1 -0.000163123 -0.000112277 0.000423136 9 1 0.000006665 -0.000015726 0.000022328 10 1 0.000034670 -0.000008693 -0.000038002 11 1 0.000015238 -0.000043616 0.000002855 12 1 -0.000055592 -0.000034436 0.000022571 13 1 0.000005082 0.000043290 0.000018627 14 1 0.000014032 0.000018572 -0.000029254 15 1 0.000010891 0.000014904 -0.000009831 16 1 -0.000011879 0.000027426 0.000011288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624759 RMS 0.000193831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000410 at pt 27 Maximum DWI gradient std dev = 0.295107093 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27776 NET REACTION COORDINATE UP TO THIS POINT = 19.68951 # OF POINTS ALONG THE PATH = 71 # 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 -2.384560 0.809499 0.359627 2 6 0 -1.399463 0.312232 -0.343963 3 6 0 -0.745027 -1.040398 -0.086937 4 6 0 0.682978 -0.904159 0.511067 5 6 0 1.635992 -0.142177 -0.402077 6 6 0 2.225142 0.983868 -0.090618 7 1 0 -2.828375 0.274814 1.188938 8 1 0 -0.978802 0.882256 -1.165880 9 1 0 1.809894 -0.596021 -1.372225 10 1 0 2.074222 1.466564 0.865300 11 1 0 2.894669 1.489145 -0.772749 12 1 0 -2.807978 1.780921 0.145661 13 1 0 -0.685476 -1.597456 -1.021663 14 1 0 -1.357701 -1.617577 0.602303 15 1 0 0.623192 -0.401572 1.473869 16 1 0 1.077008 -1.905695 0.686332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308712 0.000000 3 C 2.511893 1.524453 0.000000 4 C 3.517008 2.558759 1.554145 0.000000 5 C 4.201276 3.069830 2.564247 1.524036 0.000000 6 C 4.634919 3.695002 3.594380 2.510964 1.308466 7 H 1.081950 2.095942 2.774523 3.765513 4.757708 8 H 2.075722 1.085095 2.217062 2.960565 2.910328 9 H 4.750604 3.490304 2.894314 2.216230 1.085082 10 H 4.535215 3.855033 3.890986 2.771528 2.094358 11 H 5.441916 4.473092 4.485121 3.502523 2.093532 12 H 1.081076 2.093010 3.502815 4.419270 4.873109 13 H 3.253963 2.148479 1.089758 2.168545 2.809081 14 H 2.646513 2.149728 1.087915 2.163714 3.485367 15 H 3.428527 2.811612 2.171690 1.087730 2.147609 16 H 4.411515 3.480462 2.160206 1.090436 2.146414 6 7 8 9 10 6 C 0.000000 7 H 5.260994 0.000000 8 H 3.381090 3.055335 0.000000 9 H 2.076294 5.369493 3.163022 0.000000 10 H 1.081458 5.055736 3.713228 3.054610 0.000000 11 H 1.081145 6.170580 3.940387 2.425702 1.832170 12 H 5.101315 1.832267 2.423556 5.410968 4.944954 13 H 4.000222 3.603355 2.501162 2.711575 4.534840 14 H 4.481565 2.467421 3.085321 3.869883 4.621600 15 H 2.633118 3.528739 3.344080 3.089712 2.442493 16 H 3.204908 4.501027 3.928067 2.547552 3.521163 11 12 13 14 15 11 H 0.000000 12 H 5.783493 0.000000 13 H 4.733551 4.157053 0.000000 14 H 5.442899 3.723119 1.757713 0.000000 15 H 3.712373 4.277889 3.061116 2.482385 0.000000 16 H 4.117979 5.382989 2.473581 2.453136 1.757427 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): 6.3972561 2.0166253 1.7120018 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4849322445 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000119 -0.000134 -0.000190 Rot= 1.000000 -0.000237 0.000141 -0.000016 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191093. 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) = -230.173703343 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179146. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.27D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.13D-04 2.60D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.22D-07 1.63D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.39D-09 1.50D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.66D-12 3.67D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.24D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 244 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 -0.000153292 -0.000590005 -0.000215883 2 6 -0.000358886 0.000549573 0.000365410 3 6 0.000035810 0.000174446 -0.000002989 4 6 0.000054388 0.000100563 0.000025792 5 6 0.000140705 -0.000068826 -0.000021964 6 6 0.000288435 -0.000162651 -0.000138263 7 1 0.000151077 0.000125409 -0.000421966 8 1 -0.000176642 -0.000127402 0.000408328 9 1 0.000002991 -0.000011129 0.000013707 10 1 0.000033783 -0.000009794 -0.000027827 11 1 0.000013733 -0.000038811 0.000001583 12 1 -0.000050290 -0.000031080 0.000018953 13 1 0.000003346 0.000037520 0.000019256 14 1 0.000013041 0.000016513 -0.000024766 15 1 0.000010305 0.000012325 -0.000008381 16 1 -0.000008502 0.000023350 0.000009011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590005 RMS 0.000183957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000402 at pt 33 Maximum DWI gradient std dev = 0.325832725 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 19.96728 # OF POINTS ALONG THE PATH = 72 # 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 -2.406101 0.798345 0.354365 2 6 0 -1.399854 0.321308 -0.333129 3 6 0 -0.743450 -1.032086 -0.085993 4 6 0 0.684712 -0.899552 0.512270 5 6 0 1.641671 -0.145799 -0.403583 6 6 0 2.238519 0.977261 -0.096020 7 1 0 -2.866462 0.245203 1.162261 8 1 0 -0.963139 0.909133 -1.133869 9 1 0 1.812039 -0.603713 -1.372450 10 1 0 2.091563 1.463955 0.858486 11 1 0 2.910899 1.475898 -0.780222 12 1 0 -2.831414 1.770526 0.147710 13 1 0 -0.683477 -1.582336 -1.024834 14 1 0 -1.355867 -1.614848 0.598735 15 1 0 0.627075 -0.393507 1.473394 16 1 0 1.074262 -1.902224 0.691020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308719 0.000000 3 C 2.511733 1.524342 0.000000 4 C 3.530002 2.559417 1.554069 0.000000 5 C 4.224968 3.077991 2.564209 1.524041 0.000000 6 C 4.669835 3.704626 3.595792 2.511327 1.308468 7 H 1.081940 2.095930 2.774308 3.787319 4.788320 8 H 2.075874 1.085100 2.216899 2.948988 2.903659 9 H 4.768685 3.500301 2.892922 2.215977 1.085086 10 H 4.574512 3.862069 3.893528 2.772230 2.094404 11 H 5.478764 4.485038 4.486224 3.502743 2.093490 12 H 1.081080 2.093037 3.502691 4.430052 4.897419 13 H 3.246116 2.148375 1.089859 2.168138 2.802839 14 H 2.643144 2.149187 1.087897 2.164044 3.485395 15 H 3.445707 2.807655 2.172052 1.087733 2.147978 16 H 4.418069 3.480549 2.159853 1.090436 2.145959 6 7 8 9 10 6 C 0.000000 7 H 5.308485 0.000000 8 H 3.366362 3.055430 0.000000 9 H 2.076208 5.388301 3.169737 0.000000 10 H 1.081457 5.114650 3.688972 3.054580 0.000000 11 H 1.081141 6.218179 3.931217 2.425492 1.832163 12 H 5.137402 1.832254 2.423817 5.432269 4.983461 13 H 3.994033 3.590085 2.509486 2.702987 4.530743 14 H 4.485681 2.461554 3.086525 3.865694 4.629392 15 H 2.634164 3.565046 3.320162 3.089847 2.443972 16 H 3.204117 4.512518 3.922366 2.547225 3.520527 11 12 13 14 15 11 H 0.000000 12 H 5.824262 0.000000 13 H 4.725693 4.150925 0.000000 14 H 5.446056 3.720406 1.757595 0.000000 15 H 3.713397 4.289711 3.061373 2.487722 0.000000 16 H 4.116977 5.388746 2.477120 2.448801 1.757360 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): 6.4774508 1.9972874 1.7002764 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3439253703 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000102 -0.000142 -0.000193 Rot= 1.000000 -0.000254 0.000132 -0.000011 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191063. 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) = -230.173775541 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179104. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.26D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.17D-04 2.70D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.37D-07 1.69D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.49D-09 1.57D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 4.85D-12 3.66D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.46D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 244 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 -0.000075942 -0.000550497 -0.000212542 2 6 -0.000371609 0.000508327 0.000339243 3 6 0.000029146 0.000148270 0.000003879 4 6 0.000048781 0.000091320 0.000020652 5 6 0.000116911 -0.000035424 -0.000022481 6 6 0.000254984 -0.000157963 -0.000115935 7 1 0.000168267 0.000139370 -0.000404090 8 1 -0.000187516 -0.000140336 0.000388739 9 1 0.000000107 -0.000005844 0.000009748 10 1 0.000031965 -0.000011964 -0.000022398 11 1 0.000011570 -0.000034449 0.000001182 12 1 -0.000044399 -0.000028107 0.000016064 13 1 0.000001948 0.000032290 0.000019848 14 1 0.000012392 0.000014816 -0.000021540 15 1 0.000009334 0.000009997 -0.000007635 16 1 -0.000005940 0.000020194 0.000007265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550497 RMS 0.000173479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 48 Maximum DWI gradient std dev = 0.361032798 at pt 264 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 20.24506 # OF POINTS ALONG THE PATH = 73 # 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 -2.427357 0.787167 0.348562 2 6 0 -1.400649 0.330064 -0.322024 3 6 0 -0.741987 -1.023880 -0.084660 4 6 0 0.686508 -0.894768 0.513336 5 6 0 1.646822 -0.148829 -0.405417 6 6 0 2.252521 0.970367 -0.101065 7 1 0 -2.903416 0.216034 1.134526 8 1 0 -0.948727 0.935230 -1.101119 9 1 0 1.812268 -0.609780 -1.373706 10 1 0 2.110956 1.460004 0.852752 11 1 0 2.927334 1.462645 -0.787469 12 1 0 -2.854805 1.759904 0.149034 13 1 0 -0.681819 -1.567465 -1.027479 14 1 0 -1.353860 -1.612174 0.595786 15 1 0 0.631322 -0.385497 1.472903 16 1 0 1.071924 -1.898480 0.695218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308724 0.000000 3 C 2.511582 1.524250 0.000000 4 C 3.542910 2.560130 1.553985 0.000000 5 C 4.247765 3.085997 2.564178 1.524053 0.000000 6 C 4.704996 3.715436 3.597828 2.511695 1.308472 7 H 1.081926 2.095912 2.774090 3.808847 4.817595 8 H 2.076017 1.085103 2.216763 2.937576 2.897595 9 H 4.784568 3.508872 2.890906 2.215735 1.085095 10 H 4.615539 3.871464 3.897140 2.772941 2.094458 11 H 5.515393 4.497869 4.487835 3.502969 2.093447 12 H 1.081083 2.093062 3.502579 4.440821 4.920907 13 H 3.238006 2.148254 1.089960 2.167707 2.796795 14 H 2.640143 2.148686 1.087881 2.164387 3.485381 15 H 3.463352 2.804051 2.172445 1.087737 2.148335 16 H 4.424685 3.480633 2.159493 1.090442 2.145504 6 7 8 9 10 6 C 0.000000 7 H 5.355314 0.000000 8 H 3.354002 3.055513 0.000000 9 H 2.076127 5.404708 3.175603 0.000000 10 H 1.081459 5.174049 3.668059 3.054560 0.000000 11 H 1.081139 6.264643 3.924333 2.425282 1.832159 12 H 5.174040 1.832237 2.424068 5.451212 5.024334 13 H 3.988632 3.576398 2.517964 2.693976 4.527740 14 H 4.490112 2.456361 3.087537 3.861095 4.637807 15 H 2.635152 3.601488 3.296432 3.090003 2.445358 16 H 3.202836 4.524101 3.916601 2.547410 3.519065 11 12 13 14 15 11 H 0.000000 12 H 5.865026 0.000000 13 H 4.718597 4.144567 0.000000 14 H 5.449452 3.717975 1.757449 0.000000 15 H 3.714375 4.302146 3.061585 2.492994 0.000000 16 H 4.115588 5.394561 2.480499 2.444644 1.757283 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): 6.5599577 1.9780597 1.6885748 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2014404375 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000085 -0.000149 -0.000196 Rot= 1.000000 -0.000268 0.000123 -0.000007 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191033. 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) = -230.173837200 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179062. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.25D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.20D-04 2.79D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.52D-07 1.76D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.59D-09 1.63D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.04D-12 3.75D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.69D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 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 -0.000000360 -0.000506805 -0.000202497 2 6 -0.000379368 0.000464832 0.000307601 3 6 0.000022558 0.000121555 0.000006990 4 6 0.000042236 0.000081225 0.000016564 5 6 0.000097966 -0.000004597 -0.000020861 6 6 0.000214978 -0.000151874 -0.000094803 7 1 0.000182979 0.000151486 -0.000382231 8 1 -0.000195798 -0.000151300 0.000365615 9 1 -0.000001950 -0.000000057 0.000009371 10 1 0.000029101 -0.000014917 -0.000020624 11 1 0.000008819 -0.000030292 0.000001375 12 1 -0.000037996 -0.000025320 0.000013750 13 1 0.000000786 0.000027336 0.000020294 14 1 0.000011914 0.000013400 -0.000019148 15 1 0.000008085 0.000007779 -0.000007258 16 1 -0.000003949 0.000017549 0.000005863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506805 RMS 0.000162625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000381 at pt 43 Maximum DWI gradient std dev = 0.404353258 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 20.52283 # OF POINTS ALONG THE PATH = 74 # 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 -2.448276 0.775967 0.342302 2 6 0 -1.401888 0.338471 -0.310719 3 6 0 -0.740640 -1.015788 -0.082998 4 6 0 0.688328 -0.889757 0.514289 5 6 0 1.651472 -0.151272 -0.407549 6 6 0 2.267148 0.963174 -0.105768 7 1 0 -2.939082 0.187337 1.105947 8 1 0 -0.935696 0.960487 -1.067828 9 1 0 1.810686 -0.614277 -1.375915 10 1 0 2.132328 1.454745 0.848037 11 1 0 2.944026 1.449327 -0.794497 12 1 0 -2.878124 1.749051 0.149728 13 1 0 -0.680445 -1.552849 -1.029659 14 1 0 -1.351686 -1.609593 0.593373 15 1 0 0.635816 -0.377426 1.472379 16 1 0 1.069956 -1.894402 0.699049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308727 0.000000 3 C 2.511431 1.524179 0.000000 4 C 3.555629 2.560895 1.553893 0.000000 5 C 4.269659 3.093903 2.564161 1.524070 0.000000 6 C 4.740363 3.727477 3.600500 2.512070 1.308479 7 H 1.081910 2.095888 2.773850 3.829921 4.845463 8 H 2.076154 1.085105 2.216664 2.926423 2.892303 9 H 4.798312 3.516106 2.888271 2.215501 1.085107 10 H 4.658158 3.883229 3.901833 2.773664 2.094518 11 H 5.551815 4.511653 4.489965 3.503200 2.093404 12 H 1.081085 2.093088 3.502474 4.451493 4.943584 13 H 3.229689 2.148126 1.090058 2.167257 2.790928 14 H 2.637507 2.148221 1.087869 2.164735 3.485327 15 H 3.481238 2.800748 2.172864 1.087740 2.148681 16 H 4.431264 3.480714 2.159125 1.090453 2.145046 6 7 8 9 10 6 C 0.000000 7 H 5.401389 0.000000 8 H 3.344216 3.055587 0.000000 9 H 2.076049 5.418719 3.180787 0.000000 10 H 1.081463 5.233740 3.650699 3.054549 0.000000 11 H 1.081137 6.309934 3.919939 2.425071 1.832158 12 H 5.211209 1.832217 2.424315 5.467891 5.067433 13 H 3.983999 3.562373 2.526552 2.684500 4.525821 14 H 4.494873 2.451838 3.088357 3.856079 4.646867 15 H 2.636095 3.637737 3.272967 3.090177 2.446671 16 H 3.201052 4.535591 3.910868 2.548112 3.516762 11 12 13 14 15 11 H 0.000000 12 H 5.905830 0.000000 13 H 4.712234 4.138029 0.000000 14 H 5.453102 3.715820 1.757276 0.000000 15 H 3.715318 4.314983 3.061758 2.498210 0.000000 16 H 4.113799 5.400355 2.483746 2.440622 1.757195 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): 6.6447936 1.9589387 1.6769245 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0574267836 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000066 -0.000156 -0.000197 Rot= 1.000000 -0.000281 0.000114 -0.000003 Ang= -0.03 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1191019. 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) = -230.173887973 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1179043. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.24D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.24D-04 2.87D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.67D-07 1.82D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.68D-09 1.69D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.23D-12 3.86D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-15 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 244 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 0.000073380 -0.000459256 -0.000186786 2 6 -0.000381812 0.000419859 0.000271199 3 6 0.000016165 0.000094400 0.000007257 4 6 0.000035145 0.000069567 0.000013181 5 6 0.000083519 0.000024094 -0.000017254 6 6 0.000167991 -0.000144425 -0.000074801 7 1 0.000195122 0.000161786 -0.000357190 8 1 -0.000201408 -0.000160295 0.000339680 9 1 -0.000003136 0.000006140 0.000011915 10 1 0.000025083 -0.000018496 -0.000021851 11 1 0.000005551 -0.000026157 0.000001944 12 1 -0.000031136 -0.000022544 0.000011869 13 1 -0.000000203 0.000022474 0.000020490 14 1 0.000011478 0.000012175 -0.000017279 15 1 0.000006632 0.000005550 -0.000007050 16 1 -0.000002371 0.000015127 0.000004676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459256 RMS 0.000151667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 47 Maximum DWI gradient std dev = 0.461755651 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27777 NET REACTION COORDINATE UP TO THIS POINT = 20.80060 # OF POINTS ALONG THE PATH = 75 # 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 -2.468816 0.764752 0.335660 2 6 0 -1.403608 0.346493 -0.299294 3 6 0 -0.739416 -1.007826 -0.081039 4 6 0 0.690141 -0.884473 0.515138 5 6 0 1.655627 -0.153109 -0.409959 6 6 0 2.282422 0.955661 -0.110127 7 1 0 -2.973331 0.159164 1.076750 8 1 0 -0.924166 0.984822 -1.034225 9 1 0 1.807320 -0.617175 -1.379041 10 1 0 2.155679 1.448149 0.844321 11 1 0 2.961028 1.435898 -0.801300 12 1 0 -2.901348 1.737962 0.149847 13 1 0 -0.679324 -1.538532 -1.031393 14 1 0 -1.349348 -1.607119 0.591470 15 1 0 0.640470 -0.369201 1.471806 16 1 0 1.068343 -1.889932 0.702594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308730 0.000000 3 C 2.511274 1.524129 0.000000 4 C 3.568076 2.561712 1.553794 0.000000 5 C 4.290623 3.101737 2.564169 1.524094 0.000000 6 C 4.775922 3.740814 3.603835 2.512450 1.308488 7 H 1.081890 2.095857 2.773574 3.850404 4.871865 8 H 2.076285 1.085104 2.216606 2.915610 2.887893 9 H 4.809913 3.522013 2.885010 2.215277 1.085121 10 H 4.702310 3.897439 3.907643 2.774399 2.094587 11 H 5.588051 4.526462 4.492643 3.503435 2.093361 12 H 1.081087 2.093117 3.502373 4.461996 4.965437 13 H 3.221216 2.147993 1.090152 2.166792 2.785242 14 H 2.635226 2.147791 1.087859 2.165078 3.485238 15 H 3.499191 2.797726 2.173305 1.087743 2.149018 16 H 4.437734 3.480793 2.158746 1.090470 2.144582 6 7 8 9 10 6 C 0.000000 7 H 5.446652 0.000000 8 H 3.337216 3.055651 0.000000 9 H 2.075976 5.430307 3.185327 0.000000 10 H 1.081471 5.293604 3.637177 3.054547 0.000000 11 H 1.081136 6.354032 3.918221 2.424857 1.832159 12 H 5.248910 1.832194 2.424561 5.482311 5.112711 13 H 3.980159 3.548084 2.535206 2.674539 4.525020 14 H 4.499981 2.447972 3.088984 3.850644 4.656588 15 H 2.637001 3.673526 3.249870 3.090366 2.447928 16 H 3.198735 4.546857 3.905233 2.549354 3.513570 11 12 13 14 15 11 H 0.000000 12 H 5.946711 0.000000 13 H 4.706627 4.131360 0.000000 14 H 5.457023 3.713934 1.757077 0.000000 15 H 3.716232 4.328070 3.061894 2.503360 0.000000 16 H 4.111581 5.406070 2.486872 2.436712 1.757096 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): 6.7320023 1.9399125 1.6653450 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9117549813 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= -0.000048 -0.000163 -0.000196 Rot= 1.000000 -0.000291 0.000104 0.000001 Ang= -0.04 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1190975. 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) = -230.173927464 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0075 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1178982. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 2.23D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 1.28D-04 2.94D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 4.81D-07 1.87D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.77D-09 1.74D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.42D-12 3.96D-07. 19 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 5.18D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 244 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 0.000144844 -0.000407792 -0.000166252 2 6 -0.000378333 0.000373739 0.000230730 3 6 0.000010092 0.000066933 0.000005352 4 6 0.000027765 0.000055790 0.000010325 5 6 0.000073709 0.000051156 -0.000011786 6 6 0.000113371 -0.000135886 -0.000055902 7 1 0.000204247 0.000169899 -0.000329126 8 1 -0.000203935 -0.000166934 0.000311071 9 1 -0.000003381 0.000012805 0.000017186 10 1 0.000019798 -0.000022734 -0.000025919 11 1 0.000001829 -0.000021902 0.000002715 12 1 -0.000023843 -0.000019615 0.000010289 13 1 -0.000001051 0.000017577 0.000020300 14 1 0.000010977 0.000011035 -0.000015700 15 1 0.000005025 0.000003212 -0.000006899 16 1 -0.000001115 0.000012718 0.000003618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407792 RMS 0.000140860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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 47 Maximum DWI gradient std dev = 0.544378184 at pt 507 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27776 NET REACTION COORDINATE UP TO THIS POINT = 21.07836 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001210 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073393 1.208125 0.187760 2 6 0 -1.389939 -0.004519 -0.405252 3 6 0 -1.066818 -1.204145 0.185244 4 6 0 1.067428 -1.203493 0.185693 5 6 0 1.389398 -0.004217 -0.406003 6 6 0 1.073285 1.208171 0.187597 7 1 0 -1.101157 1.281486 1.260245 8 1 0 -1.563580 -0.001214 -1.467574 9 1 0 1.563768 -0.001478 -1.468186 10 1 0 1.100548 1.280756 1.260136 11 1 0 1.284861 2.124790 -0.331331 12 1 0 -1.285280 2.124235 -0.331951 13 1 0 -1.265406 -2.123951 -0.332556 14 1 0 -1.091590 -1.281082 1.257489 15 1 0 1.092310 -1.278614 1.258056 16 1 0 1.265982 -2.123984 -0.330860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386496 0.000000 3 C 2.412280 1.375570 0.000000 4 C 3.224751 2.797393 2.134246 0.000000 5 C 2.808498 2.779336 2.796854 1.375511 0.000000 6 C 2.146678 2.808836 3.224797 2.411671 1.386424 7 H 1.075349 2.123931 2.708351 3.468795 3.260716 8 H 2.107823 1.076425 2.103716 3.331812 3.137996 9 H 3.340645 3.139143 3.331699 2.103927 1.076404 10 H 2.425136 3.260057 3.468083 2.706846 2.123819 11 H 2.582846 3.419646 4.108413 3.375213 2.132880 12 H 1.074363 2.132586 3.375401 4.108159 3.419020 13 H 3.377918 2.124331 1.074056 2.560848 3.398036 14 H 2.709391 2.117388 1.075287 2.411665 3.248521 15 H 3.466939 3.248303 2.412116 1.075278 2.116941 16 H 4.104217 3.398762 2.560161 1.074037 2.124686 6 7 8 9 10 6 C 0.000000 7 H 2.425726 0.000000 8 H 3.339949 3.049615 0.000000 9 H 2.108421 4.023947 3.127347 0.000000 10 H 1.075338 2.201705 4.022614 3.049989 0.000000 11 H 1.074357 2.989541 3.731563 2.427189 1.810837 12 H 2.583009 1.810861 2.425825 3.731858 2.989712 13 H 4.104031 3.763109 2.425528 3.714670 4.441445 14 H 3.468102 2.562587 3.047426 4.014675 3.371719 15 H 2.707460 3.371262 4.014295 3.047251 2.559383 16 H 3.377749 4.442092 3.715467 2.426359 3.761767 11 12 13 14 15 11 H 0.000000 12 H 2.570142 0.000000 13 H 4.955368 4.248233 0.000000 14 H 4.446553 3.762980 1.808005 0.000000 15 H 3.761168 4.445272 2.967064 2.183902 0.000000 16 H 4.248817 4.955433 2.531389 2.965044 1.808167 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): 4.5362728 3.7587042 2.3808028 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8441007440 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= 40 RedAO= T EigKep= 1.82D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.003286 0.005398 0.003587 Rot= 0.999607 -0.005847 -0.027269 -0.002886 Ang= -3.21 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.040953240 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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=1180751. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.58D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.82D-04 6.88D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-06 2.92D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 3.74D-09 1.51D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 1.10D-11 1.06D-06. 26 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.81D-14 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 251 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 0.035977844 -0.005406007 -0.000988253 2 6 -0.009227856 0.009189381 -0.000668004 3 6 0.033104858 -0.003837296 0.003080170 4 6 -0.033250321 -0.003845695 0.003001718 5 6 0.009515512 0.009126745 -0.000549212 6 6 -0.036143458 -0.005336845 -0.001048786 7 1 -0.003183351 0.001493819 0.006007524 8 1 -0.001749669 -0.000397845 -0.006661663 9 1 0.001676056 -0.000339339 -0.006673354 10 1 0.003245873 0.001476791 0.006003662 11 1 0.003447900 0.006765241 -0.003229658 12 1 -0.003441649 0.006782959 -0.003203344 13 1 -0.003754489 -0.006825506 -0.003422388 14 1 -0.003040933 -0.000991299 0.005889502 15 1 0.003016623 -0.001038366 0.005888615 16 1 0.003807057 -0.006816738 -0.003426530 ------------------------------------------------------------------- Cartesian Forces: Max 0.036143458 RMS 0.011009084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002404608 at pt -1 Maximum DWI gradient std dev = 1.799417614 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 -1.096022 1.205276 0.186445 2 6 0 -1.388028 0.000521 -0.404992 3 6 0 -1.056151 -1.206240 0.186542 4 6 0 1.056783 -1.205590 0.186999 5 6 0 1.387437 0.000831 -0.405768 6 6 0 1.095943 1.205315 0.186287 7 1 0 -1.082508 1.276931 1.254280 8 1 0 -1.562994 0.001159 -1.463169 9 1 0 1.563349 0.000799 -1.463763 10 1 0 1.081763 1.276208 1.254160 11 1 0 1.279863 2.121782 -0.331548 12 1 0 -1.280288 2.121201 -0.332229 13 1 0 -1.263261 -2.118995 -0.330410 14 1 0 -1.099074 -1.281980 1.254307 15 1 0 1.099808 -1.279401 1.254885 16 1 0 1.263789 -2.119058 -0.328683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373500 0.000000 3 C 2.411846 1.384314 0.000000 4 C 3.232158 2.789670 2.112934 0.000000 5 C 2.822936 2.775465 2.789081 1.384254 0.000000 6 C 2.191965 2.823341 3.232199 2.411224 1.373419 7 H 1.070322 2.115597 2.703128 3.446530 3.238027 8 H 2.095039 1.072544 2.106240 3.323030 3.134188 9 H 3.353536 3.135542 3.322985 2.106419 1.072519 10 H 2.426478 3.237288 3.445727 2.701625 2.115510 11 H 2.598678 3.409221 4.098915 3.374916 2.124973 12 H 1.068595 2.124662 3.375089 4.098663 3.408538 13 H 3.368366 2.124494 1.069231 2.546493 3.394929 14 H 2.706803 2.116973 1.071308 2.406803 3.253335 15 H 3.483799 3.253109 2.407254 1.071297 2.116481 16 H 4.109169 3.395670 2.545745 1.069207 2.124891 6 7 8 9 10 6 C 0.000000 7 H 2.427218 0.000000 8 H 3.352707 3.040229 0.000000 9 H 2.095709 4.002104 3.126343 0.000000 10 H 1.070317 2.164272 4.000545 3.040674 0.000000 11 H 1.068592 2.968067 3.722827 2.420918 1.807956 12 H 2.598880 1.808015 2.419406 3.723271 2.968152 13 H 4.108997 3.751830 2.422403 3.710490 4.420113 14 H 3.485025 2.558965 3.040780 4.015211 3.361603 15 H 2.704760 3.361152 4.014743 3.040530 2.555672 16 H 3.368208 4.420818 3.711210 2.423208 3.750514 11 12 13 14 15 11 H 0.000000 12 H 2.560151 0.000000 13 H 4.944863 4.240231 0.000000 14 H 4.445207 3.759199 1.799689 0.000000 15 H 3.757290 4.443859 2.966846 2.198884 0.000000 16 H 4.240871 4.944911 2.527051 2.964740 1.799890 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): 4.5449034 3.7492864 2.3776039 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0160042439 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000046 -0.000115 Rot= 1.000000 -0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039749027 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020263042 -0.014501036 -0.004414294 2 6 -0.010587365 0.020250306 0.001216047 3 6 0.054633908 -0.005704819 0.004840011 4 6 -0.054803144 -0.005707856 0.004749823 5 6 0.010913544 0.020163415 0.001338952 6 6 -0.020453151 -0.014408806 -0.004488964 7 1 -0.002657052 0.001862899 0.009915471 8 1 -0.002366899 -0.000414297 -0.010300171 9 1 0.002284441 -0.000340267 -0.010316564 10 1 0.002726920 0.001832994 0.009907864 11 1 0.004636734 0.010931377 -0.005578302 12 1 -0.004628071 0.010953685 -0.005551352 13 1 -0.005470232 -0.010857285 -0.005631775 14 1 -0.005080355 -0.001579540 0.009970773 15 1 0.005048785 -0.001629105 0.009971737 16 1 0.005538896 -0.010851665 -0.005629255 ------------------------------------------------------------------- Cartesian Forces: Max 0.054803144 RMS 0.014316105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0056379125 Magnitude of corrector gradient = 0.0057684948 Magnitude of analytic gradient = 0.0991848874 Magnitude of difference = 0.1019947739 Angle between gradients (degrees)= 117.7057 Pt 77 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002449006 at pt -1 Maximum DWI gradient std dev = 1.621431814 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 -1.070069 1.207938 0.187394 2 6 0 -1.390700 -0.003285 -0.405330 3 6 0 -1.060047 -1.205178 0.185559 4 6 0 1.060641 -1.204535 0.185995 5 6 0 1.390190 -0.002982 -0.406063 6 6 0 1.069946 1.207989 0.187223 7 1 0 -1.100993 1.281790 1.260261 8 1 0 -1.564865 -0.000802 -1.467945 9 1 0 1.564977 -0.001028 -1.468557 10 1 0 1.100459 1.281087 1.260146 11 1 0 1.284815 2.125043 -0.330656 12 1 0 -1.285246 2.124505 -0.331230 13 1 0 -1.266934 -2.124060 -0.331618 14 1 0 -1.095034 -1.282112 1.257769 15 1 0 1.095721 -1.279710 1.258319 16 1 0 1.267554 -2.124073 -0.329961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386069 0.000000 3 C 2.413137 1.379503 0.000000 4 C 3.218688 2.793160 2.120688 0.000000 5 C 2.805600 2.780890 2.792661 1.379444 0.000000 6 C 2.140014 2.805901 3.218733 2.412542 1.386000 7 H 1.075850 2.123568 2.709552 3.465331 3.260869 8 H 2.108560 1.076796 2.106998 3.328329 3.140056 9 H 3.338748 3.141095 3.328186 2.107208 1.076776 10 H 2.422258 3.260260 3.464683 2.708080 2.123447 11 H 2.579716 3.419611 4.105512 3.376873 2.131966 12 H 1.074880 2.131689 3.377066 4.105267 3.419029 13 H 3.377919 2.125662 1.074532 2.555593 3.400709 14 H 2.710475 2.118659 1.075535 2.408661 3.252821 15 H 3.467840 3.252581 2.409088 1.075528 2.118234 16 H 4.102978 3.401432 2.554966 1.074511 2.125996 6 7 8 9 10 6 C 0.000000 7 H 2.422773 0.000000 8 H 3.338111 3.050136 0.000000 9 H 2.109120 4.024856 3.129842 0.000000 10 H 1.075843 2.201452 4.023639 3.050478 0.000000 11 H 1.074874 2.989009 3.732737 2.427651 1.810221 12 H 2.579868 1.810238 2.426363 3.732984 2.989217 13 H 4.102774 3.763167 2.426566 3.717474 4.442216 14 H 3.468978 2.563910 3.048280 4.018667 3.374934 15 H 2.708608 3.374439 4.018313 3.048128 2.560801 16 H 3.377746 4.442828 3.718317 2.427382 3.761844 11 12 13 14 15 11 H 0.000000 12 H 2.570061 0.000000 13 H 4.956440 4.248604 0.000000 14 H 4.449211 3.763792 1.806814 0.000000 15 H 3.762039 4.447960 2.970348 2.190756 0.000000 16 H 4.249151 4.956531 2.534488 2.968434 1.806962 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): 4.5337687 3.7708534 2.3850322 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8957798082 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000041 0.000176 Rot= 1.000000 0.000010 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042414985 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.032015943 -0.005945296 -0.001373902 2 6 -0.008026023 0.009171562 0.000226571 3 6 0.034429717 -0.003073692 0.002434563 4 6 -0.034564194 -0.003086682 0.002357297 5 6 0.008289564 0.009116498 0.000338944 6 6 -0.032165898 -0.005878207 -0.001428163 7 1 -0.002543766 0.001321729 0.005618803 8 1 -0.001686124 -0.000342566 -0.006321941 9 1 0.001620890 -0.000290121 -0.006331805 10 1 0.002600001 0.001307935 0.005611979 11 1 0.003009055 0.006464052 -0.003130932 12 1 -0.003004533 0.006480579 -0.003106056 13 1 -0.003465541 -0.006639325 -0.003339241 14 1 -0.002831103 -0.000965099 0.005895393 15 1 0.002808483 -0.001008323 0.005893470 16 1 0.003513530 -0.006633045 -0.003344979 ------------------------------------------------------------------- Cartesian Forces: Max 0.034564194 RMS 0.010560815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023510637 Magnitude of corrector gradient = 0.0366354493 Magnitude of analytic gradient = 0.0731674701 Magnitude of difference = 0.0786244422 Angle between gradients (degrees)= 84.5000 Pt 77 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002671234 at pt -1 Maximum DWI gradient std dev = 1.748242522 at pt 4 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 -1.096322 1.205349 0.186535 2 6 0 -1.387989 0.000345 -0.405039 3 6 0 -1.057164 -1.206135 0.186521 4 6 0 1.057797 -1.205484 0.186981 5 6 0 1.387394 0.000655 -0.405818 6 6 0 1.096244 1.205387 0.186378 7 1 0 -1.082932 1.276982 1.254351 8 1 0 -1.562864 0.001057 -1.463305 9 1 0 1.563225 0.000695 -1.463901 10 1 0 1.082181 1.276252 1.254231 11 1 0 1.280113 2.121836 -0.331657 12 1 0 -1.280534 2.121254 -0.332343 13 1 0 -1.263354 -2.119125 -0.330581 14 1 0 -1.098818 -1.281868 1.254397 15 1 0 1.099556 -1.279282 1.254977 16 1 0 1.263881 -2.119191 -0.328849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373705 0.000000 3 C 2.411803 1.383829 0.000000 4 C 3.233009 2.790409 2.114961 0.000000 5 C 2.823298 2.775383 2.789816 1.383769 0.000000 6 C 2.192566 2.823706 3.233049 2.411178 1.373624 7 H 1.070300 2.115759 2.703109 3.447411 3.238469 8 H 2.095222 1.072618 2.105937 3.323711 3.134056 9 H 3.353851 3.135419 3.323668 2.106118 1.072593 10 H 2.427113 3.237724 3.446600 2.701598 2.115671 11 H 2.599213 3.409527 4.099605 3.374829 2.125186 12 H 1.068668 2.124873 3.375002 4.099351 3.408839 13 H 3.368596 2.124437 1.069327 2.547618 3.394937 14 H 2.706767 2.116936 1.071369 2.407531 3.253065 15 H 3.483797 3.252842 2.407985 1.071358 2.116443 16 H 4.109591 3.395681 2.546865 1.069303 2.124836 6 7 8 9 10 6 C 0.000000 7 H 2.427860 0.000000 8 H 3.353018 3.040391 0.000000 9 H 2.095895 4.002493 3.126090 0.000000 10 H 1.070294 2.165114 4.000924 3.040837 0.000000 11 H 1.068665 2.968700 3.723016 2.421026 1.808101 12 H 2.599415 1.808160 2.419509 3.723461 2.968782 13 H 4.109421 3.752080 2.422383 3.710472 4.420606 14 H 3.485026 2.558900 3.040912 4.015045 3.361657 15 H 2.704718 3.361212 4.014575 3.040662 2.555594 16 H 3.368439 4.421317 3.711189 2.423193 3.750759 11 12 13 14 15 11 H 0.000000 12 H 2.560647 0.000000 13 H 4.945197 4.240415 0.000000 14 H 4.445232 3.759257 1.800064 0.000000 15 H 3.757341 4.443879 2.966931 2.198376 0.000000 16 H 4.241059 4.945243 2.527236 2.964814 1.800265 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): 4.5447856 3.7473472 2.3768716 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9955070063 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000041 -0.000186 Rot= 1.000000 -0.000009 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039522650 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020820355 -0.014340530 -0.004442221 2 6 -0.010714522 0.020135988 0.001109897 3 6 0.054249023 -0.005803469 0.004850377 4 6 -0.054418953 -0.005806568 0.004759956 5 6 0.011042801 0.020049122 0.001233830 6 6 -0.021011599 -0.014248892 -0.004517840 7 1 -0.002720651 0.001874418 0.009941675 8 1 -0.002346953 -0.000412734 -0.010230058 9 1 0.002263766 -0.000338476 -0.010246628 10 1 0.002790985 0.001844512 0.009934829 11 1 0.004647027 0.010867795 -0.005530646 12 1 -0.004638328 0.010890021 -0.005503503 13 1 -0.005453442 -0.010760237 -0.005568095 14 1 -0.005071562 -0.001573523 0.009886481 15 1 0.005039894 -0.001623388 0.009887454 16 1 0.005522160 -0.010754039 -0.005565509 ------------------------------------------------------------------- Cartesian Forces: Max 0.054418953 RMS 0.014270425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059406654 Magnitude of corrector gradient = 0.0087695758 Magnitude of analytic gradient = 0.0988684079 Magnitude of difference = 0.1040912411 Angle between gradients (degrees)= 124.5374 Pt 77 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002404789 at pt -1 Maximum DWI gradient std dev = 1.648925136 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 -1.070040 1.207881 0.187342 2 6 0 -1.390609 -0.003268 -0.405245 3 6 0 -1.059672 -1.205139 0.185528 4 6 0 1.060267 -1.204497 0.185964 5 6 0 1.390099 -0.002965 -0.405977 6 6 0 1.069917 1.207933 0.187171 7 1 0 -1.100357 1.281678 1.260130 8 1 0 -1.564920 -0.000755 -1.467758 9 1 0 1.565037 -0.000984 -1.468368 10 1 0 1.099819 1.280979 1.260015 11 1 0 1.284412 2.124980 -0.330657 12 1 0 -1.284845 2.124442 -0.331231 13 1 0 -1.266523 -2.123943 -0.331596 14 1 0 -1.094717 -1.282093 1.257650 15 1 0 1.095406 -1.279691 1.258200 16 1 0 1.267138 -2.123957 -0.329942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385932 0.000000 3 C 2.413043 1.379501 0.000000 4 C 3.218350 2.792717 2.119939 0.000000 5 C 2.805433 2.780708 2.792217 1.379442 0.000000 6 C 2.139957 2.805736 3.218396 2.412449 1.385862 7 H 1.075751 2.123395 2.709369 3.464562 3.260152 8 H 2.108332 1.076720 2.106934 3.327972 3.139987 9 H 3.338616 3.141032 3.327831 2.107142 1.076700 10 H 2.421623 3.259542 3.463915 2.707903 2.123276 11 H 2.579309 3.419172 4.104981 3.376767 2.131899 12 H 1.074775 2.131622 3.376958 4.104737 3.418592 13 H 3.377715 2.125578 1.074433 2.554839 3.400253 14 H 2.710376 2.118528 1.075451 2.408005 3.252404 15 H 3.467551 3.252164 2.408432 1.075444 2.118102 16 H 4.102576 3.400972 2.554209 1.074413 2.125913 6 7 8 9 10 6 C 0.000000 7 H 2.422142 0.000000 8 H 3.337976 3.049889 0.000000 9 H 2.108894 4.024208 3.129957 0.000000 10 H 1.075743 2.200177 4.022987 3.050234 0.000000 11 H 1.074769 2.988124 3.732350 2.427522 1.810152 12 H 2.579464 1.810170 2.426231 3.732605 2.988330 13 H 4.102374 3.762906 2.426486 3.717114 4.441429 14 H 3.468688 2.563778 3.048076 4.018296 3.374216 15 H 2.708510 3.373720 4.017942 3.047920 2.560674 16 H 3.377543 4.442039 3.717952 2.427297 3.761588 11 12 13 14 15 11 H 0.000000 12 H 2.569256 0.000000 13 H 4.955867 4.248424 0.000000 14 H 4.448721 3.763664 1.806636 0.000000 15 H 3.761912 4.447471 2.969667 2.190124 0.000000 16 H 4.248973 4.955957 2.533661 2.967751 1.806785 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): 4.5342788 3.7719649 2.3855092 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9172026864 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000184 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042431297 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031884098 -0.006065265 -0.001395940 2 6 -0.008074660 0.009365012 0.000187911 3 6 0.034641057 -0.003144217 0.002493323 4 6 -0.034776179 -0.003156646 0.002416318 5 6 0.008339147 0.009308915 0.000300044 6 6 -0.032034916 -0.005997557 -0.001450576 7 1 -0.002567935 0.001341213 0.005697621 8 1 -0.001699379 -0.000351192 -0.006392661 9 1 0.001633777 -0.000298059 -0.006402676 10 1 0.002624446 0.001326916 0.005690925 11 1 0.003051193 0.006536292 -0.003171152 12 1 -0.003046386 0.006552908 -0.003146180 13 1 -0.003507165 -0.006714266 -0.003382983 14 1 -0.002868644 -0.000976300 0.005973200 15 1 0.002845851 -0.001019736 0.005971323 16 1 0.003555697 -0.006708018 -0.003388498 ------------------------------------------------------------------- Cartesian Forces: Max 0.034776179 RMS 0.010598245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023260116 Magnitude of corrector gradient = 0.0357395733 Magnitude of analytic gradient = 0.0734267976 Magnitude of difference = 0.0782188441 Angle between gradients (degrees)= 83.9780 Pt 77 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672011 at pt -1 Maximum DWI gradient std dev = 1.746621019 at pt 5 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 -1.096342 1.205356 0.186541 2 6 0 -1.388013 0.000357 -0.405057 3 6 0 -1.057185 -1.206154 0.186532 4 6 0 1.057819 -1.205503 0.186991 5 6 0 1.387419 0.000667 -0.405836 6 6 0 1.096265 1.205394 0.186385 7 1 0 -1.083044 1.276999 1.254371 8 1 0 -1.562858 0.001056 -1.463342 9 1 0 1.563217 0.000695 -1.463937 10 1 0 1.082294 1.276269 1.254251 11 1 0 1.280195 2.121848 -0.331651 12 1 0 -1.280616 2.121266 -0.332337 13 1 0 -1.263455 -2.119143 -0.330574 14 1 0 -1.098929 -1.281881 1.254419 15 1 0 1.099666 -1.279295 1.254998 16 1 0 1.263982 -2.119208 -0.328842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373711 0.000000 3 C 2.411828 1.383869 0.000000 4 C 3.233056 2.790468 2.115004 0.000000 5 C 2.823341 2.775432 2.789876 1.383809 0.000000 6 C 2.192607 2.823748 3.233096 2.411203 1.373631 7 H 1.070313 2.115779 2.703146 3.447522 3.238595 8 H 2.095254 1.072631 2.105978 3.323752 3.134079 9 H 3.353885 3.135441 3.323709 2.106159 1.072606 10 H 2.427238 3.237849 3.446711 2.701635 2.115691 11 H 2.599309 3.409611 4.099690 3.374863 2.125184 12 H 1.068683 2.124871 3.375037 4.099436 3.408922 13 H 3.368624 2.124463 1.069343 2.547729 3.395054 14 H 2.706790 2.116970 1.071382 2.407653 3.253198 15 H 3.483897 3.252974 2.408107 1.071371 2.116477 16 H 4.109681 3.395798 2.546978 1.069320 2.124862 6 7 8 9 10 6 C 0.000000 7 H 2.427984 0.000000 8 H 3.353052 3.040430 0.000000 9 H 2.095927 4.002606 3.126075 0.000000 10 H 1.070307 2.165338 4.001038 3.040876 0.000000 11 H 1.068681 2.968860 3.723095 2.421046 1.808108 12 H 2.599511 1.808166 2.419530 3.723537 2.968943 13 H 4.109510 3.752117 2.422406 3.710566 4.420750 14 H 3.485126 2.558929 3.040950 4.015156 3.361824 15 H 2.704741 3.361378 4.014686 3.040701 2.555622 16 H 3.368467 4.421461 3.711285 2.423215 3.750794 11 12 13 14 15 11 H 0.000000 12 H 2.560811 0.000000 13 H 4.945317 4.240445 0.000000 14 H 4.445358 3.759283 1.800078 0.000000 15 H 3.757368 4.444006 2.967107 2.198596 0.000000 16 H 4.241088 4.945363 2.527437 2.964992 1.800279 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): 4.5446716 3.7471649 2.3767876 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9914017188 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000183 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529413 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020799400 -0.014334996 -0.004448407 2 6 -0.010696833 0.020113876 0.001126184 3 6 0.054245485 -0.005787241 0.004837152 4 6 -0.054415238 -0.005790454 0.004746687 5 6 0.011024794 0.020027200 0.001250130 6 6 -0.020990394 -0.014243453 -0.004523976 7 1 -0.002711209 0.001870375 0.009931098 8 1 -0.002344711 -0.000410896 -0.010217833 9 1 0.002261642 -0.000336786 -0.010234371 10 1 0.002781460 0.001840576 0.009924265 11 1 0.004637981 0.010857236 -0.005525037 12 1 -0.004629349 0.010879431 -0.005497913 13 1 -0.005444965 -0.010749017 -0.005561963 14 1 -0.005064653 -0.001571599 0.009876230 15 1 0.005033024 -0.001621404 0.009877184 16 1 0.005513566 -0.010742847 -0.005559430 ------------------------------------------------------------------- Cartesian Forces: Max 0.054415238 RMS 0.014263824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059289410 Magnitude of corrector gradient = 0.0088760502 Magnitude of analytic gradient = 0.0988226709 Magnitude of difference = 0.1041324559 Angle between gradients (degrees)= 124.7068 Pt 77 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405961 at pt -1 Maximum DWI gradient std dev = 1.648491208 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 -1.070032 1.207876 0.187338 2 6 0 -1.390590 -0.003273 -0.405233 3 6 0 -1.059652 -1.205128 0.185522 4 6 0 1.060247 -1.204486 0.185958 5 6 0 1.390080 -0.002970 -0.405966 6 6 0 1.069909 1.207927 0.187167 7 1 0 -1.100278 1.281670 1.260120 8 1 0 -1.564926 -0.000757 -1.467738 9 1 0 1.565044 -0.000987 -1.468348 10 1 0 1.099740 1.280971 1.260005 11 1 0 1.284358 2.124975 -0.330666 12 1 0 -1.284792 2.124436 -0.331239 13 1 0 -1.266452 -2.123935 -0.331606 14 1 0 -1.094642 -1.282087 1.257641 15 1 0 1.095330 -1.279686 1.258191 16 1 0 1.267066 -2.123949 -0.329952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385922 0.000000 3 C 2.413026 1.379481 0.000000 4 C 3.218319 2.792673 2.119900 0.000000 5 C 2.805406 2.780670 2.792173 1.379421 0.000000 6 C 2.139941 2.805709 3.218365 2.412433 1.385853 7 H 1.075743 2.123385 2.709349 3.464486 3.260065 8 H 2.108314 1.076715 2.106912 3.327944 3.139972 9 H 3.338602 3.141017 3.327803 2.107120 1.076695 10 H 2.421542 3.259455 3.463838 2.707883 2.123266 11 H 2.579254 3.419115 4.104926 3.376749 2.131900 12 H 1.074768 2.131623 3.376940 4.104683 3.418534 13 H 3.377698 2.125568 1.074427 2.554758 3.400174 14 H 2.710363 2.118514 1.075446 2.407919 3.252317 15 H 3.467489 3.252078 2.408345 1.075439 2.118088 16 H 4.102520 3.400893 2.554128 1.074407 2.125903 6 7 8 9 10 6 C 0.000000 7 H 2.422061 0.000000 8 H 3.337961 3.049873 0.000000 9 H 2.108876 4.024138 3.129970 0.000000 10 H 1.075735 2.200018 4.022916 3.050218 0.000000 11 H 1.074763 2.988019 3.732304 2.427513 1.810154 12 H 2.579409 1.810173 2.426221 3.732560 2.988224 13 H 4.102318 3.762891 2.426472 3.717050 4.441337 14 H 3.468627 2.563764 3.048059 4.018228 3.374105 15 H 2.708497 3.373610 4.017874 3.047903 2.560661 16 H 3.377526 4.441947 3.717887 2.427283 3.761574 11 12 13 14 15 11 H 0.000000 12 H 2.569150 0.000000 13 H 4.955791 4.248411 0.000000 14 H 4.448644 3.763655 1.806635 0.000000 15 H 3.761902 4.447394 2.969550 2.189974 0.000000 16 H 4.248959 4.955881 2.533519 2.967633 1.806785 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): 4.5343460 3.7720903 2.3855668 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9198036389 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429848 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031891551 -0.006065873 -0.001395084 2 6 -0.008088481 0.009379933 0.000175790 3 6 0.034650188 -0.003159705 0.002502898 4 6 -0.034785445 -0.003172071 0.002425912 5 6 0.008353216 0.009323768 0.000287946 6 6 -0.032042554 -0.005998173 -0.001449801 7 1 -0.002574568 0.001343370 0.005703205 8 1 -0.001699792 -0.000351605 -0.006397016 9 1 0.001634096 -0.000298392 -0.006407055 10 1 0.002631153 0.001329022 0.005696547 11 1 0.003056771 0.006539953 -0.003172388 12 1 -0.003051926 0.006556583 -0.003147407 13 1 -0.003512665 -0.006717424 -0.003384078 14 1 -0.002874620 -0.000977382 0.005975985 15 1 0.002851796 -0.001020851 0.005974115 16 1 0.003561280 -0.006711153 -0.003389570 ------------------------------------------------------------------- Cartesian Forces: Max 0.034785445 RMS 0.010602534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023282146 Magnitude of corrector gradient = 0.0357376712 Magnitude of analytic gradient = 0.0734565094 Magnitude of difference = 0.0782358924 Angle between gradients (degrees)= 83.9630 Pt 77 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672220 at pt -1 Maximum DWI gradient std dev = 1.746591941 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388017 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057823 -1.205505 0.186992 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096267 1.205395 0.186385 7 1 0 -1.083058 1.277000 1.254373 8 1 0 -1.562857 0.001056 -1.463345 9 1 0 1.563216 0.000695 -1.463941 10 1 0 1.082308 1.276270 1.254253 11 1 0 1.280205 2.121849 -0.331649 12 1 0 -1.280626 2.121267 -0.332336 13 1 0 -1.263468 -2.119145 -0.330572 14 1 0 -1.098943 -1.281881 1.254420 15 1 0 1.099681 -1.279295 1.255000 16 1 0 1.263996 -2.119210 -0.328840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233063 2.790477 2.115013 0.000000 5 C 2.823347 2.775439 2.789885 1.383812 0.000000 6 C 2.192612 2.823754 3.233103 2.411206 1.373633 7 H 1.070314 2.115781 2.703149 3.447536 3.238610 8 H 2.095257 1.072632 2.105982 3.323758 3.134082 9 H 3.353888 3.135443 3.323715 2.106163 1.072607 10 H 2.427254 3.237865 3.446725 2.701638 2.115692 11 H 2.599320 3.409622 4.099700 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099446 3.408933 13 H 3.368627 2.124465 1.069344 2.547745 3.395069 14 H 2.706792 2.116972 1.071383 2.407670 3.253214 15 H 3.483910 3.252991 2.408124 1.071372 2.116479 16 H 4.109692 3.395813 2.546994 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428000 0.000000 8 H 3.353056 3.040432 0.000000 9 H 2.095929 4.002618 3.126073 0.000000 10 H 1.070308 2.165366 4.001050 3.040878 0.000000 11 H 1.068681 2.968880 3.723103 2.421048 1.808107 12 H 2.599522 1.808166 2.419531 3.723546 2.968963 13 H 4.109521 3.752119 2.422408 3.710578 4.420766 14 H 3.485138 2.558930 3.040953 4.015169 3.361844 15 H 2.704743 3.361398 4.014699 3.040704 2.555624 16 H 3.368470 4.421477 3.711297 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560831 0.000000 13 H 4.945331 4.240447 0.000000 14 H 4.445373 3.759285 1.800077 0.000000 15 H 3.757369 4.444021 2.967130 2.198626 0.000000 16 H 4.241090 4.945377 2.527464 2.965014 1.800279 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): 4.5446598 3.7471390 2.3767759 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9909093907 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529665 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798227 -0.014335516 -0.004449069 2 6 -0.010694261 0.020111741 0.001128351 3 6 0.054244123 -0.005784539 0.004835555 4 6 -0.054413853 -0.005787761 0.004745090 5 6 0.011022177 0.020025072 0.001252294 6 6 -0.020989189 -0.014243968 -0.004524632 7 1 -0.002710131 0.001870107 0.009930670 8 1 -0.002344673 -0.000410865 -0.010217171 9 1 0.002261620 -0.000336767 -0.010233706 10 1 0.002780370 0.001840316 0.009923838 11 1 0.004637140 0.010856830 -0.005524921 12 1 -0.004628514 0.010879022 -0.005497799 13 1 -0.005444004 -0.010748610 -0.005561893 14 1 -0.005063555 -0.001571408 0.009875902 15 1 0.005031931 -0.001621208 0.009876855 16 1 0.005512592 -0.010742446 -0.005559363 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413853 RMS 0.014263171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286900 Magnitude of corrector gradient = 0.0088809153 Magnitude of analytic gradient = 0.0988181496 Magnitude of difference = 0.1041315074 Angle between gradients (degrees)= 124.7111 Pt 77 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405937 at pt -1 Maximum DWI gradient std dev = 1.648494045 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 -1.070031 1.207875 0.187337 2 6 0 -1.390587 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060244 -1.204484 0.185957 5 6 0 1.390076 -0.002970 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100268 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000987 -1.468345 10 1 0 1.099729 1.280971 1.260003 11 1 0 1.284351 2.124974 -0.330667 12 1 0 -1.284785 2.124435 -0.331241 13 1 0 -1.266442 -2.123934 -0.331608 14 1 0 -1.094632 -1.282087 1.257640 15 1 0 1.095320 -1.279685 1.258190 16 1 0 1.267056 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218315 2.792666 2.119893 0.000000 5 C 2.805402 2.780664 2.792166 1.379419 0.000000 6 C 2.139939 2.805705 3.218360 2.412431 1.385851 7 H 1.075742 2.123384 2.709347 3.464476 3.260053 8 H 2.108312 1.076714 2.106910 3.327939 3.139969 9 H 3.338601 3.141015 3.327799 2.107118 1.076695 10 H 2.421531 3.259443 3.463828 2.707881 2.123265 11 H 2.579247 3.419107 4.104919 3.376747 2.131900 12 H 1.074768 2.131622 3.376938 4.104675 3.418526 13 H 3.377696 2.125566 1.074427 2.554746 3.400163 14 H 2.710362 2.118513 1.075446 2.407907 3.252305 15 H 3.467481 3.252066 2.408333 1.075438 2.118086 16 H 4.102512 3.400882 2.554116 1.074406 2.125902 6 7 8 9 10 6 C 0.000000 7 H 2.422051 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024129 3.129971 0.000000 10 H 1.075734 2.199997 4.022907 3.050217 0.000000 11 H 1.074762 2.988005 3.732298 2.427512 1.810155 12 H 2.579402 1.810173 2.426220 3.732554 2.988210 13 H 4.102311 3.762890 2.426470 3.717041 4.441325 14 H 3.468619 2.563764 3.048057 4.018219 3.374091 15 H 2.708496 3.373596 4.017865 3.047901 2.560660 16 H 3.377524 4.441935 3.717878 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569136 0.000000 13 H 4.955781 4.248409 0.000000 14 H 4.448634 3.763654 1.806635 0.000000 15 H 3.761902 4.447384 2.969534 2.189953 0.000000 16 H 4.248957 4.955871 2.533499 2.967617 1.806785 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): 4.5343539 3.7721091 2.3855752 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9201567845 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429759 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031891952 -0.006065959 -0.001395180 2 6 -0.008090492 0.009381770 0.000174512 3 6 0.034651854 -0.003161651 0.002503996 4 6 -0.034787130 -0.003174010 0.002427010 5 6 0.008355264 0.009325598 0.000286674 6 6 -0.032042980 -0.005998264 -0.001449907 7 1 -0.002575378 0.001343574 0.005703872 8 1 -0.001699781 -0.000351592 -0.006397525 9 1 0.001634071 -0.000298371 -0.006407567 10 1 0.002631975 0.001329221 0.005697220 11 1 0.003057443 0.006540404 -0.003172503 12 1 -0.003052594 0.006557035 -0.003147521 13 1 -0.003513428 -0.006717776 -0.003384148 14 1 -0.002875519 -0.000977503 0.005976288 15 1 0.002852690 -0.001020975 0.005974418 16 1 0.003562052 -0.006711502 -0.003389638 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787130 RMS 0.010603080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283266 Magnitude of corrector gradient = 0.0357353279 Magnitude of analytic gradient = 0.0734602962 Magnitude of difference = 0.0782367060 Angle between gradients (degrees)= 83.9600 Pt 77 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672251 at pt -1 Maximum DWI gradient std dev = 1.746583748 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388017 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096267 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280206 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098945 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233063 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447537 3.238612 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323715 2.106163 1.072607 10 H 2.427256 3.237867 3.446727 2.701638 2.115693 11 H 2.599322 3.409623 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099447 3.408935 13 H 3.368628 2.124465 1.069344 2.547747 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483911 3.252993 2.408126 1.071372 2.116479 16 H 4.109694 3.395815 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126072 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968882 3.723104 2.421048 1.808107 12 H 2.599523 1.808166 2.419531 3.723547 2.968965 13 H 4.109522 3.752119 2.422408 3.710580 4.420768 14 H 3.485140 2.558931 3.040953 4.015170 3.361846 15 H 2.704743 3.361400 4.014701 3.040704 2.555624 16 H 3.368470 4.421479 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945379 2.527468 2.965017 1.800278 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): 4.5446583 3.7471352 2.3767742 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908402275 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529707 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798046 -0.014335571 -0.004449129 2 6 -0.010693866 0.020111481 0.001128590 3 6 0.054243945 -0.005784208 0.004835366 4 6 -0.054413672 -0.005787431 0.004744901 5 6 0.011021774 0.020024812 0.001252531 6 6 -0.020989003 -0.014244022 -0.004524692 7 1 -0.002709985 0.001870078 0.009930600 8 1 -0.002344675 -0.000410867 -0.010217071 9 1 0.002261624 -0.000336771 -0.010233606 10 1 0.002780222 0.001840287 0.009923768 11 1 0.004637026 0.010856758 -0.005524900 12 1 -0.004628401 0.010878949 -0.005497778 13 1 -0.005443862 -0.010748543 -0.005561880 14 1 -0.005063393 -0.001571386 0.009875849 15 1 0.005031769 -0.001621186 0.009876802 16 1 0.005512448 -0.010742379 -0.005559350 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413672 RMS 0.014263080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286358 Magnitude of corrector gradient = 0.0088817576 Magnitude of analytic gradient = 0.0988175184 Magnitude of difference = 0.1041315185 Angle between gradients (degrees)= 124.7120 Pt 77 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493727 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 -1.070030 1.207875 0.187337 2 6 0 -1.390587 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060244 -1.204484 0.185957 5 6 0 1.390076 -0.002971 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100267 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000988 -1.468345 10 1 0 1.099728 1.280971 1.260003 11 1 0 1.284350 2.124974 -0.330667 12 1 0 -1.284784 2.124435 -0.331241 13 1 0 -1.266441 -2.123934 -0.331608 14 1 0 -1.094630 -1.282087 1.257639 15 1 0 1.095319 -1.279685 1.258189 16 1 0 1.267055 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218314 2.792665 2.119892 0.000000 5 C 2.805401 2.780663 2.792165 1.379419 0.000000 6 C 2.139939 2.805704 3.218360 2.412430 1.385851 7 H 1.075742 2.123383 2.709347 3.464475 3.260052 8 H 2.108312 1.076714 2.106909 3.327938 3.139969 9 H 3.338600 3.141014 3.327798 2.107117 1.076694 10 H 2.421530 3.259441 3.463827 2.707881 2.123265 11 H 2.579246 3.419106 4.104918 3.376747 2.131899 12 H 1.074768 2.131622 3.376938 4.104674 3.418525 13 H 3.377696 2.125566 1.074427 2.554745 3.400161 14 H 2.710362 2.118513 1.075446 2.407905 3.252304 15 H 3.467480 3.252064 2.408331 1.075438 2.118086 16 H 4.102511 3.400880 2.554114 1.074406 2.125901 6 7 8 9 10 6 C 0.000000 7 H 2.422050 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024128 3.129971 0.000000 10 H 1.075734 2.199995 4.022905 3.050216 0.000000 11 H 1.074762 2.988003 3.732297 2.427511 1.810155 12 H 2.579401 1.810173 2.426220 3.732553 2.988208 13 H 4.102310 3.762890 2.426470 3.717039 4.441323 14 H 3.468617 2.563764 3.048057 4.018218 3.374089 15 H 2.708496 3.373594 4.017863 3.047901 2.560660 16 H 3.377524 4.441933 3.717876 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569134 0.000000 13 H 4.955780 4.248408 0.000000 14 H 4.448633 3.763654 1.806635 0.000000 15 H 3.761902 4.447383 2.969532 2.189950 0.000000 16 H 4.248957 4.955869 2.533496 2.967615 1.806785 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): 4.5343549 3.7721119 2.3855765 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9202067365 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429745 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031892018 -0.006065972 -0.001395202 2 6 -0.008090804 0.009382009 0.000174358 3 6 0.034652077 -0.003161907 0.002504136 4 6 -0.034787356 -0.003174265 0.002427150 5 6 0.008355581 0.009325837 0.000286521 6 6 -0.032043050 -0.005998278 -0.001449930 7 1 -0.002575487 0.001343598 0.005703961 8 1 -0.001699776 -0.000351588 -0.006397596 9 1 0.001634064 -0.000298366 -0.006407638 10 1 0.002632086 0.001329244 0.005697310 11 1 0.003057532 0.006540468 -0.003172518 12 1 -0.003052683 0.006557100 -0.003147536 13 1 -0.003513536 -0.006717824 -0.003384156 14 1 -0.002875648 -0.000977517 0.005976328 15 1 0.002852819 -0.001020989 0.005974459 16 1 0.003562162 -0.006711549 -0.003389646 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787356 RMS 0.010603157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283446 Magnitude of corrector gradient = 0.0357350257 Magnitude of analytic gradient = 0.0734608245 Magnitude of difference = 0.0782368336 Angle between gradients (degrees)= 83.9596 Pt 77 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672255 at pt -1 Maximum DWI gradient std dev = 1.746582681 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388018 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096268 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280206 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098946 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233064 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447538 3.238613 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323716 2.106163 1.072607 10 H 2.427256 3.237867 3.446727 2.701638 2.115693 11 H 2.599322 3.409623 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099448 3.408935 13 H 3.368628 2.124465 1.069344 2.547748 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483912 3.252993 2.408127 1.071372 2.116479 16 H 4.109694 3.395816 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126072 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968883 3.723104 2.421048 1.808107 12 H 2.599523 1.808166 2.419531 3.723547 2.968966 13 H 4.109522 3.752119 2.422409 3.710580 4.420769 14 H 3.485140 2.558931 3.040953 4.015171 3.361847 15 H 2.704743 3.361401 4.014701 3.040704 2.555624 16 H 3.368470 4.421480 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945380 2.527469 2.965018 1.800278 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): 4.5446581 3.7471347 2.3767739 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908303870 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529713 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798020 -0.014335578 -0.004449135 2 6 -0.010693805 0.020111446 0.001128619 3 6 0.054243921 -0.005784164 0.004835342 4 6 -0.054413647 -0.005787387 0.004744877 5 6 0.011021712 0.020024777 0.001252560 6 6 -0.020988977 -0.014244029 -0.004524697 7 1 -0.002709965 0.001870074 0.009930590 8 1 -0.002344676 -0.000410868 -0.010217057 9 1 0.002261625 -0.000336772 -0.010233592 10 1 0.002780202 0.001840284 0.009923758 11 1 0.004637011 0.010856747 -0.005524898 12 1 -0.004628386 0.010878939 -0.005497776 13 1 -0.005443842 -0.010748534 -0.005561878 14 1 -0.005063369 -0.001571383 0.009875842 15 1 0.005031746 -0.001621183 0.009876795 16 1 0.005512428 -0.010742370 -0.005559349 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413647 RMS 0.014263068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286284 Magnitude of corrector gradient = 0.0088818713 Magnitude of analytic gradient = 0.0988174303 Magnitude of difference = 0.1041315164 Angle between gradients (degrees)= 124.7121 Pt 77 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493688 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 -1.070030 1.207875 0.187337 2 6 0 -1.390586 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060244 -1.204484 0.185957 5 6 0 1.390076 -0.002971 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100266 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000988 -1.468345 10 1 0 1.099728 1.280971 1.260003 11 1 0 1.284350 2.124974 -0.330668 12 1 0 -1.284784 2.124435 -0.331241 13 1 0 -1.266440 -2.123934 -0.331608 14 1 0 -1.094630 -1.282087 1.257639 15 1 0 1.095319 -1.279685 1.258189 16 1 0 1.267055 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218314 2.792665 2.119892 0.000000 5 C 2.805401 2.780662 2.792165 1.379419 0.000000 6 C 2.139939 2.805704 3.218360 2.412430 1.385851 7 H 1.075742 2.123383 2.709347 3.464475 3.260052 8 H 2.108312 1.076714 2.106909 3.327938 3.139968 9 H 3.338600 3.141014 3.327798 2.107117 1.076694 10 H 2.421530 3.259441 3.463827 2.707881 2.123265 11 H 2.579246 3.419106 4.104918 3.376747 2.131899 12 H 1.074767 2.131622 3.376938 4.104674 3.418525 13 H 3.377696 2.125566 1.074427 2.554744 3.400161 14 H 2.710362 2.118513 1.075446 2.407905 3.252304 15 H 3.467480 3.252064 2.408331 1.075438 2.118086 16 H 4.102511 3.400880 2.554114 1.074406 2.125901 6 7 8 9 10 6 C 0.000000 7 H 2.422049 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024128 3.129971 0.000000 10 H 1.075734 2.199994 4.022905 3.050216 0.000000 11 H 1.074762 2.988003 3.732296 2.427511 1.810155 12 H 2.579401 1.810173 2.426220 3.732552 2.988208 13 H 4.102310 3.762890 2.426470 3.717039 4.441323 14 H 3.468617 2.563764 3.048057 4.018218 3.374089 15 H 2.708496 3.373594 4.017863 3.047901 2.560660 16 H 3.377524 4.441933 3.717876 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569134 0.000000 13 H 4.955779 4.248408 0.000000 14 H 4.448632 3.763654 1.806635 0.000000 15 H 3.761902 4.447383 2.969531 2.189950 0.000000 16 H 4.248957 4.955869 2.533496 2.967615 1.806785 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): 4.5343550 3.7721123 2.3855766 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9202139516 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429743 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031892028 -0.006065974 -0.001395206 2 6 -0.008090852 0.009382041 0.000174338 3 6 0.034652108 -0.003161942 0.002504155 4 6 -0.034787387 -0.003174299 0.002427168 5 6 0.008355630 0.009325869 0.000286501 6 6 -0.032043060 -0.005998280 -0.001449934 7 1 -0.002575502 0.001343600 0.005703973 8 1 -0.001699775 -0.000351587 -0.006397605 9 1 0.001634063 -0.000298365 -0.006407648 10 1 0.002632101 0.001329246 0.005697322 11 1 0.003057544 0.006540477 -0.003172520 12 1 -0.003052695 0.006557109 -0.003147538 13 1 -0.003513551 -0.006717831 -0.003384157 14 1 -0.002875666 -0.000977518 0.005976334 15 1 0.002852837 -0.001020991 0.005974464 16 1 0.003562178 -0.006711556 -0.003389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787387 RMS 0.010603167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283470 Magnitude of corrector gradient = 0.0357349826 Magnitude of analytic gradient = 0.0734608987 Magnitude of difference = 0.0782368514 Angle between gradients (degrees)= 83.9595 Pt 77 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672256 at pt -1 Maximum DWI gradient std dev = 1.746582532 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388018 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096268 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280207 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098946 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233064 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447538 3.238613 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323716 2.106163 1.072607 10 H 2.427256 3.237868 3.446727 2.701638 2.115693 11 H 2.599322 3.409624 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099448 3.408935 13 H 3.368628 2.124465 1.069344 2.547748 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483912 3.252993 2.408127 1.071372 2.116479 16 H 4.109694 3.395816 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126072 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968883 3.723104 2.421048 1.808107 12 H 2.599524 1.808166 2.419531 3.723547 2.968966 13 H 4.109522 3.752119 2.422409 3.710580 4.420769 14 H 3.485140 2.558931 3.040953 4.015171 3.361847 15 H 2.704743 3.361401 4.014701 3.040704 2.555624 16 H 3.368470 4.421480 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945380 2.527469 2.965018 1.800278 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): 4.5446581 3.7471346 2.3767739 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908289541 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529714 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798016 -0.014335579 -0.004449135 2 6 -0.010693795 0.020111441 0.001128623 3 6 0.054243918 -0.005784158 0.004835338 4 6 -0.054413643 -0.005787381 0.004744873 5 6 0.011021702 0.020024772 0.001252564 6 6 -0.020988973 -0.014244030 -0.004524698 7 1 -0.002709963 0.001870074 0.009930589 8 1 -0.002344676 -0.000410868 -0.010217055 9 1 0.002261626 -0.000336772 -0.010233590 10 1 0.002780199 0.001840283 0.009923757 11 1 0.004637009 0.010856746 -0.005524897 12 1 -0.004628384 0.010878938 -0.005497775 13 1 -0.005443839 -0.010748533 -0.005561878 14 1 -0.005063366 -0.001571383 0.009875841 15 1 0.005031743 -0.001621183 0.009876794 16 1 0.005512425 -0.010742369 -0.005559349 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413643 RMS 0.014263066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286274 Magnitude of corrector gradient = 0.0088818873 Magnitude of analytic gradient = 0.0988174178 Magnitude of difference = 0.1041315159 Angle between gradients (degrees)= 124.7122 Pt 77 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493684 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 -1.070030 1.207875 0.187337 2 6 0 -1.390586 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060243 -1.204484 0.185957 5 6 0 1.390076 -0.002971 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100266 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000988 -1.468345 10 1 0 1.099728 1.280971 1.260003 11 1 0 1.284350 2.124974 -0.330668 12 1 0 -1.284784 2.124435 -0.331241 13 1 0 -1.266440 -2.123934 -0.331608 14 1 0 -1.094630 -1.282087 1.257639 15 1 0 1.095319 -1.279685 1.258189 16 1 0 1.267055 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218314 2.792665 2.119892 0.000000 5 C 2.805401 2.780662 2.792165 1.379419 0.000000 6 C 2.139939 2.805704 3.218360 2.412430 1.385851 7 H 1.075742 2.123383 2.709347 3.464475 3.260052 8 H 2.108312 1.076714 2.106909 3.327938 3.139968 9 H 3.338600 3.141014 3.327798 2.107117 1.076694 10 H 2.421530 3.259441 3.463827 2.707881 2.123265 11 H 2.579246 3.419106 4.104918 3.376747 2.131899 12 H 1.074767 2.131622 3.376938 4.104674 3.418525 13 H 3.377696 2.125566 1.074427 2.554744 3.400161 14 H 2.710362 2.118513 1.075446 2.407905 3.252303 15 H 3.467480 3.252064 2.408331 1.075438 2.118086 16 H 4.102511 3.400880 2.554114 1.074406 2.125901 6 7 8 9 10 6 C 0.000000 7 H 2.422049 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024128 3.129971 0.000000 10 H 1.075734 2.199994 4.022905 3.050216 0.000000 11 H 1.074762 2.988003 3.732296 2.427511 1.810155 12 H 2.579401 1.810173 2.426220 3.732552 2.988208 13 H 4.102310 3.762890 2.426470 3.717039 4.441323 14 H 3.468617 2.563764 3.048057 4.018218 3.374089 15 H 2.708496 3.373594 4.017863 3.047901 2.560660 16 H 3.377524 4.441933 3.717876 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569134 0.000000 13 H 4.955779 4.248408 0.000000 14 H 4.448632 3.763654 1.806635 0.000000 15 H 3.761902 4.447383 2.969531 2.189950 0.000000 16 H 4.248957 4.955869 2.533496 2.967615 1.806785 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): 4.5343550 3.7721124 2.3855767 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9202150178 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429743 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031892029 -0.006065975 -0.001395206 2 6 -0.008090860 0.009382046 0.000174336 3 6 0.034652112 -0.003161947 0.002504157 4 6 -0.034787391 -0.003174304 0.002427170 5 6 0.008355638 0.009325874 0.000286499 6 6 -0.032043061 -0.005998280 -0.001449934 7 1 -0.002575504 0.001343601 0.005703975 8 1 -0.001699775 -0.000351587 -0.006397607 9 1 0.001634063 -0.000298365 -0.006407650 10 1 0.002632103 0.001329247 0.005697323 11 1 0.003057545 0.006540479 -0.003172520 12 1 -0.003052697 0.006557111 -0.003147538 13 1 -0.003513553 -0.006717832 -0.003384157 14 1 -0.002875669 -0.000977519 0.005976335 15 1 0.002852840 -0.001020991 0.005974465 16 1 0.003562180 -0.006711557 -0.003389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787391 RMS 0.010603169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283473 Magnitude of corrector gradient = 0.0357349764 Magnitude of analytic gradient = 0.0734609093 Magnitude of difference = 0.0782368539 Angle between gradients (degrees)= 83.9595 Pt 77 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672256 at pt -1 Maximum DWI gradient std dev = 1.746582511 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388018 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096268 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280207 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098946 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233064 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447538 3.238613 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323716 2.106163 1.072607 10 H 2.427256 3.237868 3.446727 2.701638 2.115693 11 H 2.599322 3.409624 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099448 3.408935 13 H 3.368628 2.124465 1.069344 2.547748 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483912 3.252993 2.408127 1.071372 2.116479 16 H 4.109694 3.395816 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126073 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968883 3.723104 2.421048 1.808107 12 H 2.599524 1.808166 2.419531 3.723547 2.968966 13 H 4.109522 3.752119 2.422409 3.710580 4.420769 14 H 3.485140 2.558931 3.040953 4.015171 3.361847 15 H 2.704743 3.361401 4.014701 3.040704 2.555624 16 H 3.368470 4.421480 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945380 2.527469 2.965018 1.800278 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): 4.5446581 3.7471346 2.3767739 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908287407 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529714 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798016 -0.014335579 -0.004449135 2 6 -0.010693794 0.020111441 0.001128623 3 6 0.054243917 -0.005784157 0.004835338 4 6 -0.054413643 -0.005787381 0.004744873 5 6 0.011021701 0.020024772 0.001252564 6 6 -0.020988972 -0.014244030 -0.004524698 7 1 -0.002709962 0.001870074 0.009930589 8 1 -0.002344676 -0.000410868 -0.010217055 9 1 0.002261626 -0.000336772 -0.010233590 10 1 0.002780199 0.001840283 0.009923757 11 1 0.004637009 0.010856746 -0.005524897 12 1 -0.004628383 0.010878937 -0.005497775 13 1 -0.005443839 -0.010748533 -0.005561878 14 1 -0.005063366 -0.001571383 0.009875841 15 1 0.005031742 -0.001621183 0.009876794 16 1 0.005512425 -0.010742369 -0.005559349 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413643 RMS 0.014263065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286272 Magnitude of corrector gradient = 0.0088818895 Magnitude of analytic gradient = 0.0988174160 Magnitude of difference = 0.1041315158 Angle between gradients (degrees)= 124.7122 Pt 77 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493683 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 -1.070030 1.207875 0.187337 2 6 0 -1.390586 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060243 -1.204484 0.185957 5 6 0 1.390076 -0.002971 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100266 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000988 -1.468345 10 1 0 1.099728 1.280971 1.260003 11 1 0 1.284350 2.124974 -0.330668 12 1 0 -1.284784 2.124435 -0.331241 13 1 0 -1.266440 -2.123934 -0.331608 14 1 0 -1.094630 -1.282087 1.257639 15 1 0 1.095319 -1.279685 1.258189 16 1 0 1.267055 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218314 2.792665 2.119892 0.000000 5 C 2.805401 2.780662 2.792165 1.379419 0.000000 6 C 2.139939 2.805704 3.218360 2.412430 1.385851 7 H 1.075742 2.123383 2.709347 3.464475 3.260052 8 H 2.108312 1.076714 2.106909 3.327938 3.139968 9 H 3.338600 3.141014 3.327798 2.107117 1.076694 10 H 2.421530 3.259441 3.463827 2.707881 2.123265 11 H 2.579246 3.419106 4.104918 3.376747 2.131899 12 H 1.074767 2.131622 3.376938 4.104674 3.418525 13 H 3.377696 2.125566 1.074427 2.554744 3.400161 14 H 2.710362 2.118513 1.075446 2.407905 3.252303 15 H 3.467480 3.252064 2.408331 1.075438 2.118086 16 H 4.102511 3.400880 2.554113 1.074406 2.125901 6 7 8 9 10 6 C 0.000000 7 H 2.422049 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024128 3.129971 0.000000 10 H 1.075734 2.199994 4.022905 3.050216 0.000000 11 H 1.074762 2.988003 3.732296 2.427511 1.810155 12 H 2.579401 1.810173 2.426220 3.732552 2.988208 13 H 4.102310 3.762890 2.426470 3.717039 4.441323 14 H 3.468617 2.563764 3.048057 4.018218 3.374089 15 H 2.708496 3.373594 4.017863 3.047901 2.560660 16 H 3.377524 4.441933 3.717876 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569134 0.000000 13 H 4.955779 4.248408 0.000000 14 H 4.448632 3.763654 1.806635 0.000000 15 H 3.761902 4.447383 2.969531 2.189950 0.000000 16 H 4.248957 4.955869 2.533496 2.967615 1.806785 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): 4.5343550 3.7721124 2.3855767 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9202151793 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429743 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031892029 -0.006065975 -0.001395206 2 6 -0.008090861 0.009382046 0.000174335 3 6 0.034652113 -0.003161947 0.002504157 4 6 -0.034787392 -0.003174305 0.002427171 5 6 0.008355640 0.009325874 0.000286498 6 6 -0.032043061 -0.005998281 -0.001449934 7 1 -0.002575504 0.001343601 0.005703975 8 1 -0.001699775 -0.000351587 -0.006397607 9 1 0.001634063 -0.000298365 -0.006407650 10 1 0.002632103 0.001329247 0.005697323 11 1 0.003057545 0.006540479 -0.003172521 12 1 -0.003052697 0.006557111 -0.003147539 13 1 -0.003513554 -0.006717832 -0.003384157 14 1 -0.002875669 -0.000977519 0.005976335 15 1 0.002852840 -0.001020991 0.005974465 16 1 0.003562180 -0.006711557 -0.003389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787392 RMS 0.010603169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283474 Magnitude of corrector gradient = 0.0357349755 Magnitude of analytic gradient = 0.0734609108 Magnitude of difference = 0.0782368543 Angle between gradients (degrees)= 83.9595 Pt 77 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672256 at pt -1 Maximum DWI gradient std dev = 1.746582508 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388018 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096268 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280207 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098946 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233064 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447538 3.238613 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323716 2.106163 1.072607 10 H 2.427256 3.237868 3.446727 2.701638 2.115693 11 H 2.599322 3.409624 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099448 3.408935 13 H 3.368628 2.124465 1.069344 2.547748 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483912 3.252993 2.408127 1.071372 2.116479 16 H 4.109694 3.395816 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126073 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968883 3.723104 2.421048 1.808107 12 H 2.599524 1.808166 2.419531 3.723547 2.968966 13 H 4.109522 3.752119 2.422409 3.710580 4.420769 14 H 3.485140 2.558931 3.040953 4.015171 3.361847 15 H 2.704743 3.361401 4.014701 3.040704 2.555624 16 H 3.368470 4.421480 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945380 2.527469 2.965018 1.800278 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): 4.5446581 3.7471346 2.3767739 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908287081 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529714 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798016 -0.014335579 -0.004449135 2 6 -0.010693794 0.020111441 0.001128623 3 6 0.054243917 -0.005784157 0.004835338 4 6 -0.054413643 -0.005787380 0.004744873 5 6 0.011021700 0.020024772 0.001252564 6 6 -0.020988972 -0.014244030 -0.004524698 7 1 -0.002709962 0.001870074 0.009930589 8 1 -0.002344676 -0.000410868 -0.010217055 9 1 0.002261626 -0.000336772 -0.010233590 10 1 0.002780199 0.001840283 0.009923757 11 1 0.004637009 0.010856746 -0.005524897 12 1 -0.004628383 0.010878937 -0.005497775 13 1 -0.005443839 -0.010748533 -0.005561878 14 1 -0.005063366 -0.001571383 0.009875841 15 1 0.005031742 -0.001621183 0.009876794 16 1 0.005512425 -0.010742369 -0.005559349 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413643 RMS 0.014263065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286272 Magnitude of corrector gradient = 0.0088818898 Magnitude of analytic gradient = 0.0988174157 Magnitude of difference = 0.1041315158 Angle between gradients (degrees)= 124.7122 Pt 77 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493683 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 -1.070030 1.207875 0.187337 2 6 0 -1.390586 -0.003274 -0.405232 3 6 0 -1.059649 -1.205126 0.185522 4 6 0 1.060243 -1.204484 0.185957 5 6 0 1.390076 -0.002971 -0.405964 6 6 0 1.069908 1.207927 0.187166 7 1 0 -1.100266 1.281669 1.260119 8 1 0 -1.564927 -0.000758 -1.467735 9 1 0 1.565045 -0.000988 -1.468345 10 1 0 1.099728 1.280971 1.260003 11 1 0 1.284350 2.124974 -0.330668 12 1 0 -1.284784 2.124435 -0.331241 13 1 0 -1.266440 -2.123934 -0.331608 14 1 0 -1.094630 -1.282087 1.257639 15 1 0 1.095319 -1.279685 1.258189 16 1 0 1.267055 -2.123948 -0.329954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385920 0.000000 3 C 2.413024 1.379478 0.000000 4 C 3.218314 2.792665 2.119892 0.000000 5 C 2.805401 2.780662 2.792165 1.379419 0.000000 6 C 2.139939 2.805704 3.218360 2.412430 1.385851 7 H 1.075742 2.123383 2.709347 3.464475 3.260052 8 H 2.108312 1.076714 2.106909 3.327938 3.139968 9 H 3.338600 3.141014 3.327798 2.107117 1.076694 10 H 2.421530 3.259441 3.463827 2.707881 2.123265 11 H 2.579246 3.419106 4.104918 3.376747 2.131899 12 H 1.074767 2.131622 3.376938 4.104674 3.418525 13 H 3.377696 2.125566 1.074427 2.554744 3.400161 14 H 2.710362 2.118513 1.075446 2.407905 3.252303 15 H 3.467480 3.252064 2.408331 1.075438 2.118086 16 H 4.102511 3.400880 2.554113 1.074406 2.125901 6 7 8 9 10 6 C 0.000000 7 H 2.422049 0.000000 8 H 3.337959 3.049871 0.000000 9 H 2.108874 4.024128 3.129971 0.000000 10 H 1.075734 2.199994 4.022905 3.050216 0.000000 11 H 1.074762 2.988003 3.732296 2.427511 1.810155 12 H 2.579401 1.810173 2.426220 3.732552 2.988208 13 H 4.102310 3.762890 2.426470 3.717039 4.441323 14 H 3.468617 2.563764 3.048057 4.018218 3.374089 15 H 2.708496 3.373594 4.017863 3.047901 2.560660 16 H 3.377524 4.441933 3.717876 2.427281 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.569134 0.000000 13 H 4.955779 4.248408 0.000000 14 H 4.448632 3.763654 1.806635 0.000000 15 H 3.761902 4.447383 2.969531 2.189950 0.000000 16 H 4.248957 4.955869 2.533496 2.967615 1.806785 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): 4.5343550 3.7721124 2.3855767 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9202152044 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= 40 RedAO= T EigKep= 1.83D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 0.000042 0.000182 Rot= 1.000000 0.000008 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192253. 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) = -230.042429743 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.031892030 -0.006065975 -0.001395206 2 6 -0.008090861 0.009382047 0.000174335 3 6 0.034652113 -0.003161947 0.002504158 4 6 -0.034787392 -0.003174305 0.002427171 5 6 0.008355640 0.009325874 0.000286498 6 6 -0.032043061 -0.005998281 -0.001449934 7 1 -0.002575504 0.001343601 0.005703975 8 1 -0.001699775 -0.000351587 -0.006397607 9 1 0.001634063 -0.000298365 -0.006407650 10 1 0.002632103 0.001329247 0.005697323 11 1 0.003057545 0.006540479 -0.003172521 12 1 -0.003052697 0.006557111 -0.003147539 13 1 -0.003513554 -0.006717832 -0.003384157 14 1 -0.002875669 -0.000977519 0.005976335 15 1 0.002852840 -0.001020991 0.005974465 16 1 0.003562180 -0.006711557 -0.003389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.034787392 RMS 0.010603169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0023283474 Magnitude of corrector gradient = 0.0357349754 Magnitude of analytic gradient = 0.0734609110 Magnitude of difference = 0.0782368544 Angle between gradients (degrees)= 83.9595 Pt 77 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002672256 at pt -1 Maximum DWI gradient std dev = 1.746582507 at pt 5 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 -1.096345 1.205357 0.186542 2 6 0 -1.388018 0.000358 -0.405059 3 6 0 -1.057190 -1.206156 0.186533 4 6 0 1.057824 -1.205505 0.186993 5 6 0 1.387423 0.000668 -0.405838 6 6 0 1.096268 1.205395 0.186385 7 1 0 -1.083060 1.277000 1.254373 8 1 0 -1.562857 0.001057 -1.463346 9 1 0 1.563216 0.000695 -1.463942 10 1 0 1.082310 1.276270 1.254253 11 1 0 1.280207 2.121849 -0.331649 12 1 0 -1.280627 2.121267 -0.332335 13 1 0 -1.263470 -2.119145 -0.330572 14 1 0 -1.098946 -1.281881 1.254420 15 1 0 1.099683 -1.279295 1.255000 16 1 0 1.263998 -2.119210 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373713 0.000000 3 C 2.411831 1.383873 0.000000 4 C 3.233064 2.790479 2.115014 0.000000 5 C 2.823348 2.775441 2.789886 1.383813 0.000000 6 C 2.192612 2.823755 3.233104 2.411207 1.373633 7 H 1.070314 2.115781 2.703149 3.447538 3.238613 8 H 2.095257 1.072632 2.105982 3.323759 3.134083 9 H 3.353889 3.135444 3.323716 2.106163 1.072607 10 H 2.427256 3.237868 3.446727 2.701638 2.115693 11 H 2.599322 3.409624 4.099702 3.374867 2.125184 12 H 1.068684 2.124871 3.375040 4.099448 3.408935 13 H 3.368628 2.124465 1.069344 2.547748 3.395071 14 H 2.706793 2.116973 1.071383 2.407673 3.253217 15 H 3.483912 3.252993 2.408127 1.071372 2.116479 16 H 4.109694 3.395816 2.546996 1.069321 2.124864 6 7 8 9 10 6 C 0.000000 7 H 2.428002 0.000000 8 H 3.353056 3.040433 0.000000 9 H 2.095930 4.002619 3.126073 0.000000 10 H 1.070308 2.165370 4.001052 3.040878 0.000000 11 H 1.068682 2.968883 3.723104 2.421048 1.808107 12 H 2.599524 1.808166 2.419531 3.723547 2.968966 13 H 4.109522 3.752119 2.422409 3.710580 4.420769 14 H 3.485140 2.558931 3.040953 4.015171 3.361847 15 H 2.704743 3.361401 4.014701 3.040704 2.555624 16 H 3.368470 4.421480 3.711299 2.423218 3.750796 11 12 13 14 15 11 H 0.000000 12 H 2.560834 0.000000 13 H 4.945333 4.240447 0.000000 14 H 4.445375 3.759285 1.800077 0.000000 15 H 3.757369 4.444023 2.967133 2.198630 0.000000 16 H 4.241091 4.945380 2.527469 2.965018 1.800278 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): 4.5446581 3.7471346 2.3767739 Standard basis: STO-3G (5D, 7F) 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9908287030 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= 40 RedAO= T EigKep= 1.81D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\joc12\CompActual\IRC100StepsChair.chk" B after Tr= 0.000000 -0.000042 -0.000182 Rot= 1.000000 -0.000008 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192267. 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) = -230.039529714 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 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 0.020798016 -0.014335579 -0.004449135 2 6 -0.010693794 0.020111441 0.001128623 3 6 0.054243917 -0.005784157 0.004835338 4 6 -0.054413643 -0.005787380 0.004744873 5 6 0.011021700 0.020024772 0.001252564 6 6 -0.020988972 -0.014244030 -0.004524698 7 1 -0.002709962 0.001870074 0.009930589 8 1 -0.002344676 -0.000410868 -0.010217055 9 1 0.002261626 -0.000336772 -0.010233590 10 1 0.002780199 0.001840283 0.009923757 11 1 0.004637009 0.010856746 -0.005524897 12 1 -0.004628383 0.010878937 -0.005497775 13 1 -0.005443839 -0.010748533 -0.005561878 14 1 -0.005063366 -0.001571383 0.009875841 15 1 0.005031742 -0.001621183 0.009876794 16 1 0.005512425 -0.010742369 -0.005559349 ------------------------------------------------------------------- Cartesian Forces: Max 0.054413643 RMS 0.014263065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0059286272 Magnitude of corrector gradient = 0.0088818899 Magnitude of analytic gradient = 0.0988174157 Magnitude of difference = 0.1041315158 Angle between gradients (degrees)= 124.7122 Pt 77 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002405936 at pt -1 Maximum DWI gradient std dev = 1.648493683 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Nov 06 15:14:16 2014. Job cpu time: 0 days 0 hours 19 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1