Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g* geom=connectivity gen chk ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=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 0.17844 1.20625 1.07037 C -0.4141 0.00002 1.38972 C 0.17844 -1.20627 1.06997 C 0.17844 -1.20627 -1.06997 C -0.4141 0.00002 -1.38972 C 0.17844 1.20625 -1.07037 H -0.34044 2.12383 1.27558 H -1.47559 0.00001 1.56823 H -1.47559 0.00001 -1.56823 H 1.24975 1.28086 -1.09627 H -0.34044 2.12383 -1.27558 H 1.24975 1.28086 1.09627 H -0.3402 -2.12391 1.27558 H 1.24977 -1.28072 1.09605 H 1.24977 -1.28072 -1.09605 H -0.3402 -2.12391 -1.27558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 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 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280859 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280859 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412520 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803236 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803236 3.225102 2.412520 1.381334 7 H 1.073924 2.128149 3.376551 4.106145 3.408787 8 H 2.106824 1.076390 2.106941 3.339311 3.142641 9 H 3.339614 3.142641 3.339311 2.106941 1.076390 10 H 2.418181 3.254093 3.467869 2.708175 2.120157 11 H 2.571904 3.408787 4.106145 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254093 13 H 3.376543 2.128276 1.073931 2.571507 3.408866 14 H 2.708030 2.120148 1.074229 2.417627 3.253897 15 H 3.467872 3.253897 2.417627 1.074229 2.120148 16 H 4.106387 3.408866 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571904 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977417 4.020897 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418181 1.808716 3.048080 4.020897 2.192548 13 H 4.106387 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020726 3.371646 15 H 2.708030 4.443468 4.020726 3.048084 2.561583 16 H 3.376543 4.954969 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977417 0.000000 13 H 4.954969 3.761986 0.000000 14 H 4.443468 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5353507 3.7581611 2.3802138 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307367267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801983 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 8.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 9.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-12 4.28D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52301 -0.50441 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31333 -0.29214 Alpha virt. eigenvalues -- 0.14573 0.17059 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18650 Alpha virt. eigenvalues -- 1.25687 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47406 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86644 1.97376 2.11121 2.63430 Alpha virt. eigenvalues -- 2.69601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342015 0.439445 -0.105893 -0.020033 -0.032947 0.080902 2 C 0.439445 5.282055 0.439021 -0.032997 -0.086024 -0.032947 3 C -0.105893 0.439021 5.342145 0.081426 -0.032997 -0.020033 4 C -0.020033 -0.032997 0.081426 5.342145 0.439021 -0.105893 5 C -0.032947 -0.086024 -0.032997 0.439021 5.282055 0.439445 6 C 0.080902 -0.032947 -0.020033 -0.105893 0.439445 5.342015 7 H 0.392457 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043393 0.407760 -0.043391 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043391 0.407760 -0.043393 10 H -0.016245 -0.000079 0.000331 0.000917 -0.054296 0.395245 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392457 12 H 0.395245 -0.054296 0.000917 0.000331 -0.000079 -0.016245 13 H 0.003247 -0.044219 0.392443 -0.009521 0.000419 0.000121 14 H 0.000921 -0.054301 0.395222 -0.016294 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016294 0.395222 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009521 0.392443 -0.044219 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043393 0.000471 -0.016245 -0.009485 0.395245 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043391 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043391 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043393 0.395245 0.392457 -0.016245 7 H 0.468328 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469519 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469519 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477296 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468328 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477296 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000921 0.000332 0.000121 2 C -0.044219 -0.054301 -0.000075 0.000419 3 C 0.392443 0.395222 -0.016294 -0.009521 4 C -0.009521 -0.016294 0.395222 0.392443 5 C 0.000419 -0.000075 -0.054301 -0.044219 6 C 0.000121 0.000332 0.000921 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468348 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477356 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477356 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468348 Mulliken charges: 1 1 C -0.427160 2 C -0.219642 3 C -0.427215 4 C -0.427215 5 C -0.219642 6 C -0.427160 7 H 0.214941 8 H 0.208834 9 H 0.208834 10 H 0.217644 11 H 0.214941 12 H 0.217644 13 H 0.214944 14 H 0.217654 15 H 0.217654 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010808 3 C 0.005383 4 C 0.005383 5 C -0.010808 6 C 0.005425 APT charges: 1 1 C -0.985661 2 C -0.351011 3 C -0.985809 4 C -0.985809 5 C -0.351011 6 C -0.985661 7 H 0.528584 8 H 0.444172 9 H 0.444172 10 H 0.410581 11 H 0.528584 12 H 0.410581 13 H 0.528664 14 H 0.410480 15 H 0.410480 16 H 0.528664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046496 2 C 0.093160 3 C -0.046665 4 C -0.046665 5 C 0.093160 6 C -0.046496 Electronic spatial extent (au): = 587.8020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1393 YY= -35.7165 ZZ= -44.8226 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7535 YY= 3.1763 ZZ= -5.9298 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4136 YYY= 0.0035 ZZZ= 0.0000 XYY= -1.4218 XXY= 0.0021 XXZ= 0.0000 XZZ= -2.2587 YZZ= -0.0042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1439 YYYY= -307.7265 ZZZZ= -435.2093 XXXY= 0.0038 XXXZ= 0.0000 YYYX= 0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2212 XXZZ= -75.9829 YYZZ= -116.5108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288307367267D+02 E-N=-9.960076034263D+02 KE= 2.312136437927D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.590 0.014 74.166 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130472 0.000002736 0.000013041 2 6 0.000122603 0.000065540 0.000176560 3 6 -0.000068467 -0.000067900 -0.000167274 4 6 -0.000068467 -0.000067900 0.000167274 5 6 0.000122603 0.000065540 -0.000176560 6 6 -0.000130472 0.000002736 -0.000013041 7 1 0.000026459 0.000001548 0.000066324 8 1 0.000017028 -0.000000126 -0.000106541 9 1 0.000017028 -0.000000126 0.000106541 10 1 0.000010294 -0.000009512 0.000016241 11 1 0.000026459 0.000001548 -0.000066324 12 1 0.000010294 -0.000009512 -0.000016241 13 1 0.000017166 0.000004660 0.000061552 14 1 0.000005388 0.000003054 0.000020774 15 1 0.000005388 0.000003054 -0.000020774 16 1 0.000017166 0.000004660 -0.000061552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176560 RMS 0.000072674 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 0.2906 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185095 1.203079 1.091320 2 6 0 -0.405807 0.006577 1.389717 3 6 0 0.188395 -1.209445 1.049003 4 6 0 0.188395 -1.209445 -1.049003 5 6 0 -0.405807 0.006577 -1.389717 6 6 0 0.185095 1.203079 -1.091320 7 1 0 -0.333865 2.124450 1.276576 8 1 0 -1.467291 0.002838 1.568228 9 1 0 -1.467291 0.002838 -1.568228 10 1 0 1.256492 1.277529 -1.081963 11 1 0 -0.333865 2.124450 -1.276576 12 1 0 1.256492 1.277529 1.081963 13 1 0 -0.330171 -2.123285 1.274605 14 1 0 1.259625 -1.284050 1.110356 15 1 0 1.259625 -1.284050 -1.110356 16 1 0 -0.330171 -2.123285 -1.274605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367414 0.000000 3 C 2.412898 1.395662 0.000000 4 C 3.225100 2.789111 2.098006 0.000000 5 C 2.817148 2.779433 2.789111 1.395662 0.000000 6 C 2.182640 2.817148 3.225100 2.412898 1.367414 7 H 1.073575 2.122113 3.382219 4.098284 3.405830 8 H 2.097236 1.076397 2.116725 3.325782 3.142642 9 H 3.353230 3.142642 3.325782 2.116725 1.076397 10 H 2.424168 3.238480 3.444835 2.706836 2.115010 11 H 2.593294 3.405830 4.098284 3.382219 2.122113 12 H 1.074022 2.115010 2.706836 3.444835 3.238480 13 H 3.371022 2.134311 1.074667 2.550131 3.411838 14 H 2.709390 2.125424 1.075576 2.411624 3.269518 15 H 3.491104 3.269518 2.411624 1.075576 2.125424 16 H 4.114340 3.411838 2.550131 1.074667 2.134311 6 7 8 9 10 6 C 0.000000 7 H 2.593294 0.000000 8 H 3.353230 2.423006 0.000000 9 H 2.097236 3.725426 3.136455 0.000000 10 H 1.074022 2.968032 4.008409 3.046357 0.000000 11 H 1.073575 2.553151 3.725426 2.423006 1.812287 12 H 2.424168 1.812287 3.046357 4.008409 2.163926 13 H 4.114340 4.247737 2.428921 3.727618 4.431303 14 H 3.491104 3.766260 3.049885 4.033233 3.371641 15 H 2.709390 4.455842 4.033233 3.049885 2.561739 16 H 3.371022 4.954976 3.727618 2.428921 3.757679 11 12 13 14 15 11 H 0.000000 12 H 2.968032 0.000000 13 H 4.954976 3.757679 0.000000 14 H 4.455842 2.561739 1.805199 0.000000 15 H 3.766260 3.371641 2.986604 2.220713 0.000000 16 H 4.247737 4.431303 2.549209 2.986604 1.805199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5352680 3.7575742 2.3799437 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8277515520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.015684 -0.000103 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603926094 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 7.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 9.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 4.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378801 -0.001138393 0.011920979 2 6 -0.000445822 0.003608624 0.000079182 3 6 0.001486121 -0.002341215 -0.012843616 4 6 0.001486121 -0.002341215 0.012843616 5 6 -0.000445822 0.003608624 -0.000079183 6 6 -0.000378801 -0.001138393 -0.011920979 7 1 -0.000010024 -0.000066796 0.000185457 8 1 0.000029782 0.000137298 -0.000004181 9 1 0.000029782 0.000137298 0.000004181 10 1 -0.000485377 -0.000196319 0.000656327 11 1 -0.000010024 -0.000066796 -0.000185457 12 1 -0.000485377 -0.000196320 -0.000656327 13 1 0.000138500 0.000135869 0.000011945 14 1 -0.000334379 -0.000139067 0.000703549 15 1 -0.000334379 -0.000139067 -0.000703549 16 1 0.000138500 0.000135869 -0.000011945 ------------------------------------------------------------------- Cartesian Forces: Max 0.012843616 RMS 0.003712884 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 = 0.000005208 at pt 1 Maximum DWI gradient std dev = 0.028654408 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 0.29048 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183821 1.200745 1.111453 2 6 0 -0.406280 0.012747 1.389519 3 6 0 0.190280 -1.213069 1.027050 4 6 0 0.190280 -1.213069 -1.027050 5 6 0 -0.406280 0.012747 -1.389519 6 6 0 0.183821 1.200745 -1.111453 7 1 0 -0.334915 2.125001 1.280121 8 1 0 -1.467440 0.005446 1.569133 9 1 0 -1.467440 0.005446 -1.569133 10 1 0 1.253814 1.274304 -1.068545 11 1 0 -0.334915 2.125001 -1.280121 12 1 0 1.253814 1.274304 1.068545 13 1 0 -0.328148 -2.122404 1.274049 14 1 0 1.259843 -1.287389 1.124160 15 1 0 1.259843 -1.287389 -1.124160 16 1 0 -0.328148 -2.122404 -1.274049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355315 0.000000 3 C 2.415299 1.410636 0.000000 4 C 3.224862 2.774583 2.054100 0.000000 5 C 2.830975 2.779038 2.774583 1.410636 0.000000 6 C 2.222906 2.830975 3.224862 2.415299 1.355315 7 H 1.073212 2.116288 3.388596 4.091647 3.404950 8 H 2.089228 1.076279 2.127597 3.312549 3.143205 9 H 3.367632 3.143205 3.312549 2.127597 1.076279 10 H 2.429545 3.223277 3.421937 2.705523 2.109612 11 H 2.615906 3.404950 4.091647 3.388596 2.116288 12 H 1.073377 2.109612 2.705523 3.421937 3.223277 13 H 3.366285 2.139698 1.075484 2.527986 3.414611 14 H 2.710867 2.129961 1.076531 2.403579 3.284037 15 H 3.513773 3.284037 2.403579 1.076531 2.129961 16 H 4.122627 3.414611 2.527986 1.075484 2.139698 6 7 8 9 10 6 C 0.000000 7 H 2.615906 0.000000 8 H 3.367632 2.420465 0.000000 9 H 2.089228 3.727382 3.138267 0.000000 10 H 1.073377 2.960402 3.996570 3.043980 0.000000 11 H 1.073212 2.560243 3.727382 2.420465 1.814527 12 H 2.429545 1.814527 3.043980 3.996570 2.137090 13 H 4.122627 4.247414 2.431627 3.729533 4.419047 14 H 3.513773 3.769878 3.050819 4.045161 3.371982 15 H 2.710867 4.468582 4.045161 3.050819 2.562304 16 H 3.366285 4.956236 3.729533 2.431627 3.752661 11 12 13 14 15 11 H 0.000000 12 H 2.960402 0.000000 13 H 4.956236 3.752661 0.000000 14 H 4.468582 2.562304 1.800398 0.000000 15 H 3.769878 3.371982 2.995057 2.248320 0.000000 16 H 4.247414 4.419047 2.548097 2.995057 1.800398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5320513 3.7580563 2.3792558 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8106954633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000067 -0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607052771 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-02 7.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 8.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 6.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-12 4.32D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612657 -0.001786823 0.021496930 2 6 -0.000978163 0.005739359 -0.000431825 3 6 0.002391233 -0.003783278 -0.023739036 4 6 0.002391233 -0.003783278 0.023739036 5 6 -0.000978163 0.005739359 0.000431825 6 6 -0.000612657 -0.001786823 -0.021496930 7 1 -0.000065696 -0.000008843 0.000408453 8 1 0.000004754 0.000223712 0.000221377 9 1 0.000004754 0.000223712 -0.000221377 10 1 -0.000577690 -0.000297627 0.001076894 11 1 -0.000065696 -0.000008843 -0.000408453 12 1 -0.000577689 -0.000297627 -0.001076894 13 1 0.000199268 0.000185833 -0.000223529 14 1 -0.000361049 -0.000272333 0.001112635 15 1 -0.000361049 -0.000272333 -0.001112635 16 1 0.000199268 0.000185833 0.000223529 ------------------------------------------------------------------- Cartesian Forces: Max 0.023739036 RMS 0.006729170 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 = 0.000014037 at pt 27 Maximum DWI gradient std dev = 0.018302479 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 0.58089 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182999 1.199038 1.131461 2 6 0 -0.407151 0.018030 1.388973 3 6 0 0.192214 -1.216458 1.004542 4 6 0 0.192214 -1.216458 -1.004542 5 6 0 -0.407151 0.018030 -1.388973 6 6 0 0.182999 1.199038 -1.131461 7 1 0 -0.335671 2.125566 1.285817 8 1 0 -1.467580 0.007566 1.571944 9 1 0 -1.467580 0.007566 -1.571944 10 1 0 1.250762 1.271435 -1.056939 11 1 0 -0.335671 2.125566 -1.285817 12 1 0 1.250762 1.271435 1.056939 13 1 0 -0.326339 -2.121279 1.270926 14 1 0 1.259112 -1.290546 1.136055 15 1 0 1.259112 -1.290546 -1.136055 16 1 0 -0.326339 -2.121279 -1.270926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345128 0.000000 3 C 2.418845 1.425127 0.000000 4 C 3.224471 2.759006 2.009083 0.000000 5 C 2.845285 2.777947 2.759006 1.425127 0.000000 6 C 2.262922 2.845285 3.224471 2.418845 1.345128 7 H 1.072986 2.111270 3.395130 4.085772 3.406072 8 H 2.082796 1.076149 2.138948 3.300217 3.145100 9 H 3.384141 3.145100 3.300217 2.138948 1.076149 10 H 2.436074 3.209702 3.399976 2.704233 2.104744 11 H 2.640210 3.406072 4.085772 3.395130 2.111270 12 H 1.072806 2.104744 2.704233 3.399976 3.209702 13 H 3.362050 2.144087 1.076364 2.503068 3.414416 14 H 2.712207 2.133722 1.077522 2.392887 3.296145 15 H 3.535205 3.296145 2.392887 1.077522 2.133722 16 H 4.129817 3.414416 2.503068 1.076364 2.144087 6 7 8 9 10 6 C 0.000000 7 H 2.640210 0.000000 8 H 3.384141 2.418473 0.000000 9 H 2.082796 3.732820 3.143888 0.000000 10 H 1.072806 2.955473 3.987202 3.041706 0.000000 11 H 1.072986 2.571635 3.732820 2.418473 1.816231 12 H 2.436074 1.816231 3.041706 3.987202 2.113879 13 H 4.129817 4.246882 2.434138 3.730459 4.406440 14 H 3.535205 3.773007 3.051220 4.056254 3.372393 15 H 2.712207 4.480917 4.056254 3.051220 2.563215 16 H 3.362050 4.957088 3.730459 2.434138 3.747472 11 12 13 14 15 11 H 0.000000 12 H 2.955473 0.000000 13 H 4.957088 3.747472 0.000000 14 H 4.480917 2.563215 1.794982 0.000000 15 H 3.773007 3.372393 2.999554 2.272109 0.000000 16 H 4.246882 4.406440 2.541851 2.999554 1.794982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276676 3.7585038 2.3783402 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7918408875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000117 -0.000090 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611678200 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 7.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 1.12D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 8.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 5.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-12 3.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485460 -0.001557970 0.027703665 2 6 -0.001557421 0.006296273 -0.000952738 3 6 0.002914199 -0.004519796 -0.031750043 4 6 0.002914199 -0.004519796 0.031750043 5 6 -0.001557421 0.006296273 0.000952738 6 6 -0.000485460 -0.001557970 -0.027703665 7 1 -0.000032761 0.000033206 0.000895034 8 1 -0.000004526 0.000217510 0.000395679 9 1 -0.000004526 0.000217510 -0.000395679 10 1 -0.000638129 -0.000333634 0.001186516 11 1 -0.000032761 0.000033206 -0.000895034 12 1 -0.000638129 -0.000333634 -0.001186516 13 1 0.000224037 0.000210466 -0.000542270 14 1 -0.000419937 -0.000346054 0.001201290 15 1 -0.000419937 -0.000346054 -0.001201290 16 1 0.000224037 0.000210466 0.000542270 ------------------------------------------------------------------- Cartesian Forces: Max 0.031750043 RMS 0.008791994 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 = 0.000014275 at pt 28 Maximum DWI gradient std dev = 0.011072305 at pt 24 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 0.87130 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182550 1.197999 1.151242 2 6 0 -0.408268 0.022305 1.388139 3 6 0 0.194079 -1.219520 0.981504 4 6 0 0.194079 -1.219520 -0.981504 5 6 0 -0.408268 0.022305 -1.388139 6 6 0 0.182550 1.197999 -1.151242 7 1 0 -0.335824 2.126221 1.295101 8 1 0 -1.467722 0.008962 1.575683 9 1 0 -1.467722 0.008962 -1.575683 10 1 0 1.247491 1.269013 -1.047515 11 1 0 -0.335824 2.126221 -1.295101 12 1 0 1.247491 1.269013 1.047515 13 1 0 -0.324745 -2.120005 1.265282 14 1 0 1.257515 -1.293520 1.145472 15 1 0 1.257515 -1.293520 -1.145472 16 1 0 -0.324745 -2.120005 -1.265282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336953 0.000000 3 C 2.423498 1.438854 0.000000 4 C 3.223839 2.742291 1.963008 0.000000 5 C 2.860031 2.776277 2.742291 1.438854 0.000000 6 C 2.302484 2.860031 3.223839 2.423498 1.336953 7 H 1.072848 2.107218 3.401929 4.081386 3.410497 8 H 2.077825 1.076009 2.150303 3.287850 3.147517 9 H 3.401960 3.147517 3.287850 2.150303 1.076009 10 H 2.444111 3.198161 3.379260 2.703115 2.100439 11 H 2.667378 3.410497 4.081386 3.401929 2.107218 12 H 1.072335 2.100439 2.703115 3.379260 3.198161 13 H 3.358497 2.147454 1.077303 2.475500 3.411320 14 H 2.713530 2.136613 1.078544 2.379160 3.305361 15 H 3.555012 3.305361 2.379160 1.078544 2.136613 16 H 4.135950 3.411320 2.475500 1.077303 2.147454 6 7 8 9 10 6 C 0.000000 7 H 2.667378 0.000000 8 H 3.401960 2.417169 0.000000 9 H 2.077825 3.742377 3.151367 0.000000 10 H 1.072335 2.954580 3.980111 3.039585 0.000000 11 H 1.072848 2.590203 3.742377 2.417169 1.817413 12 H 2.444111 1.817413 3.039585 3.980111 2.095031 13 H 4.135950 4.246344 2.436235 3.729608 4.393905 14 H 3.555012 3.775678 3.050977 4.065472 3.372814 15 H 2.713530 4.493301 4.065472 3.050977 2.564424 16 H 3.358497 4.958439 3.729608 2.436235 3.742298 11 12 13 14 15 11 H 0.000000 12 H 2.954580 0.000000 13 H 4.958439 3.742298 0.000000 14 H 4.493301 2.564424 1.789128 0.000000 15 H 3.775678 3.372814 2.999727 2.290945 0.000000 16 H 4.246344 4.393905 2.530564 2.999727 1.789128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5223669 3.7589768 2.3772134 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7742145231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000145 -0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617241269 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 7.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 5.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-12 3.25D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110668 -0.000907192 0.030982249 2 6 -0.002034029 0.005634253 -0.001583359 3 6 0.003057453 -0.004500762 -0.036548317 4 6 0.003057453 -0.004500762 0.036548317 5 6 -0.002034029 0.005634253 0.001583359 6 6 -0.000110668 -0.000907192 -0.030982249 7 1 0.000034541 0.000074568 0.001523328 8 1 -0.000006398 0.000132609 0.000557276 9 1 -0.000006398 0.000132609 -0.000557276 10 1 -0.000653633 -0.000295457 0.001040899 11 1 0.000034541 0.000074568 -0.001523328 12 1 -0.000653633 -0.000295457 -0.001040899 13 1 0.000211528 0.000230485 -0.000961622 14 1 -0.000498794 -0.000368505 0.000999582 15 1 -0.000498794 -0.000368505 -0.000999582 16 1 0.000211528 0.000230485 0.000961622 ------------------------------------------------------------------- Cartesian Forces: Max 0.036548317 RMS 0.009939752 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 = 0.000011912 at pt 33 Maximum DWI gradient std dev = 0.007724333 at pt 24 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 1.16170 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182433 1.197522 1.170824 2 6 0 -0.409549 0.025569 1.386967 3 6 0 0.195809 -1.222143 0.958166 4 6 0 0.195809 -1.222143 -0.958166 5 6 0 -0.409549 0.025569 -1.386967 6 6 0 0.182433 1.197522 -1.170824 7 1 0 -0.335347 2.126944 1.308538 8 1 0 -1.467809 0.009451 1.580209 9 1 0 -1.467809 0.009451 -1.580209 10 1 0 1.244169 1.267226 -1.040535 11 1 0 -0.335347 2.126944 -1.308538 12 1 0 1.244169 1.267226 1.040535 13 1 0 -0.323450 -2.118637 1.256868 14 1 0 1.255199 -1.296280 1.151974 15 1 0 1.255199 -1.296280 -1.151974 16 1 0 -0.323450 -2.118637 -1.256868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330652 0.000000 3 C 2.429029 1.451589 0.000000 4 C 3.222973 2.724498 1.916333 0.000000 5 C 2.875102 2.773934 2.724498 1.451589 0.000000 6 C 2.341648 2.875102 3.222973 2.429029 1.330652 7 H 1.072793 2.104147 3.408998 4.078781 3.418630 8 H 2.074225 1.075880 2.161339 3.275332 3.150287 9 H 3.420964 3.150287 3.275332 2.161339 1.075880 10 H 2.454028 3.188928 3.360182 2.702369 2.096786 11 H 2.697991 3.418630 4.078781 3.408998 2.104147 12 H 1.071969 2.096786 2.702369 3.360182 3.188928 13 H 3.355627 2.149873 1.078218 2.445344 3.405128 14 H 2.714817 2.138666 1.079521 2.362307 3.311328 15 H 3.572851 3.311328 2.362307 1.079521 2.138666 16 H 4.140835 3.405128 2.445344 1.078218 2.149873 6 7 8 9 10 6 C 0.000000 7 H 2.697991 0.000000 8 H 3.420964 2.416620 0.000000 9 H 2.074225 3.756476 3.160418 0.000000 10 H 1.071969 2.958400 3.975566 3.037775 0.000000 11 H 1.072793 2.617076 3.756476 2.416620 1.818189 12 H 2.454028 1.818189 3.037775 3.975566 2.081070 13 H 4.140835 4.245911 2.437799 3.726570 4.381730 14 H 3.572851 3.777937 3.050097 4.072411 3.373245 15 H 2.714817 4.505820 4.072411 3.050097 2.565951 16 H 3.355627 4.960484 3.726570 2.437799 3.737418 11 12 13 14 15 11 H 0.000000 12 H 2.958400 0.000000 13 H 4.960484 3.737418 0.000000 14 H 4.505820 2.565951 1.783089 0.000000 15 H 3.777937 3.373245 2.995150 2.303947 0.000000 16 H 4.245911 4.381730 2.513736 2.995150 1.783089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5167118 3.7592157 2.3759098 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7632409664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000161 -0.000079 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623268029 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-12 3.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299028 -0.000241277 0.032121635 2 6 -0.002287033 0.004374894 -0.002246604 3 6 0.002880323 -0.003902684 -0.038450669 4 6 0.002880323 -0.003902684 0.038450669 5 6 -0.002287033 0.004374894 0.002246604 6 6 0.000299028 -0.000241277 -0.032121635 7 1 0.000116699 0.000094648 0.002193086 8 1 0.000005165 -0.000000743 0.000677799 9 1 0.000005165 -0.000000743 -0.000677799 10 1 -0.000628115 -0.000203008 0.000747760 11 1 0.000116699 0.000094648 -0.002193086 12 1 -0.000628115 -0.000203008 -0.000747760 13 1 0.000170267 0.000235483 -0.001380358 14 1 -0.000556334 -0.000357314 0.000631890 15 1 -0.000556334 -0.000357314 -0.000631890 16 1 0.000170267 0.000235483 0.001380358 ------------------------------------------------------------------- Cartesian Forces: Max 0.038450669 RMS 0.010353056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009498 at pt 45 Maximum DWI gradient std dev = 0.005979937 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 1.45210 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182585 1.197446 1.190291 2 6 0 -0.410905 0.027910 1.385427 3 6 0 0.197351 -1.224242 0.934832 4 6 0 0.197351 -1.224242 -0.934832 5 6 0 -0.410905 0.027910 -1.385427 6 6 0 0.182585 1.197446 -1.190291 7 1 0 -0.334263 2.127624 1.326483 8 1 0 -1.467765 0.008915 1.585365 9 1 0 -1.467765 0.008915 -1.585365 10 1 0 1.240911 1.266223 -1.036075 11 1 0 -0.334263 2.127624 -1.326483 12 1 0 1.240911 1.266223 1.036075 13 1 0 -0.322507 -2.117213 1.245823 14 1 0 1.252354 -1.298818 1.155456 15 1 0 1.252354 -1.298818 -1.155456 16 1 0 -0.322507 -2.117213 -1.245823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325942 0.000000 3 C 2.435170 1.463180 0.000000 4 C 3.221947 2.705820 1.869664 0.000000 5 C 2.890393 2.770855 2.705820 1.463180 0.000000 6 C 2.380582 2.890393 3.221947 2.435170 1.325942 7 H 1.072806 2.101939 3.416286 4.078133 3.430617 8 H 2.071797 1.075774 2.171746 3.262619 3.153240 9 H 3.441007 3.153240 3.262619 2.171746 1.075774 10 H 2.466068 3.182073 3.343039 2.702163 2.093791 11 H 2.732493 3.430617 4.078133 3.416286 2.101939 12 H 1.071712 2.093791 2.702163 3.343039 3.182073 13 H 3.353382 2.151478 1.079058 2.413070 3.396004 14 H 2.716055 2.139982 1.080401 2.342626 3.314019 15 H 3.588631 3.314019 2.342626 1.080401 2.139982 16 H 4.144483 3.396004 2.413070 1.079058 2.151478 6 7 8 9 10 6 C 0.000000 7 H 2.732493 0.000000 8 H 3.441007 2.416769 0.000000 9 H 2.071797 3.775263 3.170730 0.000000 10 H 1.071712 2.967300 3.973625 3.036357 0.000000 11 H 1.072806 2.652967 3.775263 2.416769 1.818659 12 H 2.466068 1.818659 3.036357 3.973625 2.072150 13 H 4.144483 4.245620 2.438714 3.721245 4.370238 14 H 3.588631 3.779829 3.048611 4.076924 3.373778 15 H 2.716055 4.518615 4.076924 3.048611 2.567843 16 H 3.353382 4.963421 3.721245 2.438714 3.733083 11 12 13 14 15 11 H 0.000000 12 H 2.967300 0.000000 13 H 4.963421 3.733083 0.000000 14 H 4.518615 2.567843 1.777111 0.000000 15 H 3.779829 3.373778 2.985983 2.310912 0.000000 16 H 4.245620 4.370238 2.491645 2.985983 1.777111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113635 3.7587283 2.3743872 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7637014080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000164 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629403017 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.90D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626453 0.000208927 0.031872194 2 6 -0.002302183 0.003005919 -0.002851376 3 6 0.002490230 -0.002970936 -0.037930042 4 6 0.002490231 -0.002970936 0.037930042 5 6 -0.002302183 0.003005919 0.002851376 6 6 0.000626452 0.000208927 -0.031872194 7 1 0.000194291 0.000080600 0.002816651 8 1 0.000029798 -0.000149642 0.000748156 9 1 0.000029798 -0.000149642 -0.000748156 10 1 -0.000576686 -0.000080292 0.000402144 11 1 0.000194291 0.000080600 -0.002816651 12 1 -0.000576686 -0.000080292 -0.000402144 13 1 0.000115041 0.000231671 -0.001701765 14 1 -0.000576944 -0.000326246 0.000226773 15 1 -0.000576944 -0.000326246 -0.000226773 16 1 0.000115041 0.000231671 0.001701765 ------------------------------------------------------------------- Cartesian Forces: Max 0.037930042 RMS 0.010216347 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= -0.0018416409 Current lowest Hessian eigenvalue = 0.0005945080 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007338 at pt 33 Maximum DWI gradient std dev = 0.004777210 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 1.74250 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182943 1.197597 1.209810 2 6 0 -0.412256 0.029461 1.383514 3 6 0 0.198670 -1.225769 0.911857 4 6 0 0.198670 -1.225769 -0.911857 5 6 0 -0.412256 0.029461 -1.383514 6 6 0 0.182943 1.197597 -1.209810 7 1 0 -0.332638 2.128080 1.349166 8 1 0 -1.467514 0.007310 1.591008 9 1 0 -1.467514 0.007310 -1.591008 10 1 0 1.237772 1.266116 -1.034094 11 1 0 -0.332638 2.128080 -1.349166 12 1 0 1.237772 1.266116 1.034094 13 1 0 -0.321940 -2.115724 1.232634 14 1 0 1.249167 -1.301128 1.156142 15 1 0 1.249167 -1.301128 -1.156142 16 1 0 -0.321940 -2.115724 -1.232634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322488 0.000000 3 C 2.441664 1.473530 0.000000 4 C 3.220934 2.686552 1.823715 0.000000 5 C 2.905879 2.767028 2.686552 1.473530 0.000000 6 C 2.419621 2.905879 3.220934 2.441664 1.322488 7 H 1.072867 2.100410 3.423715 4.079561 3.446459 8 H 2.070290 1.075692 2.181260 3.249767 3.156238 9 H 3.461990 3.156238 3.249767 2.181260 1.075692 10 H 2.480417 3.177537 3.328055 2.702622 2.091412 11 H 2.771278 3.446459 4.079561 3.423715 2.100410 12 H 1.071557 2.091412 2.702622 3.328055 3.177537 13 H 3.351644 2.152380 1.079793 2.379474 3.384406 14 H 2.717230 2.140676 1.081156 2.320743 3.313706 15 H 3.602526 3.313706 2.320743 1.081156 2.140676 16 H 4.147111 3.384406 2.379474 1.079793 2.152380 6 7 8 9 10 6 C 0.000000 7 H 2.771278 0.000000 8 H 3.461990 2.417456 0.000000 9 H 2.070290 3.798714 3.182016 0.000000 10 H 1.071557 2.981459 3.974208 3.035345 0.000000 11 H 1.072867 2.698332 3.798714 2.417456 1.818912 12 H 2.480417 1.818912 3.035345 3.974208 2.068189 13 H 4.147111 4.245417 2.438861 3.713834 4.359771 14 H 3.602526 3.781380 3.046551 4.079118 3.374613 15 H 2.717230 4.531904 4.079118 3.046551 2.570170 16 H 3.351644 4.967461 3.713834 2.438861 3.729472 11 12 13 14 15 11 H 0.000000 12 H 2.981459 0.000000 13 H 4.967461 3.729472 0.000000 14 H 4.531904 2.570170 1.771382 0.000000 15 H 3.781380 3.374613 2.972910 2.312285 0.000000 16 H 4.245417 4.359771 2.465268 2.972910 1.771382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069602 3.7567340 2.3724814 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7768548609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000158 -0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635385069 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 8.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 6.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-12 2.55D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836854 0.000385132 0.030785546 2 6 -0.002128930 0.001796076 -0.003305307 3 6 0.001991043 -0.001916951 -0.035423410 4 6 0.001991043 -0.001916951 0.035423410 5 6 -0.002128930 0.001796076 0.003305307 6 6 0.000836854 0.000385132 -0.030785546 7 1 0.000255181 0.000026966 0.003333026 8 1 0.000062683 -0.000287440 0.000770634 9 1 0.000062683 -0.000287440 -0.000770634 10 1 -0.000513862 0.000051295 0.000065181 11 1 0.000255181 0.000026966 -0.003333026 12 1 -0.000513862 0.000051295 -0.000065181 13 1 0.000058001 0.000227676 -0.001861871 14 1 -0.000560971 -0.000282753 -0.000119549 15 1 -0.000560971 -0.000282753 0.000119549 16 1 0.000058001 0.000227675 0.001861871 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423410 RMS 0.009673408 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 = 0.000005787 at pt 33 Maximum DWI gradient std dev = 0.003966832 at pt 47 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 2.03290 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183457 1.197814 1.229642 2 6 0 -0.413544 0.030362 1.381255 3 6 0 0.199746 -1.226699 0.889661 4 6 0 0.199746 -1.226699 -0.889661 5 6 0 -0.413544 0.030362 -1.381255 6 6 0 0.183457 1.197814 -1.229642 7 1 0 -0.330560 2.128070 1.376800 8 1 0 -1.466999 0.004645 1.597028 9 1 0 -1.466999 0.004645 -1.597028 10 1 0 1.234766 1.266991 -1.034533 11 1 0 -0.330560 2.128070 -1.376800 12 1 0 1.234766 1.266991 1.034533 13 1 0 -0.321749 -2.114108 1.218051 14 1 0 1.245805 -1.303188 1.154512 15 1 0 1.245805 -1.303188 -1.154512 16 1 0 -0.321749 -2.114108 -1.218051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319978 0.000000 3 C 2.448288 1.482562 0.000000 4 C 3.220244 2.667092 1.779321 0.000000 5 C 2.921667 2.762509 2.667092 1.482562 0.000000 6 C 2.459284 2.921667 3.220244 2.448288 1.319978 7 H 1.072961 2.099353 3.431181 4.083202 3.466140 8 H 2.069451 1.075633 2.189661 3.236953 3.159208 9 H 3.483923 3.159208 3.236953 2.189661 1.075633 10 H 2.497303 3.175249 3.315460 2.703838 2.089592 11 H 2.814805 3.466140 4.083202 3.431181 2.099353 12 H 1.071496 2.089592 2.703838 3.315460 3.175249 13 H 3.350253 2.152629 1.080413 2.345613 3.370989 14 H 2.718316 2.140843 1.081774 2.297549 3.310877 15 H 3.614939 3.310877 2.297549 1.081774 2.140843 16 H 4.149128 3.370989 2.345613 1.080413 2.152629 6 7 8 9 10 6 C 0.000000 7 H 2.814805 0.000000 8 H 3.483923 2.418456 0.000000 9 H 2.069451 3.826758 3.194055 0.000000 10 H 1.071496 3.001037 3.977205 3.034708 0.000000 11 H 1.072961 2.753599 3.826758 2.418456 1.819024 12 H 2.497303 1.819024 3.034708 3.977205 2.069065 13 H 4.149128 4.245156 2.438100 3.704778 4.350712 14 H 3.614939 3.782575 3.043937 4.079301 3.376071 15 H 2.718316 4.545987 4.079301 3.043937 2.573002 16 H 3.350253 4.972866 3.704778 2.438100 3.726693 11 12 13 14 15 11 H 0.000000 12 H 3.001037 0.000000 13 H 4.972866 3.726693 0.000000 14 H 4.545987 2.573002 1.766027 0.000000 15 H 3.782575 3.376071 2.957003 2.309023 0.000000 16 H 4.245156 4.350712 2.436102 2.957003 1.766027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040567 3.7521016 2.3698721 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7981276021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000146 -0.000091 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641017543 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.59D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940079 0.000328367 0.029211909 2 6 -0.001840183 0.000855203 -0.003523274 3 6 0.001465868 -0.000897438 -0.031304255 4 6 0.001465868 -0.000897438 0.031304254 5 6 -0.001840183 0.000855203 0.003523274 6 6 0.000940079 0.000328367 -0.029211909 7 1 0.000294467 -0.000063959 0.003704886 8 1 0.000096650 -0.000395897 0.000752440 9 1 0.000096650 -0.000395897 -0.000752440 10 1 -0.000448923 0.000175361 -0.000233668 11 1 0.000294467 -0.000063959 -0.003704886 12 1 -0.000448923 0.000175361 0.000233668 13 1 0.000007088 0.000227875 -0.001836786 14 1 -0.000515047 -0.000229513 -0.000352440 15 1 -0.000515047 -0.000229513 0.000352440 16 1 0.000007088 0.000227875 0.001836786 ------------------------------------------------------------------- Cartesian Forces: Max 0.031304255 RMS 0.008832876 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 = 0.000004720 at pt 33 Maximum DWI gradient std dev = 0.003548781 at pt 71 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 = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 2.32329 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184093 1.197965 1.250135 2 6 0 -0.414737 0.030745 1.378726 3 6 0 0.200572 -1.227028 0.868771 4 6 0 0.200572 -1.227028 -0.868771 5 6 0 -0.414737 0.030745 -1.378726 6 6 0 0.184093 1.197965 -1.250135 7 1 0 -0.328122 2.127305 1.409650 8 1 0 -1.466191 0.000972 1.603343 9 1 0 -1.466191 0.000972 -1.603343 10 1 0 1.231881 1.268919 -1.037414 11 1 0 -0.328122 2.127305 -1.409650 12 1 0 1.231881 1.268919 1.037414 13 1 0 -0.321920 -2.112281 1.203009 14 1 0 1.242410 -1.304937 1.151221 15 1 0 1.242410 -1.304937 -1.151221 16 1 0 -0.321920 -2.112281 -1.203009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318156 0.000000 3 C 2.454853 1.490186 0.000000 4 C 3.220346 2.647988 1.737542 0.000000 5 C 2.938011 2.757451 2.647988 1.490186 0.000000 6 C 2.500271 2.938011 3.220346 2.454853 1.318156 7 H 1.073072 2.098576 3.438549 4.089288 3.489714 8 H 2.069054 1.075590 2.196743 3.224505 3.162147 9 H 3.506931 3.162147 3.224505 2.196743 1.075590 10 H 2.517097 3.175241 3.305585 2.705881 2.088281 11 H 2.863651 3.489714 4.089288 3.438549 2.098576 12 H 1.071515 2.088281 2.705881 3.305585 3.175241 13 H 3.349029 2.152220 1.080918 2.312778 3.356565 14 H 2.719253 2.140548 1.082254 2.274173 3.306178 15 H 3.626439 3.306178 2.274173 1.082254 2.140548 16 H 4.151107 3.356565 2.312778 1.080918 2.152220 6 7 8 9 10 6 C 0.000000 7 H 2.863651 0.000000 8 H 3.506931 2.419506 0.000000 9 H 2.069054 3.859355 3.206686 0.000000 10 H 1.071515 3.026311 3.982571 3.034395 0.000000 11 H 1.073072 2.819301 3.859355 2.419506 1.819065 12 H 2.517097 1.819065 3.034395 3.982571 2.074828 13 H 4.151107 4.244623 2.436280 3.694699 4.343535 14 H 3.626439 3.783338 3.040778 4.077933 3.378604 15 H 2.719253 4.561241 4.077933 3.040778 2.576392 16 H 3.349029 4.979971 3.694699 2.436280 3.724812 11 12 13 14 15 11 H 0.000000 12 H 3.026311 0.000000 13 H 4.979971 3.724812 0.000000 14 H 4.561241 2.576392 1.761140 0.000000 15 H 3.783338 3.378604 2.939613 2.302441 0.000000 16 H 4.244623 4.343535 2.406017 2.939613 1.761140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5031090 3.7432760 2.3660520 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8151294663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000131 -0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646153663 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959687 0.000117396 0.027350735 2 6 -0.001507889 0.000209680 -0.003431680 3 6 0.000976388 -0.000021702 -0.025952551 4 6 0.000976388 -0.000021702 0.025952551 5 6 -0.001507889 0.000209680 0.003431680 6 6 0.000959687 0.000117396 -0.027350735 7 1 0.000312660 -0.000183821 0.003909783 8 1 0.000123915 -0.000463811 0.000702012 9 1 0.000123915 -0.000463811 -0.000702012 10 1 -0.000385710 0.000279632 -0.000486151 11 1 0.000312659 -0.000183821 -0.003909783 12 1 -0.000385710 0.000279632 0.000486151 13 1 -0.000032837 0.000230275 -0.001639482 14 1 -0.000446213 -0.000167647 -0.000454432 15 1 -0.000446213 -0.000167647 0.000454432 16 1 -0.000032837 0.000230275 0.001639482 ------------------------------------------------------------------- Cartesian Forces: Max 0.027350735 RMS 0.007792519 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 = 0.000003902 at pt 29 Maximum DWI gradient std dev = 0.003540166 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 2.61364 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184836 1.197934 1.271688 2 6 0 -0.415827 0.030737 1.376087 3 6 0 0.201151 -1.226770 0.849889 4 6 0 0.201151 -1.226770 -0.849889 5 6 0 -0.415827 0.030737 -1.376087 6 6 0 0.184836 1.197934 -1.271688 7 1 0 -0.325423 2.125458 1.447965 8 1 0 -1.465105 -0.003598 1.609883 9 1 0 -1.465105 -0.003598 -1.609883 10 1 0 1.229117 1.271952 -1.042922 11 1 0 -0.325423 2.125458 -1.447965 12 1 0 1.229117 1.271952 1.042922 13 1 0 -0.322422 -2.110173 1.188584 14 1 0 1.239128 -1.306265 1.147049 15 1 0 1.239128 -1.306265 -1.147049 16 1 0 -0.322422 -2.110173 -1.188584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316831 0.000000 3 C 2.461173 1.496285 0.000000 4 C 3.221886 2.630010 1.699778 0.000000 5 C 2.955310 2.752173 2.630010 1.496285 0.000000 6 C 2.543377 2.955310 3.221886 2.461173 1.316831 7 H 1.073191 2.097903 3.445637 4.098152 3.517286 8 H 2.068903 1.075558 2.202306 3.212949 3.165151 9 H 3.531209 3.165151 3.212949 2.202306 1.075558 10 H 2.540359 3.177744 3.298948 2.708798 2.087451 11 H 2.918421 3.517286 4.098152 3.445637 2.097903 12 H 1.071604 2.087451 2.708798 3.298948 3.177744 13 H 3.347803 2.151134 1.081315 2.282521 3.342118 14 H 2.719942 2.139839 1.082599 2.251995 3.300404 15 H 3.637697 3.300404 2.251995 1.082599 2.139839 16 H 4.153772 3.342118 2.282521 1.081315 2.151134 6 7 8 9 10 6 C 0.000000 7 H 2.918421 0.000000 8 H 3.531209 2.420325 0.000000 9 H 2.068903 3.896433 3.219767 0.000000 10 H 1.071604 3.057709 3.990393 3.034354 0.000000 11 H 1.073191 2.895930 3.896433 2.420325 1.819101 12 H 2.540359 1.819101 3.034354 3.990393 2.085843 13 H 4.153772 4.243567 2.433285 3.684399 4.338854 14 H 3.637697 3.783530 3.037110 4.075598 3.382791 15 H 2.719942 4.578062 4.075598 3.037110 2.580338 16 H 3.347803 4.989185 3.684399 2.433285 3.723876 11 12 13 14 15 11 H 0.000000 12 H 3.057709 0.000000 13 H 4.989185 3.723876 0.000000 14 H 4.578062 2.580338 1.756824 0.000000 15 H 3.783530 3.382791 2.922309 2.294099 0.000000 16 H 4.243567 4.338854 2.377168 2.922309 1.756824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044646 3.7282573 2.3603142 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8059635602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000113 -0.000106 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650699921 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.75D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917644 -0.000163982 0.025307825 2 6 -0.001192418 -0.000152419 -0.002978410 3 6 0.000567614 0.000638195 -0.019879143 4 6 0.000567614 0.000638195 0.019879143 5 6 -0.001192418 -0.000152419 0.002978410 6 6 0.000917644 -0.000163982 -0.025307825 7 1 0.000313485 -0.000318762 0.003933796 8 1 0.000137143 -0.000485433 0.000628055 9 1 0.000137143 -0.000485433 -0.000628055 10 1 -0.000324175 0.000353945 -0.000694462 11 1 0.000313485 -0.000318762 -0.003933796 12 1 -0.000324175 0.000353945 0.000694462 13 1 -0.000058201 0.000228194 -0.001315263 14 1 -0.000361093 -0.000099739 -0.000438415 15 1 -0.000361093 -0.000099739 0.000438415 16 1 -0.000058201 0.000228194 0.001315263 ------------------------------------------------------------------- Cartesian Forces: Max 0.025307825 RMS 0.006666880 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 = 0.000003025 at pt 28 Maximum DWI gradient std dev = 0.003932043 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 2.90391 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185673 1.197629 1.294628 2 6 0 -0.416827 0.030467 1.373634 3 6 0 0.201502 -1.225965 0.833870 4 6 0 0.201502 -1.225965 -0.833870 5 6 0 -0.416827 0.030467 -1.373634 6 6 0 0.185673 1.197629 -1.294628 7 1 0 -0.322576 2.122215 1.491635 8 1 0 -1.463831 -0.008851 1.616548 9 1 0 -1.463831 -0.008851 -1.616548 10 1 0 1.226516 1.276065 -1.051410 11 1 0 -0.322576 2.122215 -1.491635 12 1 0 1.226516 1.276065 1.051410 13 1 0 -0.323177 -2.107781 1.175929 14 1 0 1.236134 -1.307016 1.142844 15 1 0 1.236134 -1.307016 -1.142844 16 1 0 -0.323177 -2.107781 -1.175929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315870 0.000000 3 C 2.467054 1.500765 0.000000 4 C 3.225610 2.614197 1.667740 0.000000 5 C 2.974037 2.747269 2.614197 1.500765 0.000000 6 C 2.589255 2.974037 3.225610 2.467054 1.315870 7 H 1.073307 2.097193 3.452191 4.110102 3.548811 8 H 2.068837 1.075532 2.206192 3.203006 3.168431 9 H 3.556880 3.168431 3.203006 2.206192 1.075532 10 H 2.567762 3.183227 3.296224 2.712588 2.087084 11 H 2.979334 3.548811 4.110102 3.452191 2.097193 12 H 1.071756 2.087084 2.712588 3.296224 3.183227 13 H 3.346453 2.149409 1.081615 2.256586 3.328836 14 H 2.720248 2.138785 1.082819 2.232584 3.294510 15 H 3.649381 3.294510 2.232584 1.082819 2.138785 16 H 4.157921 3.328836 2.256586 1.081615 2.149409 6 7 8 9 10 6 C 0.000000 7 H 2.979334 0.000000 8 H 3.556880 2.420641 0.000000 9 H 2.068837 3.937601 3.233096 0.000000 10 H 1.071756 3.095599 4.000872 3.034527 0.000000 11 H 1.073307 2.983269 3.937601 2.420641 1.819190 12 H 2.567762 1.819190 3.034527 4.000872 2.102821 13 H 4.157921 4.241761 2.429145 3.674850 4.337396 14 H 3.649381 3.782969 3.033057 4.072994 3.389270 15 H 2.720248 4.596703 4.072994 3.033057 2.584717 16 H 3.346453 5.000876 3.674850 2.429145 3.723905 11 12 13 14 15 11 H 0.000000 12 H 3.095599 0.000000 13 H 5.000876 3.723905 0.000000 14 H 4.596703 2.584717 1.753217 0.000000 15 H 3.782969 3.389270 2.906782 2.285687 0.000000 16 H 4.241761 4.337396 2.351858 2.906782 1.753217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5083018 3.7048575 2.3518327 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7398849485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000091 -0.000112 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654630926 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831739 -0.000441757 0.023147759 2 6 -0.000937049 -0.000270219 -0.002163951 3 6 0.000269788 0.001048652 -0.013830981 4 6 0.000269788 0.001048652 0.013830981 5 6 -0.000937049 -0.000270219 0.002163951 6 6 0.000831739 -0.000441757 -0.023147759 7 1 0.000301493 -0.000447772 0.003774279 8 1 0.000130834 -0.000461235 0.000540407 9 1 0.000130834 -0.000461235 -0.000540407 10 1 -0.000262388 0.000389389 -0.000862378 11 1 0.000301493 -0.000447772 -0.003774279 12 1 -0.000262388 0.000389389 0.000862378 13 1 -0.000066020 0.000214606 -0.000937031 14 1 -0.000268397 -0.000031664 -0.000342528 15 1 -0.000268397 -0.000031664 0.000342528 16 1 -0.000066020 0.000214606 0.000937031 ------------------------------------------------------------------- Cartesian Forces: Max 0.023147759 RMS 0.005597430 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.004628225 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 3.19405 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186587 1.196988 1.319008 2 6 0 -0.417773 0.030080 1.371821 3 6 0 0.201665 -1.224700 0.821452 4 6 0 0.201665 -1.224700 -0.821452 5 6 0 -0.417773 0.030080 -1.371821 6 6 0 0.186587 1.196988 -1.319008 7 1 0 -0.319721 2.117408 1.539634 8 1 0 -1.462556 -0.014409 1.623169 9 1 0 -1.462556 -0.014409 -1.623169 10 1 0 1.224195 1.281043 -1.063265 11 1 0 -0.319721 2.117408 -1.539634 12 1 0 1.224195 1.281043 1.063265 13 1 0 -0.324023 -2.105212 1.166005 14 1 0 1.233612 -1.307029 1.139357 15 1 0 1.233612 -1.307029 -1.139357 16 1 0 -0.324023 -2.105212 -1.166005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.472319 1.503690 0.000000 4 C 3.232084 2.601658 1.642904 0.000000 5 C 2.994577 2.743643 2.601658 1.503690 0.000000 6 C 2.638017 2.994577 3.232084 2.472319 1.315186 7 H 1.073404 2.096357 3.457935 4.125077 3.583731 8 H 2.068736 1.075512 2.208434 3.195403 3.172304 9 H 3.583791 3.172304 3.195403 2.208434 1.075512 10 H 2.599793 3.192274 3.297950 2.717129 2.087145 11 H 3.045548 3.583731 4.125077 3.457935 2.096357 12 H 1.071961 2.087145 2.717129 3.297950 3.192274 13 H 3.344945 2.147236 1.081835 2.236434 3.317955 14 H 2.720043 2.137515 1.082938 2.217310 3.289521 15 H 3.661956 3.289521 2.217310 1.082938 2.137515 16 H 4.164198 3.317955 2.236434 1.081835 2.147236 6 7 8 9 10 6 C 0.000000 7 H 3.045548 0.000000 8 H 3.583791 2.420267 0.000000 9 H 2.068736 3.981713 3.246337 0.000000 10 H 1.071961 3.139788 4.014194 3.034851 0.000000 11 H 1.073404 3.079269 3.981713 2.420267 1.819371 12 H 2.599793 1.819371 3.034851 4.014194 2.126530 13 H 4.164198 4.239120 2.424193 3.667043 4.339741 14 H 3.661956 3.781512 3.028904 4.070839 3.398492 15 H 2.720043 4.616991 4.070839 3.028904 2.589207 16 H 3.344945 5.015080 3.667043 2.424193 3.724817 11 12 13 14 15 11 H 0.000000 12 H 3.139788 0.000000 13 H 5.015080 3.724817 0.000000 14 H 4.616991 2.589207 1.750438 0.000000 15 H 3.781512 3.398492 2.894480 2.278713 0.000000 16 H 4.239120 4.339741 2.332010 2.894480 1.750438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5145099 3.6715621 2.3399614 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5856738216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000064 -0.000117 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724449. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657995123 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.35D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720787 -0.000665372 0.020936890 2 6 -0.000760621 -0.000218632 -0.001092230 3 6 0.000091712 0.001230949 -0.008687822 4 6 0.000091712 0.001230949 0.008687822 5 6 -0.000760622 -0.000218632 0.001092230 6 6 0.000720787 -0.000665372 -0.020936890 7 1 0.000279414 -0.000542674 0.003454521 8 1 0.000104370 -0.000401259 0.000450628 9 1 0.000104370 -0.000401259 -0.000450628 10 1 -0.000199132 0.000381024 -0.000989358 11 1 0.000279414 -0.000542674 -0.003454522 12 1 -0.000199132 0.000381024 0.000989358 13 1 -0.000055639 0.000187775 -0.000589698 14 1 -0.000180890 0.000028190 -0.000221121 15 1 -0.000180890 0.000028190 0.000221121 16 1 -0.000055639 0.000187774 0.000589698 ------------------------------------------------------------------- Cartesian Forces: Max 0.020936890 RMS 0.004710141 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 = 0.000000888 at pt 26 Maximum DWI gradient std dev = 0.005437900 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 = 0.29006 NET REACTION COORDINATE UP TO THIS POINT = 3.48411 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187549 1.195996 1.344525 2 6 0 -0.418715 0.029711 1.371134 3 6 0 0.201706 -1.223094 0.812742 4 6 0 0.201706 -1.223094 -0.812742 5 6 0 -0.418715 0.029711 -1.371134 6 6 0 0.187549 1.195996 -1.344525 7 1 0 -0.316995 2.111177 1.589890 8 1 0 -1.461533 -0.019816 1.629542 9 1 0 -1.461533 -0.019816 -1.629542 10 1 0 1.222325 1.286405 -1.078650 11 1 0 -0.316995 2.111177 -1.589890 12 1 0 1.222325 1.286405 1.078650 13 1 0 -0.324714 -2.102659 1.159112 14 1 0 1.231682 -1.306227 1.136957 15 1 0 1.231682 -1.306227 -1.136957 16 1 0 -0.324714 -2.102659 -1.159112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314719 0.000000 3 C 2.476892 1.505405 0.000000 4 C 3.241297 2.593022 1.625484 0.000000 5 C 3.017049 2.742269 2.593022 1.505405 0.000000 6 C 2.689051 3.017049 3.241297 2.476892 1.314719 7 H 1.073464 2.095400 3.462712 4.142349 3.620844 8 H 2.068552 1.075499 2.209390 3.190454 3.177103 9 H 3.611475 3.177103 3.190454 2.209390 1.075499 10 H 2.636420 3.205266 3.304030 2.722123 2.087543 11 H 3.114950 3.620844 4.142349 3.462712 2.095400 12 H 1.072205 2.087543 2.722123 3.304030 3.205266 13 H 3.343339 2.144945 1.082000 2.222377 3.310285 14 H 2.719268 2.136206 1.082994 2.206601 3.286193 15 H 3.675471 3.286193 2.206601 1.082994 2.136206 16 H 4.172738 3.310285 2.222377 1.082000 2.144945 6 7 8 9 10 6 C 0.000000 7 H 3.114950 0.000000 8 H 3.611475 2.419230 0.000000 9 H 2.068552 4.026890 3.259085 0.000000 10 H 1.072205 3.189178 4.030336 3.035258 0.000000 11 H 1.073464 3.179780 4.026890 2.419230 1.819649 12 H 2.636420 1.819649 3.035258 4.030336 2.157299 13 H 4.172738 4.235805 2.419069 3.661582 4.345878 14 H 3.675471 3.779179 3.025045 4.069617 3.410387 15 H 2.719268 4.638183 4.069617 3.025045 2.593304 16 H 3.343339 5.031251 3.661582 2.419069 3.726332 11 12 13 14 15 11 H 0.000000 12 H 3.189178 0.000000 13 H 5.031251 3.726332 0.000000 14 H 4.638183 2.593304 1.748474 0.000000 15 H 3.779179 3.410387 2.885933 2.273915 0.000000 16 H 4.235805 4.345878 2.318224 2.885933 1.748474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226772 3.6286310 2.3246577 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3283530184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000030 -0.000121 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660886962 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607251 -0.000822242 0.018756339 2 6 -0.000653254 -0.000099696 0.000022433 3 6 0.000012217 0.001266528 -0.005028572 4 6 0.000012217 0.001266528 0.005028572 5 6 -0.000653254 -0.000099696 -0.000022433 6 6 0.000607251 -0.000822242 -0.018756339 7 1 0.000247999 -0.000580150 0.003034330 8 1 0.000065043 -0.000325101 0.000368848 9 1 0.000065043 -0.000325101 -0.000368848 10 1 -0.000136548 0.000333619 -0.001071066 11 1 0.000247999 -0.000580150 -0.003034330 12 1 -0.000136548 0.000333619 0.001071066 13 1 -0.000031639 0.000153770 -0.000334534 14 1 -0.000111069 0.000073273 -0.000122297 15 1 -0.000111069 0.000073273 0.000122297 16 1 -0.000031639 0.000153770 0.000334534 ------------------------------------------------------------------- Cartesian Forces: Max 0.018756339 RMS 0.004038722 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 = 0.000000173 at pt 21 Maximum DWI gradient std dev = 0.006145245 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 = 0.29013 NET REACTION COORDINATE UP TO THIS POINT = 3.77423 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188529 1.194672 1.370729 2 6 0 -0.419696 0.029433 1.371870 3 6 0 0.201694 -1.221235 0.807060 4 6 0 0.201694 -1.221235 -0.807060 5 6 0 -0.419696 0.029433 -1.371870 6 6 0 0.188529 1.194672 -1.370729 7 1 0 -0.314478 2.103937 1.640141 8 1 0 -1.460972 -0.024735 1.635513 9 1 0 -1.460972 -0.024735 -1.635513 10 1 0 1.221056 1.291545 -1.097401 11 1 0 -0.314478 2.103937 -1.640141 12 1 0 1.221056 1.291545 1.097401 13 1 0 -0.325012 -2.100278 1.154731 14 1 0 1.230335 -1.304642 1.135506 15 1 0 1.230335 -1.304642 -1.135506 16 1 0 -0.325012 -2.100278 -1.154731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314428 0.000000 3 C 2.480827 1.506421 0.000000 4 C 3.252620 2.588055 1.614119 0.000000 5 C 3.041310 2.743740 2.588055 1.506421 0.000000 6 C 2.741457 3.041310 3.252620 2.480827 1.314428 7 H 1.073482 2.094423 3.466587 4.160768 3.658804 8 H 2.068313 1.075498 2.209616 3.187825 3.183008 9 H 3.639409 3.183008 3.187825 2.209616 1.075498 10 H 2.677155 3.222157 3.313628 2.727170 2.088140 11 H 3.185140 3.658804 4.160768 3.466587 2.094423 12 H 1.072475 2.088140 2.727170 3.313628 3.222157 13 H 3.341717 2.142845 1.082133 2.213315 3.305806 14 H 2.717951 2.135000 1.083022 2.199686 3.284706 15 H 3.689599 3.284706 2.199686 1.083022 2.135000 16 H 4.183105 3.305806 2.213315 1.082133 2.142845 6 7 8 9 10 6 C 0.000000 7 H 3.185140 0.000000 8 H 3.639409 2.417792 0.000000 9 H 2.068313 4.071315 3.271026 0.000000 10 H 1.072475 3.242218 4.049035 3.035693 0.000000 11 H 1.073482 3.280281 4.071315 2.417792 1.820004 12 H 2.677155 1.820004 3.035693 4.049035 2.194802 13 H 4.183105 4.232158 2.414422 3.658380 4.355099 14 H 3.689599 3.776178 3.021804 4.069378 3.424346 15 H 2.717951 4.659300 4.069378 3.021804 2.596483 16 H 3.341717 5.048450 3.658380 2.414422 3.728013 11 12 13 14 15 11 H 0.000000 12 H 3.242218 0.000000 13 H 5.048450 3.728013 0.000000 14 H 4.659300 2.596483 1.747144 0.000000 15 H 3.776178 3.424346 2.880508 2.271012 0.000000 16 H 4.232158 4.355099 2.309463 2.880508 1.747144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323681 3.5780790 2.3065491 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9781464625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000006 -0.000127 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663399116 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-08 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508297 -0.000930978 0.016678457 2 6 -0.000588451 0.000005629 0.000956066 3 6 -0.000008682 0.001252006 -0.002808213 4 6 -0.000008682 0.001252006 0.002808213 5 6 -0.000588451 0.000005629 -0.000956066 6 6 0.000508297 -0.000930978 -0.016678457 7 1 0.000210153 -0.000561263 0.002589263 8 1 0.000024672 -0.000252315 0.000298670 9 1 0.000024672 -0.000252315 -0.000298670 10 1 -0.000079944 0.000262354 -0.001106358 11 1 0.000210153 -0.000561263 -0.002589263 12 1 -0.000079944 0.000262354 0.001106358 13 1 -0.000002877 0.000121604 -0.000181239 14 1 -0.000063168 0.000102963 -0.000064578 15 1 -0.000063168 0.000102963 0.000064578 16 1 -0.000002877 0.000121604 0.000181239 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678457 RMS 0.003527231 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 = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006518613 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 = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 4.06450 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189509 1.193026 1.397272 2 6 0 -0.420746 0.029249 1.374032 3 6 0 0.201675 -1.219131 0.803420 4 6 0 0.201675 -1.219131 -0.803420 5 6 0 -0.420746 0.029249 -1.374032 6 6 0 0.189509 1.193026 -1.397272 7 1 0 -0.312188 2.096140 1.688875 8 1 0 -1.460972 -0.029057 1.640975 9 1 0 -1.460972 -0.029057 -1.640975 10 1 0 1.220464 1.295952 -1.119162 11 1 0 -0.312188 2.096140 -1.688875 12 1 0 1.220464 1.295952 1.119162 13 1 0 -0.324784 -2.098116 1.151981 14 1 0 1.229474 -1.302355 1.134600 15 1 0 1.229474 -1.302355 -1.134600 16 1 0 -0.324784 -2.098116 -1.151981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314279 0.000000 3 C 2.484212 1.507136 0.000000 4 C 3.265225 2.585953 1.606840 0.000000 5 C 3.067069 2.748063 2.585953 1.507136 0.000000 6 C 2.794543 3.067069 3.265225 2.484212 1.314279 7 H 1.073474 2.093549 3.469741 4.179307 3.696650 8 H 2.068083 1.075512 2.209563 3.186807 3.189942 9 H 3.667222 3.189942 3.186807 2.209563 1.075512 10 H 2.721378 3.242548 3.325642 2.731898 2.088796 11 H 3.254476 3.696650 4.179307 3.469741 2.093549 12 H 1.072756 2.088796 2.731898 3.325642 3.242548 13 H 3.340102 2.141074 1.082251 2.207570 3.303880 14 H 2.716146 2.133945 1.083041 2.195272 3.284757 15 H 3.703894 3.284757 2.195272 1.083041 2.133945 16 H 4.194616 3.303880 2.207570 1.082251 2.141074 6 7 8 9 10 6 C 0.000000 7 H 3.254476 0.000000 8 H 3.667222 2.416290 0.000000 9 H 2.068083 4.113887 3.281950 0.000000 10 H 1.072756 3.297634 4.069902 3.036122 0.000000 11 H 1.073474 3.377750 4.113887 2.416290 1.820411 12 H 2.721378 1.820411 3.036122 4.069902 2.238323 13 H 4.194616 4.228498 2.410611 3.656847 4.366414 14 H 3.703894 3.772758 3.019304 4.069841 3.439581 15 H 2.716146 4.679583 4.069841 3.019304 2.598368 16 H 3.340102 5.065807 3.656847 2.410611 3.729419 11 12 13 14 15 11 H 0.000000 12 H 3.297634 0.000000 13 H 5.065807 3.729419 0.000000 14 H 4.679583 2.598368 1.746212 0.000000 15 H 3.772758 3.439581 2.877048 2.269201 0.000000 16 H 4.228498 4.366414 2.303961 2.877048 1.746212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5434150 3.5224827 2.2865493 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5610517496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000043 -0.000135 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665598264 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-08 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428724 -0.001012936 0.014748592 2 6 -0.000544396 0.000070953 0.001587689 3 6 -0.000003662 0.001240394 -0.001591873 4 6 -0.000003662 0.001240394 0.001591873 5 6 -0.000544396 0.000070953 -0.001587689 6 6 0.000428724 -0.001012936 -0.014748592 7 1 0.000171660 -0.000508790 0.002175426 8 1 -0.000008567 -0.000192226 0.000237104 9 1 -0.000008567 -0.000192226 -0.000237104 10 1 -0.000033767 0.000184736 -0.001101608 11 1 0.000171660 -0.000508790 -0.002175426 12 1 -0.000033767 0.000184736 0.001101608 13 1 0.000023008 0.000096705 -0.000102242 14 1 -0.000033001 0.000121165 -0.000039470 15 1 -0.000033001 0.000121165 0.000039470 16 1 0.000023008 0.000096705 0.000102242 ------------------------------------------------------------------- Cartesian Forces: Max 0.014748592 RMS 0.003109302 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 = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006497403 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 4.35487 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190484 1.191052 1.423951 2 6 0 -0.421885 0.029134 1.377398 3 6 0 0.201678 -1.216747 0.801017 4 6 0 0.201678 -1.216747 -0.801017 5 6 0 -0.421885 0.029134 -1.377398 6 6 0 0.190484 1.191052 -1.423951 7 1 0 -0.310108 2.088095 1.735450 8 1 0 -1.461554 -0.032801 1.645791 9 1 0 -1.461554 -0.032801 -1.645791 10 1 0 1.220562 1.299309 -1.143549 11 1 0 -0.310108 2.088095 -1.735450 12 1 0 1.220562 1.299309 1.143549 13 1 0 -0.323994 -2.096125 1.150114 14 1 0 1.228994 -1.299420 1.133891 15 1 0 1.228994 -1.299420 -1.133891 16 1 0 -0.323994 -2.096125 -1.150114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487101 1.507735 0.000000 4 C 3.278431 2.585835 1.602035 0.000000 5 C 3.093963 2.754796 2.585835 1.507735 0.000000 6 C 2.847903 3.093963 3.278431 2.487101 1.314237 7 H 1.073457 2.092849 3.472329 4.197329 3.733851 8 H 2.067912 1.075539 2.209459 3.186681 3.197565 9 H 3.694640 3.197565 3.186681 2.209459 1.075539 10 H 2.768544 3.265907 3.339162 2.736054 2.089417 11 H 3.322213 3.733851 4.197329 3.472329 2.092849 12 H 1.073036 2.089417 2.736054 3.339162 3.265907 13 H 3.338444 2.139618 1.082361 2.203758 3.303729 14 H 2.713870 2.133014 1.083059 2.192278 3.285883 15 H 3.717998 3.285883 2.192278 1.083059 2.133014 16 H 4.206665 3.303729 2.203758 1.082361 2.139618 6 7 8 9 10 6 C 0.000000 7 H 3.322213 0.000000 8 H 3.694640 2.414967 0.000000 9 H 2.067912 4.154133 3.291582 0.000000 10 H 1.073036 3.354664 4.092515 3.036530 0.000000 11 H 1.073457 3.470901 4.154133 2.414967 1.820846 12 H 2.768544 1.820846 3.036530 4.092515 2.287098 13 H 4.206665 4.224986 2.407705 3.656286 4.378986 14 H 3.717998 3.769080 3.017518 4.070627 3.455459 15 H 2.713870 4.698639 4.070627 3.017518 2.598761 16 H 3.338444 5.082752 3.656286 2.407705 3.730237 11 12 13 14 15 11 H 0.000000 12 H 3.354664 0.000000 13 H 5.082752 3.730237 0.000000 14 H 4.698639 2.598761 1.745501 0.000000 15 H 3.769080 3.455459 2.874576 2.267782 0.000000 16 H 4.224986 4.378986 2.300227 2.874576 1.745501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558941 3.4640561 2.2655022 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1047419646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000077 -0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667529674 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.21D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365766 -0.001076416 0.012989805 2 6 -0.000511481 0.000107455 0.001910874 3 6 0.000012522 0.001234912 -0.000946273 4 6 0.000012522 0.001234912 0.000946273 5 6 -0.000511481 0.000107455 -0.001910874 6 6 0.000365766 -0.001076416 -0.012989805 7 1 0.000136981 -0.000446009 0.001817634 8 1 -0.000032989 -0.000144487 0.000179159 9 1 -0.000032989 -0.000144487 -0.000179159 10 1 0.000000741 0.000112829 -0.001068243 11 1 0.000136980 -0.000446009 -0.001817634 12 1 0.000000741 0.000112829 0.001068243 13 1 0.000042798 0.000079570 -0.000064561 14 1 -0.000014337 0.000132145 -0.000031119 15 1 -0.000014337 0.000132145 0.000031119 16 1 0.000042798 0.000079570 0.000064561 ------------------------------------------------------------------- Cartesian Forces: Max 0.012989805 RMS 0.002747219 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006256996 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 4.64530 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191458 1.188733 1.450661 2 6 0 -0.423129 0.029072 1.381641 3 6 0 0.201726 -1.214054 0.799346 4 6 0 0.201726 -1.214054 -0.799346 5 6 0 -0.423129 0.029072 -1.381641 6 6 0 0.191458 1.188733 -1.450661 7 1 0 -0.308217 2.079959 1.779765 8 1 0 -1.462721 -0.035994 1.649727 9 1 0 -1.462721 -0.035994 -1.649727 10 1 0 1.221335 1.301463 -1.170260 11 1 0 -0.308217 2.079959 -1.779765 12 1 0 1.221335 1.301463 1.170260 13 1 0 -0.322662 -2.094230 1.148682 14 1 0 1.228817 -1.295860 1.133190 15 1 0 1.228817 -1.295860 -1.133190 16 1 0 -0.322662 -2.094230 -1.148682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489518 1.508268 0.000000 4 C 3.291811 2.586989 1.598692 0.000000 5 C 3.121613 2.763282 2.586989 1.508268 0.000000 6 C 2.901322 3.121613 3.291811 2.489518 1.314266 7 H 1.073438 2.092330 3.474448 4.214544 3.770124 8 H 2.067823 1.075572 2.209379 3.186874 3.205336 9 H 3.721380 3.205336 3.186874 2.209379 1.075572 10 H 2.818259 3.291723 3.353621 2.739526 2.089958 11 H 3.388158 3.770124 4.214544 3.474448 2.092330 12 H 1.073303 2.089958 2.739526 3.353621 3.291723 13 H 3.336668 2.138405 1.082464 2.201024 3.304700 14 H 2.711107 2.132158 1.083079 2.190046 3.287665 15 H 3.731702 3.287665 2.190046 1.083079 2.132158 16 H 4.218856 3.304700 2.201024 1.082464 2.138405 6 7 8 9 10 6 C 0.000000 7 H 3.388158 0.000000 8 H 3.721380 2.413928 0.000000 9 H 2.067823 4.191844 3.299454 0.000000 10 H 1.073303 3.412952 4.116464 3.036912 0.000000 11 H 1.073438 3.559531 4.191844 2.413928 1.821286 12 H 2.818259 1.821286 3.036912 4.116464 2.340520 13 H 4.218856 4.221650 2.405642 3.656113 4.392283 14 H 3.731702 3.765194 3.016363 4.071396 3.471602 15 H 2.711107 4.716348 4.071396 3.016363 2.597598 16 H 3.336668 5.099007 3.656113 2.405642 3.730298 11 12 13 14 15 11 H 0.000000 12 H 3.412952 0.000000 13 H 5.099007 3.730298 0.000000 14 H 4.716348 2.597598 1.744913 0.000000 15 H 3.765194 3.471602 2.872529 2.266380 0.000000 16 H 4.221650 4.392283 2.297364 2.872529 1.744913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5699260 3.4044214 2.2440498 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6311524895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000108 -0.000154 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669227320 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-10 2.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314640 -0.001121384 0.011410839 2 6 -0.000486347 0.000134371 0.001982518 3 6 0.000035807 0.001219605 -0.000593430 4 6 0.000035807 0.001219605 0.000593430 5 6 -0.000486347 0.000134371 -0.001982518 6 6 0.000314640 -0.001121384 -0.011410839 7 1 0.000107390 -0.000385743 0.001518433 8 1 -0.000050224 -0.000105186 0.000121175 9 1 -0.000050224 -0.000105186 -0.000121175 10 1 0.000024691 0.000051757 -0.001018395 11 1 0.000107390 -0.000385743 -0.001518433 12 1 0.000024691 0.000051757 0.001018395 13 1 0.000056551 0.000068153 -0.000045879 14 1 -0.000002509 0.000138427 -0.000028487 15 1 -0.000002509 0.000138427 0.000028487 16 1 0.000056551 0.000068153 0.000045879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410839 RMS 0.002425165 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006004653 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.93576 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192433 1.186054 1.477351 2 6 0 -0.424501 0.029072 1.386403 3 6 0 0.201847 -1.211052 0.798122 4 6 0 0.201847 -1.211052 -0.798122 5 6 0 -0.424501 0.029072 -1.386403 6 6 0 0.192433 1.186054 -1.477351 7 1 0 -0.306518 2.071797 1.821936 8 1 0 -1.464491 -0.038612 1.652436 9 1 0 -1.464491 -0.038612 -1.652436 10 1 0 1.222763 1.302354 -1.199124 11 1 0 -0.306518 2.071797 -1.821936 12 1 0 1.222763 1.302354 1.199124 13 1 0 -0.320821 -2.092367 1.147475 14 1 0 1.228897 -1.291678 1.132441 15 1 0 1.228897 -1.291678 -1.132441 16 1 0 -0.320821 -2.092367 -1.147475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314339 0.000000 3 C 2.491497 1.508739 0.000000 4 C 3.305145 2.588893 1.596244 0.000000 5 C 3.149651 2.772806 2.588893 1.508739 0.000000 6 C 2.954701 3.149651 3.305145 2.491497 1.314339 7 H 1.073421 2.091969 3.476166 4.230867 3.805271 8 H 2.067815 1.075609 2.209333 3.186932 3.212585 9 H 3.747102 3.212585 3.186932 2.209333 1.075609 10 H 2.870301 3.319590 3.368750 2.742314 2.090407 11 H 3.452360 3.805271 4.230867 3.476166 2.091969 12 H 1.073553 2.090407 2.742314 3.368750 3.319590 13 H 3.334710 2.137367 1.082564 2.198919 3.306325 14 H 2.707836 2.131338 1.083098 2.188242 3.289784 15 H 3.744920 3.289784 2.188242 1.083098 2.131338 16 H 4.230979 3.306325 2.198919 1.082564 2.137367 6 7 8 9 10 6 C 0.000000 7 H 3.452360 0.000000 8 H 3.747102 2.413184 0.000000 9 H 2.067815 4.226818 3.304873 0.000000 10 H 1.073553 3.472399 4.141368 3.037272 0.000000 11 H 1.073421 3.643873 4.226818 2.413184 1.821713 12 H 2.870301 1.821713 3.037272 4.141368 2.398249 13 H 4.230979 4.218455 2.404346 3.655871 4.406054 14 H 3.744920 3.761099 3.015777 4.071861 3.487870 15 H 2.707836 4.732738 4.071861 3.015777 2.594897 16 H 3.334710 5.114476 3.655871 2.404346 3.729538 11 12 13 14 15 11 H 0.000000 12 H 3.472399 0.000000 13 H 5.114476 3.729538 0.000000 14 H 4.732738 2.594897 1.744406 0.000000 15 H 3.761099 3.487870 2.870669 2.264881 0.000000 16 H 4.218455 4.406054 2.294949 2.870669 1.744406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855458 3.3447108 2.2226417 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1553930143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000133 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670719483 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-08 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-12 1.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270878 -0.001147905 0.010010088 2 6 -0.000466129 0.000164452 0.001875793 3 6 0.000064690 0.001183170 -0.000388791 4 6 0.000064690 0.001183170 0.000388791 5 6 -0.000466129 0.000164452 -0.001875793 6 6 0.000270878 -0.001147905 -0.010010088 7 1 0.000082075 -0.000332109 0.001270511 8 1 -0.000061993 -0.000070814 0.000061674 9 1 -0.000061993 -0.000070814 -0.000061674 10 1 0.000039802 0.000001909 -0.000962067 11 1 0.000082075 -0.000332109 -0.001270511 12 1 0.000039802 0.000001909 0.000962067 13 1 0.000065408 0.000060224 -0.000034923 14 1 0.000005269 0.000141072 -0.000026606 15 1 0.000005269 0.000141072 0.000026606 16 1 0.000065408 0.000060224 0.000034923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010010088 RMS 0.002137092 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005872700 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 5.22623 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193410 1.183008 1.503999 2 6 0 -0.426019 0.029162 1.391336 3 6 0 0.202072 -1.207773 0.797190 4 6 0 0.202072 -1.207773 -0.797190 5 6 0 -0.426019 0.029162 -1.391336 6 6 0 0.193410 1.183008 -1.503999 7 1 0 -0.305043 2.063636 1.862100 8 1 0 -1.466905 -0.040570 1.653473 9 1 0 -1.466905 -0.040570 -1.653473 10 1 0 1.224837 1.301956 -1.230106 11 1 0 -0.305043 2.063636 -1.862100 12 1 0 1.224837 1.301956 1.230106 13 1 0 -0.318504 -2.090493 1.146415 14 1 0 1.229211 -1.286887 1.131656 15 1 0 1.229211 -1.286887 -1.131656 16 1 0 -0.318504 -2.090493 -1.146415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314438 0.000000 3 C 2.493088 1.509143 0.000000 4 C 3.318340 2.591167 1.594379 0.000000 5 C 3.177738 2.782671 2.591167 1.509143 0.000000 6 C 3.007998 3.177738 3.318340 2.493088 1.314438 7 H 1.073404 2.091731 3.477544 4.246304 3.839084 8 H 2.067881 1.075649 2.209313 3.186470 3.218565 9 H 3.771394 3.218565 3.186470 2.209313 1.075649 10 H 2.924606 3.349222 3.384481 2.744486 2.090772 11 H 3.514909 3.839084 4.246304 3.477544 2.091731 12 H 1.073782 2.090772 2.744486 3.384481 3.349222 13 H 3.332527 2.136465 1.082660 2.197224 3.308273 14 H 2.704054 2.130541 1.083116 2.186714 3.291998 15 H 3.757651 3.291998 2.186714 1.083116 2.130541 16 H 4.242942 3.308273 2.197224 1.082660 2.136465 6 7 8 9 10 6 C 0.000000 7 H 3.514909 0.000000 8 H 3.771394 2.412702 0.000000 9 H 2.067881 4.258739 3.306945 0.000000 10 H 1.073782 3.533048 4.166878 3.037612 0.000000 11 H 1.073404 3.724200 4.258739 2.412702 1.822116 12 H 2.924606 1.822116 3.037612 4.166878 2.460211 13 H 4.242942 4.215350 2.403771 3.655185 4.420233 14 H 3.757651 3.756792 3.015732 4.071767 3.504289 15 H 2.704054 4.747896 4.071767 3.015732 2.590718 16 H 3.332527 5.129145 3.655185 2.403771 3.727950 11 12 13 14 15 11 H 0.000000 12 H 3.533048 0.000000 13 H 5.129145 3.727950 0.000000 14 H 4.747896 2.590718 1.743967 0.000000 15 H 3.756792 3.504289 2.868938 2.263311 0.000000 16 H 4.215350 4.420233 2.292829 2.868938 1.743967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026887 3.2857316 2.2015937 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6875126776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000153 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672031217 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.07D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231197 -0.001159049 0.008778820 2 6 -0.000447644 0.000202502 0.001656566 3 6 0.000097313 0.001124529 -0.000263281 4 6 0.000097313 0.001124529 0.000263281 5 6 -0.000447644 0.000202502 -0.001656566 6 6 0.000231197 -0.001159049 -0.008778820 7 1 0.000059754 -0.000285166 0.001064689 8 1 -0.000068874 -0.000039214 0.000001010 9 1 -0.000068874 -0.000039214 -0.000001010 10 1 0.000047256 -0.000038499 -0.000906094 11 1 0.000059754 -0.000285166 -0.001064689 12 1 0.000047256 -0.000038499 0.000906094 13 1 0.000070481 0.000054298 -0.000027035 14 1 0.000010516 0.000140599 -0.000023997 15 1 0.000010516 0.000140599 0.000023997 16 1 0.000070481 0.000054298 0.000027035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008778820 RMS 0.001880515 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 = 0.000000463 at pt 68 Maximum DWI gradient std dev = 0.005952602 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 5.51670 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194381 1.179591 1.530590 2 6 0 -0.427697 0.029383 1.396114 3 6 0 0.202435 -1.204263 0.796456 4 6 0 0.202435 -1.204263 -0.796456 5 6 0 -0.427697 0.029383 -1.396114 6 6 0 0.194381 1.179591 -1.530590 7 1 0 -0.303850 2.055501 1.900333 8 1 0 -1.470007 -0.041740 1.652329 9 1 0 -1.470007 -0.041740 -1.652329 10 1 0 1.227552 1.300235 -1.263270 11 1 0 -0.303850 2.055501 -1.900333 12 1 0 1.227552 1.300235 1.263270 13 1 0 -0.315747 -2.088582 1.145489 14 1 0 1.229747 -1.281514 1.130876 15 1 0 1.229747 -1.281514 -1.130876 16 1 0 -0.315747 -2.088582 -1.145489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314550 0.000000 3 C 2.494349 1.509483 0.000000 4 C 3.331361 2.593514 1.592912 0.000000 5 C 3.205551 2.792229 2.593514 1.509483 0.000000 6 C 3.061180 3.205551 3.331361 2.494349 1.314550 7 H 1.073388 2.091584 3.478638 4.260875 3.871312 8 H 2.068008 1.075693 2.209307 3.185133 3.222496 9 H 3.793786 3.222496 3.185133 2.209307 1.075693 10 H 2.981216 3.380419 3.400860 2.746141 2.091066 11 H 3.575847 3.871312 4.260875 3.478638 2.091584 12 H 1.073991 2.091066 2.746141 3.400860 3.380419 13 H 3.330088 2.135678 1.082754 2.195833 3.310295 14 H 2.699776 2.129771 1.083132 2.185394 3.294124 15 H 3.769937 3.294124 2.185394 1.083132 2.129771 16 H 4.254713 3.310295 2.195833 1.082754 2.135678 6 7 8 9 10 6 C 0.000000 7 H 3.575847 0.000000 8 H 3.793786 2.412435 0.000000 9 H 2.068008 4.287161 3.304658 0.000000 10 H 1.073991 3.594997 4.192665 3.037941 0.000000 11 H 1.073388 3.800666 4.287161 2.412435 1.822489 12 H 2.981216 1.822489 3.037941 4.192665 2.526540 13 H 4.254713 4.212285 2.403906 3.653719 4.434858 14 H 3.769937 3.752286 3.016227 4.070865 3.520990 15 H 2.699776 4.761913 4.070865 3.016227 2.585143 16 H 3.330088 5.143013 3.653719 2.403906 3.725550 11 12 13 14 15 11 H 0.000000 12 H 3.594997 0.000000 13 H 5.143013 3.725550 0.000000 14 H 4.761913 2.585143 1.743596 0.000000 15 H 3.752286 3.520990 2.867359 2.261752 0.000000 16 H 4.212285 4.434858 2.290977 2.867359 1.743596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6212304 3.2280966 2.1811443 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2346204738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000167 -0.000154 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.673185551 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193707 -0.001159661 0.007704709 2 6 -0.000428485 0.000248468 0.001376742 3 6 0.000131407 0.001049138 -0.000183503 4 6 0.000131407 0.001049138 0.000183503 5 6 -0.000428485 0.000248468 -0.001376742 6 6 0.000193707 -0.001159661 -0.007704709 7 1 0.000039666 -0.000243947 0.000893205 8 1 -0.000070317 -0.000009317 -0.000059270 9 1 -0.000070317 -0.000009317 0.000059270 10 1 0.000047307 -0.000071786 -0.000854304 11 1 0.000039666 -0.000243947 -0.000893205 12 1 0.000047307 -0.000071786 0.000854304 13 1 0.000072662 0.000049572 -0.000020579 14 1 0.000014053 0.000137531 -0.000020557 15 1 0.000014053 0.000137531 0.000020557 16 1 0.000072662 0.000049572 0.000020579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704709 RMS 0.001654157 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 = 0.000000426 at pt 69 Maximum DWI gradient std dev = 0.006368518 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 5.80717 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195330 1.175800 1.557095 2 6 0 -0.429536 0.029785 1.400444 3 6 0 0.202968 -1.200577 0.795862 4 6 0 0.202968 -1.200577 -0.795862 5 6 0 -0.429536 0.029785 -1.400444 6 6 0 0.195330 1.175800 -1.557095 7 1 0 -0.303015 2.047424 1.936637 8 1 0 -1.473828 -0.041964 1.648495 9 1 0 -1.473828 -0.041964 -1.648495 10 1 0 1.230889 1.297145 -1.298724 11 1 0 -0.303015 2.047424 -1.936637 12 1 0 1.230889 1.297145 1.298724 13 1 0 -0.312594 -2.086614 1.144707 14 1 0 1.230502 -1.275605 1.130151 15 1 0 1.230502 -1.275605 -1.130151 16 1 0 -0.312594 -2.086614 -1.144707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314666 0.000000 3 C 2.495336 1.509759 0.000000 4 C 3.344194 2.595691 1.591724 0.000000 5 C 3.232777 2.800888 2.595691 1.509759 0.000000 6 C 3.114191 3.232777 3.344194 2.495336 1.314666 7 H 1.073373 2.091502 3.479497 4.274586 3.901664 8 H 2.068185 1.075742 2.209301 3.182595 3.223619 9 H 3.813770 3.223619 3.182595 2.209301 1.075742 10 H 3.040199 3.413022 3.417971 2.747382 2.091306 11 H 3.635140 3.901664 4.274586 3.479497 2.091502 12 H 1.074180 2.091306 2.747382 3.417971 3.413022 13 H 3.327370 2.134999 1.082847 2.194692 3.312191 14 H 2.695041 2.129043 1.083145 2.184258 3.296010 15 H 3.781833 3.296010 2.184258 1.083145 2.129043 16 H 4.266270 3.312191 2.194692 1.082847 2.134999 6 7 8 9 10 6 C 0.000000 7 H 3.635140 0.000000 8 H 3.813770 2.412337 0.000000 9 H 2.068185 4.311556 3.296990 0.000000 10 H 1.074180 3.658324 4.218388 3.038263 0.000000 11 H 1.073373 3.873274 4.311556 2.412337 1.822831 12 H 3.040199 1.822831 3.038263 4.218388 2.597447 13 H 4.266270 4.209218 2.404758 3.651169 4.450001 14 H 3.781833 3.747614 3.017275 4.068924 3.538145 15 H 2.695041 4.774870 4.068924 3.017275 2.578266 16 H 3.327370 5.156068 3.651169 2.404758 3.722349 11 12 13 14 15 11 H 0.000000 12 H 3.658324 0.000000 13 H 5.156068 3.722349 0.000000 14 H 4.774870 2.578266 1.743299 0.000000 15 H 3.747614 3.538145 2.865983 2.260303 0.000000 16 H 4.209218 4.450001 2.289413 2.865983 1.743299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410301 3.1723028 2.1614893 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8023388671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000173 -0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674204102 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157645 -0.001154440 0.006774540 2 6 -0.000407494 0.000300204 0.001075172 3 6 0.000164683 0.000964536 -0.000132025 4 6 0.000164683 0.000964536 0.000132025 5 6 -0.000407494 0.000300204 -0.001075172 6 6 0.000157645 -0.001154440 -0.006774540 7 1 0.000021782 -0.000207655 0.000750256 8 1 -0.000065089 0.000019223 -0.000117003 9 1 -0.000065089 0.000019223 0.000117003 10 1 0.000039487 -0.000099977 -0.000808243 11 1 0.000021782 -0.000207655 -0.000750256 12 1 0.000039487 -0.000099977 0.000808243 13 1 0.000072651 0.000045621 -0.000015064 14 1 0.000016335 0.000132489 -0.000016569 15 1 0.000016335 0.000132489 0.000016569 16 1 0.000072651 0.000045621 0.000015064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774540 RMS 0.001457085 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 = 0.000000386 at pt 69 Maximum DWI gradient std dev = 0.007336734 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.09762 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196233 1.171634 1.583464 2 6 0 -0.431527 0.030414 1.404070 3 6 0 0.203699 -1.196774 0.795365 4 6 0 0.203699 -1.196774 -0.795365 5 6 0 -0.431527 0.030414 -1.404070 6 6 0 0.196233 1.171634 -1.583464 7 1 0 -0.302606 2.039449 1.970964 8 1 0 -1.478352 -0.041079 1.641530 9 1 0 -1.478352 -0.041079 -1.641530 10 1 0 1.234799 1.292626 -1.336542 11 1 0 -0.302606 2.039449 -1.970964 12 1 0 1.234799 1.292626 1.336542 13 1 0 -0.309097 -2.084576 1.144084 14 1 0 1.231467 -1.269226 1.129532 15 1 0 1.231467 -1.269226 -1.129532 16 1 0 -0.309097 -2.084576 -1.144084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314781 0.000000 3 C 2.496099 1.509975 0.000000 4 C 3.356820 2.597502 1.590730 0.000000 5 C 3.259114 2.808140 2.597502 1.509975 0.000000 6 C 3.166928 3.259114 3.356820 2.496099 1.314781 7 H 1.073358 2.091461 3.480160 4.287430 3.929847 8 H 2.068400 1.075798 2.209281 3.178582 3.221278 9 H 3.830861 3.221278 3.178582 2.209281 1.075798 10 H 3.101563 3.446850 3.435885 2.748300 2.091502 11 H 3.692682 3.929847 4.287430 3.480160 2.091461 12 H 1.074350 2.091502 2.748300 3.435885 3.446850 13 H 3.324352 2.134424 1.082939 2.193767 3.313799 14 H 2.689901 2.128376 1.083155 2.183297 3.297537 15 H 3.793396 3.297537 2.183297 1.083155 2.128376 16 H 4.277591 3.313799 2.193767 1.082939 2.134424 6 7 8 9 10 6 C 0.000000 7 H 3.692682 0.000000 8 H 3.830861 2.412364 0.000000 9 H 2.068400 4.331407 3.283060 0.000000 10 H 1.074350 3.723031 4.243686 3.038581 0.000000 11 H 1.073358 3.941929 4.331407 2.412364 1.823142 12 H 3.101563 1.823142 3.038581 4.243686 2.673085 13 H 4.277591 4.206109 2.406344 3.647285 4.465716 14 H 3.793396 3.742822 3.018875 4.065741 3.555928 15 H 2.689901 4.786835 4.065741 3.018875 2.570205 16 H 3.324352 5.168283 3.647285 2.406344 3.718353 11 12 13 14 15 11 H 0.000000 12 H 3.723031 0.000000 13 H 5.168283 3.718353 0.000000 14 H 4.786835 2.570205 1.743084 0.000000 15 H 3.742822 3.555928 2.864867 2.259064 0.000000 16 H 4.206109 4.465716 2.288169 2.864867 1.743084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6619595 3.1187626 2.1427926 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3954313337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000173 -0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675107225 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122891 -0.001146607 0.005975412 2 6 -0.000384337 0.000354765 0.000780273 3 6 0.000194921 0.000877648 -0.000099029 4 6 0.000194921 0.000877648 0.000099029 5 6 -0.000384337 0.000354765 -0.000780273 6 6 0.000122891 -0.001146607 -0.005975412 7 1 0.000006588 -0.000175987 0.000631694 8 1 -0.000051899 0.000046243 -0.000169733 9 1 -0.000051899 0.000046243 0.000169733 10 1 0.000023198 -0.000124419 -0.000767767 11 1 0.000006588 -0.000175987 -0.000631694 12 1 0.000023198 -0.000124419 0.000767767 13 1 0.000071008 0.000042255 -0.000010381 14 1 0.000017630 0.000126102 -0.000012354 15 1 0.000017630 0.000126102 0.000012354 16 1 0.000071008 0.000042255 0.000010381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975412 RMS 0.001288221 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 = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.009146495 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 6.38805 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197057 1.167102 1.609623 2 6 0 -0.433641 0.031314 1.406798 3 6 0 0.204644 -1.192905 0.794932 4 6 0 0.204644 -1.192905 -0.794932 5 6 0 -0.433641 0.031314 -1.406798 6 6 0 0.197057 1.167102 -1.609623 7 1 0 -0.302670 2.031618 2.003270 8 1 0 -1.483501 -0.038946 1.631153 9 1 0 -1.483501 -0.038946 -1.631153 10 1 0 1.239177 1.286635 -1.376702 11 1 0 -0.302670 2.031618 -2.003270 12 1 0 1.239177 1.286635 1.376702 13 1 0 -0.305325 -2.082456 1.143633 14 1 0 1.232630 -1.262467 1.129060 15 1 0 1.232630 -1.262467 -1.129060 16 1 0 -0.305325 -2.082456 -1.143633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314888 0.000000 3 C 2.496680 1.510133 0.000000 4 C 3.369210 2.598796 1.589864 0.000000 5 C 3.284294 2.813597 2.598796 1.510133 0.000000 6 C 3.219245 3.284294 3.369210 2.496680 1.314888 7 H 1.073346 2.091446 3.480660 4.299401 3.955620 8 H 2.068644 1.075861 2.209235 3.172908 3.215010 9 H 3.844666 3.215010 3.172908 2.209235 1.075861 10 H 3.165192 3.481670 3.454617 2.748970 2.091663 11 H 3.748347 3.955620 4.299401 3.480660 2.091446 12 H 1.074502 2.091663 2.748970 3.454617 3.481670 13 H 3.321018 2.133951 1.083033 2.193035 3.314995 14 H 2.684429 2.127785 1.083160 2.182508 3.298622 15 H 3.804681 3.298622 2.182508 1.083160 2.127785 16 H 4.288639 3.314995 2.193035 1.083033 2.133951 6 7 8 9 10 6 C 0.000000 7 H 3.748347 0.000000 8 H 3.844666 2.412482 0.000000 9 H 2.068644 4.346335 3.262306 0.000000 10 H 1.074502 3.788997 4.268177 3.038895 0.000000 11 H 1.073346 4.006539 4.346335 2.412482 1.823424 12 H 3.165192 1.823424 3.038895 4.268177 2.753405 13 H 4.288639 4.202926 2.408673 3.641904 4.482003 14 H 3.804681 3.737965 3.021004 4.061175 3.574467 15 H 2.684429 4.797878 4.061175 3.021004 2.561112 16 H 3.321018 5.179634 3.641904 2.408673 3.713567 11 12 13 14 15 11 H 0.000000 12 H 3.788997 0.000000 13 H 5.179634 3.713567 0.000000 14 H 4.797878 2.561112 1.742956 0.000000 15 H 3.737965 3.574467 2.864056 2.258120 0.000000 16 H 4.202926 4.482003 2.287266 2.864056 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6839223 3.0677924 2.1251741 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0177403137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000167 -0.000115 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675913768 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089490 -0.001137494 0.005294666 2 6 -0.000358727 0.000408881 0.000512414 3 6 0.000220113 0.000793836 -0.000078296 4 6 0.000220113 0.000793836 0.000078296 5 6 -0.000358727 0.000408881 -0.000512414 6 6 0.000089490 -0.001137494 -0.005294666 7 1 -0.000005370 -0.000148958 0.000534178 8 1 -0.000030280 0.000071225 -0.000215124 9 1 -0.000030280 0.000071225 0.000215124 10 1 -0.000001453 -0.000145721 -0.000731791 11 1 -0.000005370 -0.000148958 -0.000534178 12 1 -0.000001453 -0.000145721 0.000731791 13 1 0.000068122 0.000039381 -0.000006545 14 1 0.000018105 0.000118851 -0.000008224 15 1 0.000018105 0.000118851 0.000008224 16 1 0.000068122 0.000039381 0.000006545 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294666 RMS 0.001145933 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012064012 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 6.67848 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197765 1.162217 1.635493 2 6 0 -0.435830 0.032516 1.408518 3 6 0 0.205804 -1.189020 0.794539 4 6 0 0.205804 -1.189020 -0.794539 5 6 0 -0.435830 0.032516 -1.408518 6 6 0 0.197765 1.162217 -1.635493 7 1 0 -0.303218 2.023967 2.033559 8 1 0 -1.489114 -0.035480 1.617313 9 1 0 -1.489114 -0.035480 -1.617313 10 1 0 1.243859 1.279165 -1.419048 11 1 0 -0.303218 2.023967 -2.033559 12 1 0 1.243859 1.279165 1.419048 13 1 0 -0.301363 -2.080240 1.143354 14 1 0 1.233967 -1.255438 1.128767 15 1 0 1.233967 -1.255438 -1.128767 16 1 0 -0.301363 -2.080240 -1.143354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314984 0.000000 3 C 2.497115 1.510237 0.000000 4 C 3.381336 2.599482 1.589077 0.000000 5 C 3.308121 2.817036 2.599482 1.510237 0.000000 6 C 3.270986 3.308121 3.381336 2.497115 1.314984 7 H 1.073337 2.091444 3.481029 4.310513 3.978863 8 H 2.068905 1.075930 2.209153 3.165506 3.204634 9 H 3.854968 3.204634 3.165506 2.209153 1.075930 10 H 3.230822 3.517188 3.474113 2.749455 2.091793 11 H 3.802044 3.978863 4.310513 3.481029 2.091444 12 H 1.074634 2.091793 2.749455 3.474113 3.517188 13 H 3.317357 2.133573 1.083127 2.192469 3.315701 14 H 2.678720 2.127278 1.083161 2.181888 3.299222 15 H 3.815744 3.299222 2.181888 1.083161 2.127278 16 H 4.299377 3.315701 2.192469 1.083127 2.133573 6 7 8 9 10 6 C 0.000000 7 H 3.802044 0.000000 8 H 3.854968 2.412661 0.000000 9 H 2.068905 4.356207 3.234625 0.000000 10 H 1.074634 3.855991 4.291493 3.039201 0.000000 11 H 1.073337 4.067118 4.356207 2.412661 1.823678 12 H 3.230822 1.823678 3.039201 4.291493 2.838095 13 H 4.299377 4.199641 2.411728 3.634979 4.498801 14 H 3.815744 3.733106 3.023598 4.055172 3.593838 15 H 2.678720 4.808091 4.055172 3.023598 2.551190 16 H 3.317357 5.190115 3.634979 2.411728 3.708008 11 12 13 14 15 11 H 0.000000 12 H 3.855991 0.000000 13 H 5.190115 3.708008 0.000000 14 H 4.808091 2.551190 1.742914 0.000000 15 H 3.733106 3.593838 2.863576 2.257534 0.000000 16 H 4.199641 4.498801 2.286707 2.863576 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7068666 3.0195748 2.1086882 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6716987672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000156 -0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676640531 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057418 -0.001126982 0.004719217 2 6 -0.000330094 0.000459427 0.000284855 3 6 0.000238688 0.000716639 -0.000065684 4 6 0.000238688 0.000716639 0.000065684 5 6 -0.000330095 0.000459427 -0.000284855 6 6 0.000057418 -0.001126982 -0.004719217 7 1 -0.000013819 -0.000126633 0.000454921 8 1 -0.000001155 0.000093394 -0.000251030 9 1 -0.000001155 0.000093394 0.000251030 10 1 -0.000033152 -0.000163835 -0.000698566 11 1 -0.000013819 -0.000126633 -0.000454921 12 1 -0.000033152 -0.000163835 0.000698566 13 1 0.000064218 0.000036948 -0.000003562 14 1 0.000017896 0.000111042 -0.000004394 15 1 0.000017896 0.000111042 0.000004394 16 1 0.000064218 0.000036948 0.000003562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719217 RMS 0.001027729 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016217979 at pt 17 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 6.96890 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198317 1.157003 1.661012 2 6 0 -0.438032 0.034035 1.409215 3 6 0 0.207165 -1.185154 0.794165 4 6 0 0.207165 -1.185154 -0.794165 5 6 0 -0.438032 0.034035 -1.409215 6 6 0 0.198317 1.157003 -1.661012 7 1 0 -0.304227 2.016509 2.061936 8 1 0 -1.494966 -0.030666 1.600217 9 1 0 -1.494966 -0.030666 -1.600217 10 1 0 1.248630 1.270265 -1.463294 11 1 0 -0.304227 2.016509 -2.061936 12 1 0 1.248630 1.270265 1.463294 13 1 0 -0.297313 -2.077916 1.143233 14 1 0 1.235445 -1.248264 1.128667 15 1 0 1.235445 -1.248264 -1.128667 16 1 0 -0.297313 -2.077916 -1.143233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 C 2.497439 1.510294 0.000000 4 C 3.393180 2.599535 1.588330 0.000000 5 C 3.330509 2.818430 2.599535 1.510294 0.000000 6 C 3.322025 3.330509 3.393180 2.497439 1.315066 7 H 1.073332 2.091447 3.481294 4.320819 3.999624 8 H 2.069169 1.076001 2.209030 3.156447 3.190294 9 H 3.861785 3.190294 3.156447 2.209030 1.076001 10 H 3.298071 3.553083 3.494259 2.749811 2.091893 11 H 3.853783 3.999624 4.320819 3.481294 2.091447 12 H 1.074745 2.091893 2.749811 3.494259 3.553083 13 H 3.313374 2.133281 1.083223 2.192039 3.315891 14 H 2.672889 2.126858 1.083159 2.181428 3.299343 15 H 3.826651 3.299343 2.181428 1.083159 2.126858 16 H 4.309773 3.315891 2.192039 1.083223 2.133281 6 7 8 9 10 6 C 0.000000 7 H 3.853783 0.000000 8 H 3.861785 2.412876 0.000000 9 H 2.069169 4.361210 3.200434 0.000000 10 H 1.074745 3.923709 4.313333 3.039488 0.000000 11 H 1.073332 4.123871 4.361210 2.412876 1.823902 12 H 3.298071 1.823902 3.039488 4.313333 2.926588 13 H 4.309773 4.196234 2.415459 3.626586 4.515998 14 H 3.826651 3.728314 3.026557 4.047777 3.614059 15 H 2.672889 4.817601 4.047777 3.026557 2.540696 16 H 3.313374 5.199757 3.626586 2.415459 3.701715 11 12 13 14 15 11 H 0.000000 12 H 3.923709 0.000000 13 H 5.199757 3.701715 0.000000 14 H 4.817601 2.540696 1.742952 0.000000 15 H 3.728314 3.614059 2.863425 2.257335 0.000000 16 H 4.196234 4.515998 2.286466 2.863425 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7307952 2.9741194 2.0933023 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3577819760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000140 -0.000083 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677301667 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 5.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026454 -0.001114091 0.004235049 2 6 -0.000297591 0.000503665 0.000104724 3 6 0.000249716 0.000647918 -0.000058218 4 6 0.000249716 0.000647918 0.000058218 5 6 -0.000297591 0.000503665 -0.000104724 6 6 0.000026454 -0.001114091 -0.004235049 7 1 -0.000018980 -0.000108887 0.000391340 8 1 0.000032924 0.000111946 -0.000275852 9 1 0.000032924 0.000111946 0.000275852 10 1 -0.000069143 -0.000178338 -0.000666116 11 1 -0.000018980 -0.000108887 -0.000391340 12 1 -0.000069143 -0.000178338 0.000666116 13 1 0.000059469 0.000034938 -0.000001413 14 1 0.000017152 0.000102849 -0.000001041 15 1 0.000017152 0.000102849 0.000001041 16 1 0.000059469 0.000034938 0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235049 RMS 0.000930217 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021307263 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 7.25933 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198679 1.151490 1.686155 2 6 0 -0.440175 0.035869 1.408971 3 6 0 0.208696 -1.181327 0.793798 4 6 0 0.208696 -1.181327 -0.793798 5 6 0 -0.440175 0.035869 -1.408971 6 6 0 0.198679 1.151490 -1.686155 7 1 0 -0.305647 2.009229 2.088616 8 1 0 -1.500797 -0.024561 1.580307 9 1 0 -1.500797 -0.024561 -1.580307 10 1 0 1.253253 1.260040 -1.509072 11 1 0 -0.305647 2.009229 -2.088616 12 1 0 1.253253 1.260040 1.509072 13 1 0 -0.293281 -2.075468 1.143246 14 1 0 1.237022 -1.241074 1.128759 15 1 0 1.237022 -1.241074 -1.128759 16 1 0 -0.293281 -2.075468 -1.143246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315133 0.000000 3 C 2.497687 1.510311 0.000000 4 C 3.404747 2.598998 1.587595 0.000000 5 C 3.351500 2.817942 2.598998 1.510311 0.000000 6 C 3.372310 3.351500 3.404747 2.497687 1.315133 7 H 1.073329 2.091450 3.481487 4.330416 4.018129 8 H 2.069424 1.076070 2.208861 3.145925 3.172437 9 H 3.865370 3.172437 3.145925 2.208861 1.076070 10 H 3.366510 3.589049 3.514908 2.750089 2.091964 11 H 3.903711 4.018129 4.330416 3.481487 2.091450 12 H 1.074834 2.091964 2.750089 3.514908 3.589049 13 H 3.309084 2.133057 1.083320 2.191713 3.315590 14 H 2.667060 2.126521 1.083154 2.181112 3.299038 15 H 3.837481 3.299038 2.181112 1.083154 2.126521 16 H 4.319814 3.315590 2.191713 1.083320 2.133057 6 7 8 9 10 6 C 0.000000 7 H 3.903711 0.000000 8 H 3.865370 2.413102 0.000000 9 H 2.069424 4.361844 3.160614 0.000000 10 H 1.074834 3.991844 4.333504 3.039747 0.000000 11 H 1.073329 4.177233 4.361844 2.413102 1.824096 12 H 3.366510 1.824096 3.039747 4.333504 3.018145 13 H 4.319814 4.192687 2.419780 3.616912 4.533450 14 H 3.837481 3.723657 3.029760 4.039133 3.635105 15 H 2.667060 4.826573 4.039133 3.029760 2.529915 16 H 3.309084 5.208631 3.616912 2.419780 3.694754 11 12 13 14 15 11 H 0.000000 12 H 3.991844 0.000000 13 H 5.208631 3.694754 0.000000 14 H 4.826573 2.529915 1.743057 0.000000 15 H 3.723657 3.635105 2.863572 2.257519 0.000000 16 H 4.192687 4.533450 2.286491 2.863572 1.743057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7557676 2.9312516 2.0788948 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0742823556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000122 -0.000071 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677908301 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-08 4.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003612 -0.001097821 0.003827307 2 6 -0.000260552 0.000539654 -0.000026139 3 6 0.000253067 0.000588237 -0.000053734 4 6 0.000253067 0.000588237 0.000053734 5 6 -0.000260552 0.000539654 0.000026139 6 6 -0.000003612 -0.001097821 -0.003827307 7 1 -0.000021513 -0.000095272 0.000340993 8 1 0.000068420 0.000126270 -0.000288789 9 1 0.000068420 0.000126270 0.000288789 10 1 -0.000105895 -0.000188781 -0.000632642 11 1 -0.000021513 -0.000095272 -0.000340993 12 1 -0.000105895 -0.000188781 0.000632642 13 1 0.000054050 0.000033320 -0.000000028 14 1 0.000016033 0.000094393 0.000001718 15 1 0.000016033 0.000094393 -0.000001718 16 1 0.000054050 0.000033320 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827307 RMS 0.000849421 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 = 0.000000223 at pt 72 Maximum DWI gradient std dev = 0.027051803 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 7.54977 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198823 1.145709 1.710941 2 6 0 -0.442188 0.038003 1.407944 3 6 0 0.210357 -1.177544 0.793429 4 6 0 0.210357 -1.177544 -0.793429 5 6 0 -0.442188 0.038003 -1.407944 6 6 0 0.198823 1.145709 -1.710941 7 1 0 -0.307413 2.002080 2.113913 8 1 0 -1.506345 -0.017283 1.558184 9 1 0 -1.506345 -0.017283 -1.558184 10 1 0 1.257502 1.248637 -1.555983 11 1 0 -0.307413 2.002080 -2.113913 12 1 0 1.257502 1.248637 1.555983 13 1 0 -0.289366 -2.072880 1.143356 14 1 0 1.238654 -1.233985 1.129027 15 1 0 1.238654 -1.233985 -1.129027 16 1 0 -0.289366 -2.072880 -1.143356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315186 0.000000 3 C 2.497892 1.510298 0.000000 4 C 3.416066 2.597963 1.586857 0.000000 5 C 3.371253 2.815888 2.597963 1.510298 0.000000 6 C 3.421881 3.371253 3.416066 2.497892 1.315186 7 H 1.073328 2.091448 3.481634 4.339440 4.034754 8 H 2.069657 1.076131 2.208647 3.134223 3.151729 9 H 3.866176 3.151729 3.134223 2.208647 1.076131 10 H 3.435722 3.624837 3.535903 2.750338 2.092009 11 H 3.952108 4.034754 4.339440 3.481634 2.091448 12 H 1.074899 2.092009 2.750338 3.535903 3.624837 13 H 3.304511 2.132882 1.083419 2.191457 3.314862 14 H 2.661356 2.126260 1.083147 2.180921 3.298394 15 H 3.848325 3.298394 2.180921 1.083147 2.126260 16 H 4.329509 3.314862 2.191457 1.083419 2.132882 6 7 8 9 10 6 C 0.000000 7 H 3.952108 0.000000 8 H 3.866176 2.413318 0.000000 9 H 2.069657 4.358849 3.116367 0.000000 10 H 1.074899 4.060145 4.351947 3.039969 0.000000 11 H 1.073328 4.227827 4.358849 2.413318 1.824259 12 H 3.435722 1.824259 3.039969 4.351947 3.111966 13 H 4.329509 4.188986 2.424582 3.606221 4.551012 14 H 3.848325 3.719199 3.033077 4.029452 3.656918 15 H 2.661356 4.835194 4.029452 3.033077 2.519139 16 H 3.304511 5.216841 3.606221 2.424582 3.687213 11 12 13 14 15 11 H 0.000000 12 H 4.060145 0.000000 13 H 5.216841 3.687213 0.000000 14 H 4.835194 2.519139 1.743214 0.000000 15 H 3.719199 3.656918 2.863969 2.258054 0.000000 16 H 4.188986 4.551012 2.286713 2.863969 1.743214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7818951 2.8906419 2.0652719 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8175685846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000101 -0.000064 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678468538 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032741 -0.001077543 0.003481015 2 6 -0.000218971 0.000566348 -0.000109927 3 6 0.000249330 0.000537289 -0.000050699 4 6 0.000249330 0.000537289 0.000050699 5 6 -0.000218972 0.000566348 0.000109927 6 6 -0.000032741 -0.001077543 -0.003481015 7 1 -0.000022279 -0.000085089 0.000301548 8 1 0.000101784 0.000136091 -0.000290001 9 1 0.000101784 0.000136091 0.000290001 10 1 -0.000140002 -0.000194940 -0.000596848 11 1 -0.000022279 -0.000085089 -0.000301548 12 1 -0.000140002 -0.000194940 0.000596848 13 1 0.000048186 0.000032040 0.000000700 14 1 0.000014694 0.000085804 0.000003812 15 1 0.000014694 0.000085804 -0.000003812 16 1 0.000048186 0.000032040 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481015 RMS 0.000781298 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032928048 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.84023 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198732 1.139683 1.735428 2 6 0 -0.444011 0.040411 1.406337 3 6 0 0.212105 -1.173796 0.793055 4 6 0 0.212105 -1.173796 -0.793055 5 6 0 -0.444011 0.040411 -1.406337 6 6 0 0.198732 1.139683 -1.735428 7 1 0 -0.309454 1.994995 2.138197 8 1 0 -1.511388 -0.008985 1.534524 9 1 0 -1.511388 -0.008985 -1.534524 10 1 0 1.261188 1.236222 -1.603640 11 1 0 -0.309454 1.994995 -2.138197 12 1 0 1.261188 1.236222 1.603640 13 1 0 -0.285652 -2.070135 1.143526 14 1 0 1.240303 -1.227088 1.129442 15 1 0 1.240303 -1.227088 -1.129442 16 1 0 -0.285652 -2.070135 -1.143526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315226 0.000000 3 C 2.498086 1.510265 0.000000 4 C 3.427184 2.596557 1.586110 0.000000 5 C 3.390016 2.812674 2.596557 1.510265 0.000000 6 C 3.470856 3.390016 3.427184 2.498086 1.315226 7 H 1.073329 2.091441 3.481762 4.348045 4.049966 8 H 2.069858 1.076181 2.208391 3.121672 3.128961 9 H 3.864782 3.128961 3.121672 2.208391 1.076181 10 H 3.505354 3.660277 3.557093 2.750602 2.092032 11 H 3.999348 4.049966 4.348045 3.481762 2.091441 12 H 1.074942 2.092032 2.750602 3.557093 3.660277 13 H 3.299683 2.132733 1.083520 2.191240 3.313802 14 H 2.655879 2.126061 1.083139 2.180832 3.297521 15 H 3.859269 3.297521 2.180832 1.083139 2.126061 16 H 4.338887 3.313802 2.191240 1.083520 2.132733 6 7 8 9 10 6 C 0.000000 7 H 3.999348 0.000000 8 H 3.864782 2.413504 0.000000 9 H 2.069858 4.353098 3.069048 0.000000 10 H 1.074942 4.128437 4.368729 3.040148 0.000000 11 H 1.073329 4.276394 4.353098 2.413504 1.824392 12 H 3.505354 1.824392 3.040148 4.368729 3.207280 13 H 4.338887 4.185119 2.429743 3.594819 4.568549 14 H 3.859269 3.714990 3.036391 4.018992 3.679412 15 H 2.655879 4.843659 4.018992 3.036391 2.508624 16 H 3.299683 5.224515 3.594819 2.429743 3.679187 11 12 13 14 15 11 H 0.000000 12 H 4.128437 0.000000 13 H 5.224515 3.679187 0.000000 14 H 4.843659 2.508624 1.743406 0.000000 15 H 3.714990 3.679412 2.864551 2.258885 0.000000 16 H 4.185119 4.568549 2.287053 2.864551 1.743406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8093279 2.8518629 2.0521989 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5826975096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000080 -0.000062 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678987842 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060544 -0.001053011 0.003182051 2 6 -0.000173747 0.000583460 -0.000151539 3 6 0.000239586 0.000494245 -0.000048087 4 6 0.000239586 0.000494245 0.000048087 5 6 -0.000173747 0.000583460 0.000151539 6 6 -0.000060544 -0.001053011 -0.003182051 7 1 -0.000022084 -0.000077559 0.000270805 8 1 0.000130241 0.000141497 -0.000280550 9 1 0.000130241 0.000141497 0.000280550 10 1 -0.000168857 -0.000196899 -0.000558086 11 1 -0.000022084 -0.000077559 -0.000270805 12 1 -0.000168857 -0.000196899 0.000558086 13 1 0.000042140 0.000031020 0.000000897 14 1 0.000013264 0.000077247 0.000005223 15 1 0.000013264 0.000077247 -0.000005223 16 1 0.000042140 0.000031020 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182051 RMS 0.000722227 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038519897 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 8.13071 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198400 1.133435 1.759701 2 6 0 -0.445595 0.043061 1.404376 3 6 0 0.213899 -1.170058 0.792676 4 6 0 0.213899 -1.170058 -0.792676 5 6 0 -0.445595 0.043061 -1.404376 6 6 0 0.198400 1.133435 -1.759701 7 1 0 -0.311709 1.987893 2.161853 8 1 0 -1.515757 0.000165 1.510015 9 1 0 -1.515757 0.000165 -1.510015 10 1 0 1.264172 1.222961 -1.651690 11 1 0 -0.311709 1.987893 -2.161853 12 1 0 1.264172 1.222961 1.651690 13 1 0 -0.282194 -2.067220 1.143717 14 1 0 1.241937 -1.220444 1.129971 15 1 0 1.241937 -1.220444 -1.129971 16 1 0 -0.282194 -2.067220 -1.143717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315257 0.000000 3 C 2.498290 1.510221 0.000000 4 C 3.438161 2.594924 1.585353 0.000000 5 C 3.408083 2.808752 2.594924 1.510221 0.000000 6 C 3.519401 3.408083 3.438161 2.498290 1.315257 7 H 1.073330 2.091427 3.481891 4.356393 4.064270 8 H 2.070019 1.076218 2.208101 3.108620 3.104957 9 H 3.861822 3.104957 3.108620 2.208101 1.076218 10 H 3.575117 3.695268 3.578343 2.750912 2.092040 11 H 4.045849 4.064270 4.356393 3.481891 2.091427 12 H 1.074965 2.092040 2.750912 3.578343 3.695268 13 H 3.294631 2.132587 1.083622 2.191033 3.312516 14 H 2.650712 2.125914 1.083129 2.180820 3.296533 15 H 3.870390 3.296533 2.180820 1.083129 2.125914 16 H 4.347987 3.312516 2.191033 1.083622 2.132587 6 7 8 9 10 6 C 0.000000 7 H 4.045849 0.000000 8 H 3.861822 2.413646 0.000000 9 H 2.070019 4.345504 3.020029 0.000000 10 H 1.074965 4.196621 4.384017 3.040280 0.000000 11 H 1.073330 4.323706 4.345504 2.413646 1.824496 12 H 3.575117 1.824496 3.040280 4.384017 3.303379 13 H 4.347987 4.181078 2.435146 3.583023 4.585939 14 H 3.870390 3.711067 3.039605 4.008029 3.702480 15 H 2.650712 4.852149 4.008029 3.039605 2.498582 16 H 3.294631 5.231788 3.583023 2.435146 3.670773 11 12 13 14 15 11 H 0.000000 12 H 4.196621 0.000000 13 H 5.231788 3.670773 0.000000 14 H 4.852149 2.498582 1.743615 0.000000 15 H 3.711067 3.702480 2.865251 2.259943 0.000000 16 H 4.181078 4.585939 2.287434 2.865251 1.743615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382398 2.8144519 2.0394318 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3641158890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000060 -0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679469634 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.69D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086338 -0.001024187 0.002917961 2 6 -0.000126558 0.000591199 -0.000157528 3 6 0.000225175 0.000458020 -0.000045284 4 6 0.000225175 0.000458020 0.000045284 5 6 -0.000126558 0.000591199 0.000157528 6 6 -0.000086338 -0.001024187 -0.002917961 7 1 -0.000021527 -0.000071968 0.000246722 8 1 0.000152084 0.000142854 -0.000262190 9 1 0.000152084 0.000142854 0.000262190 10 1 -0.000190858 -0.000195001 -0.000516338 11 1 -0.000021527 -0.000071968 -0.000246722 12 1 -0.000190858 -0.000195001 0.000516338 13 1 0.000036185 0.000030167 0.000000697 14 1 0.000011838 0.000068915 0.000005979 15 1 0.000011838 0.000068915 -0.000005979 16 1 0.000036185 0.000030167 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917961 RMS 0.000669290 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043563129 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.42120 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197831 1.126975 1.783849 2 6 0 -0.446912 0.045920 1.402285 3 6 0 0.215703 -1.166301 0.792297 4 6 0 0.215703 -1.166301 -0.792297 5 6 0 -0.446912 0.045920 -1.402285 6 6 0 0.197831 1.126975 -1.783849 7 1 0 -0.314120 1.980685 2.185251 8 1 0 -1.519345 0.009997 1.485301 9 1 0 -1.519345 0.009997 -1.485301 10 1 0 1.266368 1.209007 -1.699818 11 1 0 -0.314120 1.980685 -2.185251 12 1 0 1.266368 1.209007 1.699818 13 1 0 -0.279025 -2.064123 1.143893 14 1 0 1.243533 -1.214083 1.130576 15 1 0 1.243533 -1.214083 -1.130576 16 1 0 -0.279025 -2.064123 -1.143893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315281 0.000000 3 C 2.498522 1.510174 0.000000 4 C 3.449052 2.593208 1.584593 0.000000 5 C 3.425759 2.804570 2.593208 1.510174 0.000000 6 C 3.567698 3.425759 3.449052 2.498522 1.315281 7 H 1.073331 2.091407 3.482034 4.364634 4.078157 8 H 2.070136 1.076241 2.207788 3.095404 3.080513 9 H 3.857937 3.080513 3.095404 2.207788 1.076241 10 H 3.644782 3.729764 3.599530 2.751287 2.092038 11 H 4.092026 4.078157 4.364634 3.482034 2.091407 12 H 1.074970 2.092038 2.751287 3.599530 3.729764 13 H 3.289383 2.132424 1.083725 2.190815 3.311116 14 H 2.645904 2.125803 1.083120 2.180862 3.295542 15 H 3.881742 3.295542 2.180862 1.083120 2.125803 16 H 4.356853 3.311116 2.190815 1.083725 2.132424 6 7 8 9 10 6 C 0.000000 7 H 4.092026 0.000000 8 H 3.857937 2.413733 0.000000 9 H 2.070136 4.336950 2.970603 0.000000 10 H 1.074970 4.264644 4.398045 3.040368 0.000000 11 H 1.073331 4.370502 4.336950 2.413733 1.824576 12 H 3.644782 1.824576 3.040368 4.398045 3.399635 13 H 4.356853 4.176857 2.440681 3.571138 4.603076 14 H 3.881742 3.707447 3.042646 3.996834 3.725992 15 H 2.645904 4.860817 3.996834 3.042646 2.489161 16 H 3.289383 5.238789 3.571138 2.440681 3.662058 11 12 13 14 15 11 H 0.000000 12 H 4.264644 0.000000 13 H 5.238789 3.662058 0.000000 14 H 4.860817 2.489161 1.743826 0.000000 15 H 3.707447 3.725992 2.866001 2.261153 0.000000 16 H 4.176857 4.603076 2.287786 2.866001 1.743826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8688108 2.7779643 2.0267427 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1562632463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000040 -0.000073 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679915934 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.73D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109327 -0.000991105 0.002678438 2 6 -0.000079542 0.000590101 -0.000135388 3 6 0.000207510 0.000427409 -0.000041980 4 6 0.000207510 0.000427409 0.000041980 5 6 -0.000079542 0.000590101 0.000135388 6 6 -0.000109327 -0.000991105 -0.002678438 7 1 -0.000020961 -0.000067735 0.000227442 8 1 0.000166600 0.000140711 -0.000237112 9 1 0.000166600 0.000140711 0.000237112 10 1 -0.000205319 -0.000189759 -0.000472110 11 1 -0.000020961 -0.000067735 -0.000227442 12 1 -0.000205319 -0.000189759 0.000472110 13 1 0.000030561 0.000029384 0.000000226 14 1 0.000010478 0.000060994 0.000006149 15 1 0.000010478 0.000060994 -0.000006149 16 1 0.000030561 0.000029384 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678438 RMS 0.000620346 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047893493 at pt 48 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.71169 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197037 1.120312 1.807958 2 6 0 -0.447946 0.048955 1.400273 3 6 0 0.217488 -1.162489 0.791919 4 6 0 0.217488 -1.162489 -0.791919 5 6 0 -0.447946 0.048955 -1.400273 6 6 0 0.197037 1.120312 -1.807958 7 1 0 -0.316640 1.973290 2.208716 8 1 0 -1.522102 0.020350 1.460963 9 1 0 -1.522102 0.020350 -1.460963 10 1 0 1.267745 1.194498 -1.747745 11 1 0 -0.316640 1.973290 -2.208716 12 1 0 1.267745 1.194498 1.747745 13 1 0 -0.276154 -2.060836 1.144024 14 1 0 1.245075 -1.208006 1.131219 15 1 0 1.245075 -1.208006 -1.131219 16 1 0 -0.276154 -2.060836 -1.144024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315301 0.000000 3 C 2.498787 1.510130 0.000000 4 C 3.459908 2.591545 1.583839 0.000000 5 C 3.443335 2.800546 2.591545 1.510130 0.000000 6 C 3.615917 3.443335 3.459908 2.498787 1.315301 7 H 1.073332 2.091384 3.482200 4.372896 4.092079 8 H 2.070209 1.076250 2.207465 3.082331 3.056354 9 H 3.853726 3.056354 3.082331 2.207465 1.076250 10 H 3.714155 3.763759 3.620542 2.751732 2.092032 11 H 4.138250 4.092079 4.372896 3.482200 2.091384 12 H 1.074962 2.092032 2.751732 3.620542 3.763759 13 H 3.283964 2.132227 1.083829 2.190567 3.309709 14 H 2.641482 2.125714 1.083112 2.180933 3.294651 15 H 3.893355 3.294651 2.180933 1.083112 2.125714 16 H 4.365525 3.309709 2.190567 1.083829 2.132227 6 7 8 9 10 6 C 0.000000 7 H 4.138250 0.000000 8 H 3.853726 2.413762 0.000000 9 H 2.070209 4.328239 2.921926 0.000000 10 H 1.074962 4.332479 4.411086 3.040413 0.000000 11 H 1.073332 4.417432 4.328239 2.413762 1.824633 12 H 3.714155 1.824633 3.040413 4.411086 3.495490 13 H 4.365525 4.172455 2.446257 3.559449 4.619864 14 H 3.893355 3.704133 3.045466 3.985667 3.749797 15 H 2.641482 4.869781 3.985667 3.045466 2.480452 16 H 3.283964 5.245633 3.559449 2.446257 3.653122 11 12 13 14 15 11 H 0.000000 12 H 4.332479 0.000000 13 H 5.245633 3.653122 0.000000 14 H 4.869781 2.480452 1.744024 0.000000 15 H 3.704133 3.749797 2.866738 2.262439 0.000000 16 H 4.172455 4.619864 2.288047 2.866738 1.744024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9012121 2.7420113 2.0139380 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9540165616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000022 -0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680327929 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128793 -0.000953837 0.002455488 2 6 -0.000034916 0.000580953 -0.000093109 3 6 0.000187960 0.000401148 -0.000038092 4 6 0.000187960 0.000401148 0.000038092 5 6 -0.000034916 0.000580953 0.000093109 6 6 -0.000128793 -0.000953837 -0.002455488 7 1 -0.000020533 -0.000064428 0.000211331 8 1 0.000173887 0.000135716 -0.000207705 9 1 0.000173887 0.000135716 0.000207705 10 1 -0.000212285 -0.000181777 -0.000426295 11 1 -0.000020533 -0.000064428 -0.000211331 12 1 -0.000212285 -0.000181777 0.000426295 13 1 0.000025456 0.000028582 -0.000000399 14 1 0.000009223 0.000053643 0.000005833 15 1 0.000009223 0.000053643 -0.000005833 16 1 0.000025456 0.000028582 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455488 RMS 0.000573957 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051528060 at pt 36 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 9.00218 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196038 1.113450 1.832096 2 6 0 -0.448698 0.052131 1.398522 3 6 0 0.219230 -1.158586 0.791550 4 6 0 0.219230 -1.158586 -0.791550 5 6 0 -0.448698 0.052131 -1.398522 6 6 0 0.196038 1.113450 -1.832096 7 1 0 -0.319230 1.965631 2.232511 8 1 0 -1.524031 0.031077 1.437488 9 1 0 -1.524031 0.031077 -1.437488 10 1 0 1.268313 1.179551 -1.795226 11 1 0 -0.319230 1.965631 -2.232511 12 1 0 1.268313 1.179551 1.795226 13 1 0 -0.273567 -2.057355 1.144084 14 1 0 1.246557 -1.202193 1.131864 15 1 0 1.246557 -1.202193 -1.131864 16 1 0 -0.273567 -2.057355 -1.144084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315320 0.000000 3 C 2.499085 1.510093 0.000000 4 C 3.470764 2.590055 1.583100 0.000000 5 C 3.461066 2.797045 2.590055 1.510093 0.000000 6 C 3.664192 3.461066 3.470764 2.499085 1.315320 7 H 1.073334 2.091358 3.482391 4.381280 4.106415 8 H 2.070238 1.076245 2.207147 3.069670 3.033108 9 H 3.849721 3.033108 3.069670 2.207147 1.076245 10 H 3.783069 3.797266 3.641274 2.752241 2.092026 11 H 4.184823 4.106415 4.381280 3.482391 2.091358 12 H 1.074943 2.092026 2.752241 3.641274 3.797266 13 H 3.278398 2.131981 1.083934 2.190277 3.308391 14 H 2.637446 2.125636 1.083105 2.181014 3.293945 15 H 3.905234 3.293945 2.181014 1.083105 2.125636 16 H 4.374034 3.308391 2.190277 1.083934 2.131981 6 7 8 9 10 6 C 0.000000 7 H 4.184823 0.000000 8 H 3.849721 2.413733 0.000000 9 H 2.070238 4.320062 2.874977 0.000000 10 H 1.074943 4.400100 4.423418 3.040420 0.000000 11 H 1.073334 4.465021 4.320062 2.413733 1.824673 12 H 3.783069 1.824673 3.040420 4.423418 3.590453 13 H 4.374034 4.167874 2.451794 3.548200 4.636216 14 H 3.905234 3.701111 3.048036 3.974756 3.773730 15 H 2.637446 4.879121 3.974756 3.048036 2.472495 16 H 3.278398 5.252418 3.548200 2.451794 3.644028 11 12 13 14 15 11 H 0.000000 12 H 4.400100 0.000000 13 H 5.252418 3.644028 0.000000 14 H 4.879121 2.472495 1.744198 0.000000 15 H 3.701111 3.773730 2.867406 2.263728 0.000000 16 H 4.167874 4.636216 2.288168 2.867406 1.744198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9355925 2.7062852 2.0008690 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7530050222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= 0.000006 -0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680706422 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144239 -0.000912536 0.002243363 2 6 0.000005358 0.000564798 -0.000038791 3 6 0.000167768 0.000377946 -0.000033696 4 6 0.000167768 0.000377946 0.000033696 5 6 0.000005358 0.000564798 0.000038791 6 6 -0.000144239 -0.000912536 -0.002243363 7 1 -0.000020242 -0.000061725 0.000197006 8 1 0.000174679 0.000128570 -0.000176351 9 1 0.000174679 0.000128570 0.000176351 10 1 -0.000212405 -0.000171709 -0.000380031 11 1 -0.000020242 -0.000061725 -0.000197006 12 1 -0.000212405 -0.000171709 0.000380031 13 1 0.000020984 0.000027687 -0.000001076 14 1 0.000008096 0.000046968 0.000005159 15 1 0.000008096 0.000046968 -0.000005159 16 1 0.000020984 0.000027687 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243363 RMS 0.000529251 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054565084 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 9.29266 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194856 1.106391 1.856305 2 6 0 -0.449182 0.055419 1.397179 3 6 0 0.220914 -1.154560 0.791193 4 6 0 0.220914 -1.154560 -0.791193 5 6 0 -0.449182 0.055419 -1.397179 6 6 0 0.194856 1.106391 -1.856305 7 1 0 -0.321859 1.957648 2.256825 8 1 0 -1.525175 0.042053 1.415259 9 1 0 -1.525175 0.042053 -1.415259 10 1 0 1.268119 1.164263 -1.842052 11 1 0 -0.321859 1.957648 -2.256825 12 1 0 1.268119 1.164263 1.842052 13 1 0 -0.271236 -2.053681 1.144056 14 1 0 1.247977 -1.196607 1.132480 15 1 0 1.247977 -1.196607 -1.132480 16 1 0 -0.271236 -2.053681 -1.144056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315341 0.000000 3 C 2.499408 1.510066 0.000000 4 C 3.481641 2.588832 1.582386 0.000000 5 C 3.479150 2.794359 2.588832 1.510066 0.000000 6 C 3.712610 3.479150 3.481641 2.499408 1.315341 7 H 1.073336 2.091333 3.482602 4.389858 4.121460 8 H 2.070228 1.076229 2.206846 3.057637 3.011270 9 H 3.846356 3.011270 3.057637 2.206846 1.076229 10 H 3.851375 3.830310 3.661634 2.752796 2.092025 11 H 4.231958 4.121460 4.389858 3.482602 2.091333 12 H 1.074916 2.092025 2.752796 3.661634 3.830310 13 H 3.272704 2.131675 1.084039 2.189936 3.307241 14 H 2.633777 2.125555 1.083099 2.181088 3.293492 15 H 3.917358 3.293492 2.181088 1.083099 2.125555 16 H 4.382403 3.307241 2.189936 1.084039 2.131675 6 7 8 9 10 6 C 0.000000 7 H 4.231958 0.000000 8 H 3.846356 2.413651 0.000000 9 H 2.070228 4.312966 2.830517 0.000000 10 H 1.074916 4.467469 4.435304 3.040395 0.000000 11 H 1.073336 4.513649 4.312966 2.413651 1.824699 12 H 3.851375 1.824699 3.040395 4.435304 3.684105 13 H 4.382403 4.163121 2.457237 3.537592 4.652055 14 H 3.917358 3.698359 3.050347 3.964294 3.797625 15 H 2.633777 4.888874 3.964294 3.050347 2.465280 16 H 3.272704 5.259212 3.537592 2.457237 3.634828 11 12 13 14 15 11 H 0.000000 12 H 4.467469 0.000000 13 H 5.259212 3.634828 0.000000 14 H 4.888874 2.465280 1.744339 0.000000 15 H 3.698359 3.797625 2.867961 2.264960 0.000000 16 H 4.163121 4.652055 2.288112 2.867961 1.744339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9720682 2.6705747 1.9874386 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5498336710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000008 -0.000120 0.000000 Rot= 1.000000 0.000000 0.000000 0.000115 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681052132 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155472 -0.000867519 0.002038345 2 6 0.000039840 0.000542945 0.000019867 3 6 0.000147982 0.000356532 -0.000028968 4 6 0.000147982 0.000356532 0.000028968 5 6 0.000039840 0.000542945 -0.000019867 6 6 -0.000155472 -0.000867519 -0.002038345 7 1 -0.000020003 -0.000059382 0.000183369 8 1 0.000170201 0.000119983 -0.000145212 9 1 0.000170201 0.000119983 0.000145212 10 1 -0.000206835 -0.000160220 -0.000334529 11 1 -0.000020003 -0.000059382 -0.000183369 12 1 -0.000206835 -0.000160220 0.000334529 13 1 0.000017187 0.000026647 -0.000001720 14 1 0.000007100 0.000041014 0.000004264 15 1 0.000007100 0.000041014 -0.000004264 16 1 0.000017187 0.000026647 0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038345 RMS 0.000485771 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 = 0.000000174 at pt 37 Maximum DWI gradient std dev = 0.057028349 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 9.58315 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193518 1.099135 1.880605 2 6 0 -0.449419 0.058793 1.396346 3 6 0 0.222530 -1.150384 0.790853 4 6 0 0.222530 -1.150384 -0.790853 5 6 0 -0.449419 0.058793 -1.396346 6 6 0 0.193518 1.099135 -1.880605 7 1 0 -0.324502 1.949298 2.281768 8 1 0 -1.525605 0.053180 1.394532 9 1 0 -1.525605 0.053180 -1.394532 10 1 0 1.267234 1.148705 -1.888059 11 1 0 -0.324502 1.949298 -2.281768 12 1 0 1.267234 1.148705 1.888059 13 1 0 -0.269127 -2.049818 1.143928 14 1 0 1.249338 -1.191201 1.133042 15 1 0 1.249338 -1.191201 -1.133042 16 1 0 -0.269127 -2.049818 -1.143928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315365 0.000000 3 C 2.499747 1.510048 0.000000 4 C 3.492544 2.587946 1.581707 0.000000 5 C 3.497726 2.792693 2.587946 1.510048 0.000000 6 C 3.761209 3.497726 3.492544 2.499747 1.315365 7 H 1.073338 2.091312 3.482829 4.398667 4.137407 8 H 2.070187 1.076203 2.206574 3.046383 2.991189 9 H 3.843947 2.991189 3.046383 2.206574 1.076203 10 H 3.918948 3.862917 3.681547 2.753375 2.092029 11 H 4.279774 4.137407 4.398667 3.482829 2.091312 12 H 1.074886 2.092029 2.753375 3.681547 3.862917 13 H 3.266901 2.131305 1.084145 2.189540 3.306318 14 H 2.630446 2.125462 1.083095 2.181140 3.293336 15 H 3.929690 3.293336 2.181140 1.083095 2.125462 16 H 4.390643 3.306318 2.189540 1.084145 2.131305 6 7 8 9 10 6 C 0.000000 7 H 4.279774 0.000000 8 H 3.843947 2.413524 0.000000 9 H 2.070187 4.307330 2.789063 0.000000 10 H 1.074886 4.534538 4.446969 3.040345 0.000000 11 H 1.073338 4.563536 4.307330 2.413524 1.824714 12 H 3.918948 1.824714 3.040345 4.446969 3.776119 13 H 4.390643 4.158206 2.462548 3.527764 4.667322 14 H 3.929690 3.695846 3.052404 3.954418 3.821326 15 H 2.630446 4.899044 3.954418 3.052404 2.458766 16 H 3.266901 5.266060 3.527764 2.462548 3.625560 11 12 13 14 15 11 H 0.000000 12 H 4.534538 0.000000 13 H 5.266060 3.625560 0.000000 14 H 4.899044 2.458766 1.744442 0.000000 15 H 3.695846 3.821326 2.868371 2.266084 0.000000 16 H 4.158206 4.667322 2.287856 2.868371 1.744442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0107176 2.6347688 1.9736020 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3422206870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000019 -0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681365866 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-08 3.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162618 -0.000819325 0.001838406 2 6 0.000067768 0.000516917 0.000076195 3 6 0.000129394 0.000335725 -0.000024132 4 6 0.000129394 0.000335725 0.000024132 5 6 0.000067768 0.000516917 -0.000076195 6 6 -0.000162618 -0.000819325 -0.001838406 7 1 -0.000019701 -0.000057193 0.000169647 8 1 0.000162004 0.000110624 -0.000116031 9 1 0.000162004 0.000110624 0.000116031 10 1 -0.000197113 -0.000147948 -0.000290895 11 1 -0.000019701 -0.000057193 -0.000169647 12 1 -0.000197113 -0.000147948 0.000290895 13 1 0.000014039 0.000025437 -0.000002270 14 1 0.000006227 0.000035764 0.000003284 15 1 0.000006227 0.000035764 -0.000003284 16 1 0.000014039 0.000025437 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838406 RMS 0.000443332 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059181350 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 9.87363 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192048 1.091685 1.904989 2 6 0 -0.449436 0.062233 1.396079 3 6 0 0.224076 -1.146038 0.790533 4 6 0 0.224076 -1.146038 -0.790533 5 6 0 -0.449436 0.062233 -1.396079 6 6 0 0.192048 1.091685 -1.904989 7 1 0 -0.327145 1.940558 2.307372 8 1 0 -1.525406 0.064393 1.375435 9 1 0 -1.525406 0.064393 -1.375435 10 1 0 1.265741 1.132923 -1.933138 11 1 0 -0.327145 1.940558 -2.307372 12 1 0 1.265741 1.132923 1.933138 13 1 0 -0.267197 -2.045774 1.143696 14 1 0 1.250648 -1.185926 1.133535 15 1 0 1.250648 -1.185926 -1.133535 16 1 0 -0.267197 -2.045774 -1.143696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.500088 1.510041 0.000000 4 C 3.503465 2.587433 1.581066 0.000000 5 C 3.516862 2.792157 2.587433 1.510041 0.000000 6 C 3.809979 3.516862 3.503465 2.500088 1.315394 7 H 1.073340 2.091295 3.483061 4.407713 4.154348 8 H 2.070122 1.076170 2.206341 3.035992 2.973046 9 H 3.842676 2.973046 3.035992 2.206341 1.076170 10 H 3.985691 3.895111 3.700961 2.753956 2.092042 11 H 4.328295 4.154348 4.407713 3.483061 2.091295 12 H 1.074853 2.092042 2.753956 3.700961 3.895111 13 H 3.261000 2.130869 1.084250 2.189090 3.305656 14 H 2.627411 2.125351 1.083093 2.181164 3.293498 15 H 3.942179 3.293498 2.181164 1.083093 2.125351 16 H 4.398753 3.305656 2.189090 1.084250 2.130869 6 7 8 9 10 6 C 0.000000 7 H 4.328295 0.000000 8 H 3.842676 2.413365 0.000000 9 H 2.070122 4.303358 2.750869 0.000000 10 H 1.074853 4.601248 4.458577 3.040278 0.000000 11 H 1.073340 4.614744 4.303358 2.413365 1.824722 12 H 3.985691 1.824722 3.040278 4.458577 3.866275 13 H 4.398753 4.153141 2.467711 3.518794 4.681978 14 H 3.942179 3.693538 3.054224 3.945212 3.844707 15 H 2.627411 4.909600 3.945212 3.054224 2.452887 16 H 3.261000 5.272979 3.518794 2.467711 3.616246 11 12 13 14 15 11 H 0.000000 12 H 4.601248 0.000000 13 H 5.272979 3.616246 0.000000 14 H 4.909600 2.452887 1.744503 0.000000 15 H 3.693538 3.844707 2.868617 2.267069 0.000000 16 H 4.153141 4.681978 2.287391 2.868617 1.744503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0515829 2.5988499 1.9593625 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1290236634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000028 -0.000159 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681648582 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 4.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166069 -0.000768691 0.001642802 2 6 0.000089100 0.000488320 0.000125204 3 6 0.000112502 0.000314536 -0.000019413 4 6 0.000112502 0.000314536 0.000019413 5 6 0.000089100 0.000488320 -0.000125204 6 6 -0.000166069 -0.000768691 -0.001642802 7 1 -0.000019243 -0.000054977 0.000155396 8 1 0.000151736 0.000101069 -0.000089975 9 1 0.000151736 0.000101069 0.000089975 10 1 -0.000184951 -0.000135452 -0.000249967 11 1 -0.000019243 -0.000054977 -0.000155396 12 1 -0.000184951 -0.000135452 0.000249967 13 1 0.000011466 0.000024049 -0.000002689 14 1 0.000005459 0.000031146 0.000002332 15 1 0.000005459 0.000031146 -0.000002332 16 1 0.000011466 0.000024049 0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642802 RMS 0.000401919 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061334244 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 10.16411 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190465 1.084039 1.929437 2 6 0 -0.449262 0.065728 1.396385 3 6 0 0.225557 -1.141513 0.790235 4 6 0 0.225557 -1.141513 -0.790235 5 6 0 -0.449262 0.065728 -1.396385 6 6 0 0.190465 1.084039 -1.929437 7 1 0 -0.329781 1.931421 2.333605 8 1 0 -1.524663 0.075659 1.357972 9 1 0 -1.524663 0.075659 -1.357972 10 1 0 1.263720 1.116938 -1.977238 11 1 0 -0.329781 1.931421 -2.333605 12 1 0 1.263720 1.116938 1.977238 13 1 0 -0.265408 -2.041558 1.143360 14 1 0 1.251914 -1.180739 1.133951 15 1 0 1.251914 -1.180739 -1.133951 16 1 0 -0.265408 -2.041558 -1.143360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315429 0.000000 3 C 2.500419 1.510042 0.000000 4 C 3.514388 2.587299 1.580469 0.000000 5 C 3.536566 2.792770 2.587299 1.510042 0.000000 6 C 3.858874 3.536566 3.514388 2.500419 1.315429 7 H 1.073342 2.091284 3.483291 4.416978 4.172279 8 H 2.070040 1.076132 2.206151 3.026478 2.956868 9 H 3.842597 2.956868 3.026478 2.206151 1.076132 10 H 4.051551 3.926917 3.719850 2.754516 2.092066 11 H 4.377469 4.172279 4.416978 3.483291 2.091284 12 H 1.074822 2.092066 2.754516 3.719850 3.926917 13 H 3.255010 2.130370 1.084355 2.188588 3.305263 14 H 2.624632 2.125218 1.083092 2.181155 3.293976 15 H 3.954775 3.293976 2.181155 1.083092 2.125218 16 H 4.406729 3.305263 2.188588 1.084355 2.130370 6 7 8 9 10 6 C 0.000000 7 H 4.377469 0.000000 8 H 3.842597 2.413184 0.000000 9 H 2.070040 4.301085 2.715944 0.000000 10 H 1.074822 4.667546 4.470230 3.040202 0.000000 11 H 1.073342 4.667209 4.301085 2.413184 1.824726 12 H 4.051551 1.824726 3.040202 4.470230 3.954475 13 H 4.406729 4.147938 2.472728 3.510697 4.696005 14 H 3.954775 3.691405 3.055831 3.936699 3.867681 15 H 2.624632 4.920492 3.936699 3.055831 2.447569 16 H 3.255010 5.279961 3.510697 2.472728 3.606893 11 12 13 14 15 11 H 0.000000 12 H 4.667546 0.000000 13 H 5.279961 3.606893 0.000000 14 H 4.920492 2.447569 1.744524 0.000000 15 H 3.691405 3.867681 2.868697 2.267902 0.000000 16 H 4.147938 4.696005 2.286721 2.868697 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0946778 2.5628759 1.9447616 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9101265984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000034 -0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722983. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681901361 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 9.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 4.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166380 -0.000716462 0.001451629 2 6 0.000104390 0.000458629 0.000163985 3 6 0.000097508 0.000292263 -0.000014998 4 6 0.000097508 0.000292263 0.000014998 5 6 0.000104390 0.000458629 -0.000163985 6 6 -0.000166380 -0.000716462 -0.001451629 7 1 -0.000018584 -0.000052573 0.000140481 8 1 0.000140885 0.000091748 -0.000067579 9 1 0.000140885 0.000091748 0.000067579 10 1 -0.000171958 -0.000123158 -0.000212209 11 1 -0.000018584 -0.000052573 -0.000140481 12 1 -0.000171958 -0.000123158 0.000212209 13 1 0.000009366 0.000022496 -0.000002962 14 1 0.000004772 0.000027057 0.000001486 15 1 0.000004772 0.000027057 -0.000001486 16 1 0.000009366 0.000022496 0.000002962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451629 RMS 0.000361612 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.063886932 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 10.45459 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188784 1.076198 1.953917 2 6 0 -0.448921 0.069273 1.397236 3 6 0 0.226980 -1.136807 0.789958 4 6 0 0.226980 -1.136807 -0.789958 5 6 0 -0.448921 0.069273 -1.397236 6 6 0 0.188784 1.076198 -1.953917 7 1 0 -0.332410 1.921898 2.360386 8 1 0 -1.523451 0.086978 1.342049 9 1 0 -1.523451 0.086978 -1.342049 10 1 0 1.261241 1.100745 -2.020366 11 1 0 -0.332410 1.921898 -2.360386 12 1 0 1.261241 1.100745 2.020366 13 1 0 -0.263730 -2.037178 1.142929 14 1 0 1.253148 -1.175603 1.134292 15 1 0 1.253148 -1.175603 -1.134292 16 1 0 -0.263730 -2.037178 -1.142929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315469 0.000000 3 C 2.500730 1.510052 0.000000 4 C 3.525294 2.587525 1.579916 0.000000 5 C 3.556795 2.794473 2.587525 1.510052 0.000000 6 C 3.907833 3.556795 3.525294 2.500730 1.315469 7 H 1.073345 2.091280 3.483509 4.426427 4.191124 8 H 2.069949 1.076092 2.206006 3.017799 2.942553 9 H 3.843657 2.942553 3.017799 2.206006 1.076092 10 H 4.116514 3.958357 3.738215 2.755039 2.092099 11 H 4.427195 4.191124 4.426427 3.483509 2.091280 12 H 1.074793 2.092099 2.755039 3.738215 3.958357 13 H 3.248935 2.129813 1.084459 2.188039 3.305127 14 H 2.622072 2.125064 1.083094 2.181115 3.294752 15 H 3.967431 3.294752 2.181115 1.083094 2.125064 16 H 4.414559 3.305127 2.188039 1.084459 2.129813 6 7 8 9 10 6 C 0.000000 7 H 4.427195 0.000000 8 H 3.843657 2.412990 0.000000 9 H 2.069949 4.300411 2.684099 0.000000 10 H 1.074793 4.733391 4.481972 3.040123 0.000000 11 H 1.073345 4.720771 4.300411 2.412990 1.824727 12 H 4.116514 1.824727 3.040123 4.481972 4.040731 13 H 4.414559 4.142608 2.477617 3.503434 4.709409 14 H 3.967431 3.689419 3.057250 3.928853 3.890205 15 H 2.622072 4.931661 3.928853 3.057250 2.442735 16 H 3.248935 5.286985 3.503434 2.477617 3.597498 11 12 13 14 15 11 H 0.000000 12 H 4.733391 0.000000 13 H 5.286985 3.597498 0.000000 14 H 4.931661 2.442735 1.744507 0.000000 15 H 3.689419 3.890205 2.868617 2.268584 0.000000 16 H 4.142608 4.709409 2.285857 2.868617 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1400003 2.5269535 1.9298651 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6861964800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000039 -0.000195 0.000000 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682125364 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698992. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 9.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164147 -0.000663433 0.001265412 2 6 0.000114562 0.000428994 0.000191678 3 6 0.000084368 0.000268529 -0.000011007 4 6 0.000084368 0.000268529 0.000011007 5 6 0.000114562 0.000428994 -0.000191678 6 6 -0.000164147 -0.000663433 -0.001265412 7 1 -0.000017730 -0.000049855 0.000124997 8 1 0.000130556 0.000082918 -0.000048823 9 1 0.000130556 0.000082918 0.000048823 10 1 -0.000159388 -0.000111332 -0.000177713 11 1 -0.000017730 -0.000049855 -0.000124997 12 1 -0.000159388 -0.000111332 0.000177713 13 1 0.000007637 0.000020794 -0.000003093 14 1 0.000004142 0.000023386 0.000000786 15 1 0.000004142 0.000023386 -0.000000786 16 1 0.000007637 0.000020794 0.000003092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265412 RMS 0.000322541 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067314070 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 10.74508 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187014 1.068161 1.978394 2 6 0 -0.448434 0.072870 1.398580 3 6 0 0.228355 -1.131925 0.789702 4 6 0 0.228355 -1.131925 -0.789702 5 6 0 -0.448434 0.072870 -1.398580 6 6 0 0.187014 1.068161 -1.978394 7 1 0 -0.335039 1.912007 2.387611 8 1 0 -1.521832 0.098373 1.327511 9 1 0 -1.521832 0.098373 -1.327511 10 1 0 1.258358 1.084325 -2.062570 11 1 0 -0.335039 1.912007 -2.387611 12 1 0 1.258358 1.084325 2.062570 13 1 0 -0.262137 -2.032642 1.142409 14 1 0 1.254359 -1.170490 1.134563 15 1 0 1.254359 -1.170490 -1.134563 16 1 0 -0.262137 -2.032642 -1.142409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315516 0.000000 3 C 2.501014 1.510068 0.000000 4 C 3.536162 2.588079 1.579404 0.000000 5 C 3.577478 2.797160 2.588079 1.510068 0.000000 6 C 3.956787 3.577478 3.536162 2.501014 1.315516 7 H 1.073347 2.091283 3.483711 4.436017 4.210763 8 H 2.069853 1.076051 2.205907 3.009880 2.929916 9 H 3.845731 2.929916 3.009880 2.205907 1.076051 10 H 4.180601 3.989453 3.756078 2.755514 2.092143 11 H 4.477344 4.210763 4.436017 3.483711 2.091283 12 H 1.074768 2.092143 2.755514 3.756078 3.989453 13 H 3.242774 2.129204 1.084563 2.187448 3.305225 14 H 2.619701 2.124889 1.083098 2.181048 3.295795 15 H 3.980111 3.295795 2.181048 1.083098 2.124889 16 H 4.422231 3.305225 2.187448 1.084563 2.129204 6 7 8 9 10 6 C 0.000000 7 H 4.477344 0.000000 8 H 3.845731 2.412791 0.000000 9 H 2.069853 4.301148 2.655022 0.000000 10 H 1.074768 4.798758 4.493797 3.040045 0.000000 11 H 1.073347 4.775221 4.301148 2.412791 1.824726 12 H 4.180601 1.824726 3.040045 4.493797 4.125140 13 H 4.422231 4.137161 2.482402 3.496936 4.722211 14 H 3.980111 3.687561 3.058509 3.921615 3.912272 15 H 2.619701 4.943044 3.921615 3.058509 2.438320 16 H 3.242774 5.294016 3.496936 2.482402 3.588047 11 12 13 14 15 11 H 0.000000 12 H 4.798758 0.000000 13 H 5.294016 3.588047 0.000000 14 H 4.943044 2.438320 1.744456 0.000000 15 H 3.687561 3.912272 2.868391 2.269127 0.000000 16 H 4.137161 4.722211 2.284818 2.868391 1.744456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1875442 2.4912106 1.9147486 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4583679421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000043 -0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682321770 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.56D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159906 -0.000610217 0.001084786 2 6 0.000120639 0.000400121 0.000209016 3 6 0.000072869 0.000243259 -0.000007496 4 6 0.000072869 0.000243259 0.000007496 5 6 0.000120639 0.000400121 -0.000209016 6 6 -0.000159906 -0.000610217 -0.001084786 7 1 -0.000016722 -0.000046750 0.000109172 8 1 0.000121393 0.000074672 -0.000033312 9 1 0.000121393 0.000074672 0.000033312 10 1 -0.000148012 -0.000100080 -0.000146285 11 1 -0.000016722 -0.000046750 -0.000109172 12 1 -0.000148012 -0.000100080 0.000146285 13 1 0.000006188 0.000018964 -0.000003099 14 1 0.000003550 0.000020031 0.000000237 15 1 0.000003550 0.000020031 -0.000000237 16 1 0.000006188 0.000018964 0.000003099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084786 RMS 0.000284863 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072161890 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 11.03557 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185156 1.059926 2.002837 2 6 0 -0.447816 0.076526 1.400352 3 6 0 0.229694 -1.126873 0.789466 4 6 0 0.229694 -1.126873 -0.789466 5 6 0 -0.447816 0.076526 -1.400352 6 6 0 0.185156 1.059926 -2.002837 7 1 0 -0.337680 1.901770 2.415172 8 1 0 -1.519849 0.109880 1.314175 9 1 0 -1.519849 0.109880 -1.314175 10 1 0 1.255110 1.067645 -2.103922 11 1 0 -0.337680 1.901770 -2.415172 12 1 0 1.255110 1.067645 2.103922 13 1 0 -0.260614 -2.027956 1.141811 14 1 0 1.255554 -1.165384 1.134775 15 1 0 1.255554 -1.165384 -1.134775 16 1 0 -0.260614 -2.027956 -1.141811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 C 2.501268 1.510090 0.000000 4 C 3.546975 2.588917 1.578932 0.000000 5 C 3.598531 2.800705 2.588917 1.510090 0.000000 6 C 4.005674 3.598531 3.546975 2.501268 1.315567 7 H 1.073349 2.091292 3.483893 4.445705 4.231060 8 H 2.069755 1.076008 2.205851 3.002626 2.918737 9 H 3.848661 2.918737 3.002626 2.205851 1.076008 10 H 4.243858 4.020226 3.773471 2.755936 2.092196 11 H 4.527787 4.231060 4.445705 3.483893 2.091292 12 H 1.074746 2.092196 2.755936 3.773471 4.020226 13 H 3.236524 2.128552 1.084665 2.186820 3.305523 14 H 2.617496 2.124698 1.083103 2.180958 3.297072 15 H 3.992789 3.297072 2.180958 1.083103 2.124698 16 H 4.429733 3.305523 2.186820 1.084665 2.128552 6 7 8 9 10 6 C 0.000000 7 H 4.527787 0.000000 8 H 3.848661 2.412589 0.000000 9 H 2.069755 4.303070 2.628349 0.000000 10 H 1.074746 4.863636 4.505674 3.039969 0.000000 11 H 1.073349 4.830343 4.303070 2.412589 1.824724 12 H 4.243858 1.824724 3.039969 4.505674 4.207845 13 H 4.429733 4.131602 2.487112 3.491115 4.734443 14 H 3.992789 3.685816 3.059632 3.914910 3.933901 15 H 2.617496 4.954588 3.914910 3.059632 2.434269 16 H 3.236524 5.301020 3.491115 2.487112 3.578523 11 12 13 14 15 11 H 0.000000 12 H 4.863636 0.000000 13 H 5.301020 3.578523 0.000000 14 H 4.954588 2.434269 1.744376 0.000000 15 H 3.685816 3.933901 2.868038 2.269550 0.000000 16 H 4.131602 4.734443 2.283622 2.868038 1.744376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2373092 2.4557733 1.8994859 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2279392516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000047 -0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 0.000131 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682491733 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.67D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154073 -0.000557176 0.000910290 2 6 0.000123543 0.000372297 0.000217622 3 6 0.000062721 0.000216582 -0.000004459 4 6 0.000062721 0.000216582 0.000004459 5 6 0.000123543 0.000372297 -0.000217622 6 6 -0.000154073 -0.000557176 -0.000910290 7 1 -0.000015606 -0.000043239 0.000093270 8 1 0.000113615 0.000066979 -0.000020480 9 1 0.000113615 0.000066979 0.000020480 10 1 -0.000138134 -0.000089387 -0.000117573 11 1 -0.000015606 -0.000043239 -0.000093270 12 1 -0.000138134 -0.000089387 0.000117573 13 1 0.000004952 0.000017028 -0.000003001 14 1 0.000002982 0.000016916 -0.000000178 15 1 0.000002982 0.000016916 0.000000178 16 1 0.000004952 0.000017028 0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910290 RMS 0.000248750 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079087441 at pt 95 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 11.32607 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183212 1.051490 2.027219 2 6 0 -0.447077 0.080248 1.402490 3 6 0 0.231007 -1.121662 0.789248 4 6 0 0.231007 -1.121662 -0.789248 5 6 0 -0.447077 0.080248 -1.402490 6 6 0 0.183212 1.051490 -2.027219 7 1 0 -0.340342 1.891208 2.442968 8 1 0 -1.517531 0.121541 1.301863 9 1 0 -1.517531 0.121541 -1.301863 10 1 0 1.251520 1.050674 -2.144502 11 1 0 -0.340342 1.891208 -2.442968 12 1 0 1.251520 1.050674 2.144502 13 1 0 -0.259148 -2.023125 1.141144 14 1 0 1.256742 -1.160272 1.134937 15 1 0 1.256742 -1.160272 -1.134937 16 1 0 -0.259148 -2.023125 -1.141144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315623 0.000000 3 C 2.501489 1.510116 0.000000 4 C 3.557718 2.590000 1.578496 0.000000 5 C 3.619873 2.804981 2.590000 1.510116 0.000000 6 C 4.054437 3.619873 3.557718 2.501489 1.315623 7 H 1.073351 2.091307 3.484052 4.455451 4.251885 8 H 2.069655 1.075966 2.205836 2.995945 2.908798 9 H 3.852288 2.908798 2.995945 2.205836 1.075966 10 H 4.306336 4.050693 3.790432 2.756302 2.092258 11 H 4.578407 4.251885 4.455451 3.484052 2.091307 12 H 1.074727 2.092258 2.756302 3.790432 4.050693 13 H 3.230181 2.127862 1.084766 2.186161 3.305990 14 H 2.615440 2.124494 1.083109 2.180851 3.298549 15 H 4.005445 3.298549 2.180851 1.083109 2.124494 16 H 4.437056 3.305990 2.186161 1.084766 2.127862 6 7 8 9 10 6 C 0.000000 7 H 4.578407 0.000000 8 H 3.852288 2.412388 0.000000 9 H 2.069655 4.305956 2.603726 0.000000 10 H 1.074727 4.928022 4.517562 3.039897 0.000000 11 H 1.073351 4.885937 4.305956 2.412388 1.824721 12 H 4.306336 1.824721 3.039897 4.517562 4.289003 13 H 4.437056 4.125935 2.491777 3.485887 4.746138 14 H 4.005445 3.684177 3.060638 3.908661 3.955126 15 H 2.615440 4.966248 3.908661 3.060638 2.430541 16 H 3.230181 5.307962 3.485887 2.491777 3.568905 11 12 13 14 15 11 H 0.000000 12 H 4.928022 0.000000 13 H 5.307962 3.568905 0.000000 14 H 4.966248 2.430541 1.744270 0.000000 15 H 3.684177 3.955126 2.867574 2.269873 0.000000 16 H 4.125935 4.746138 2.282288 2.867574 1.744270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2893051 2.4207521 1.8841423 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9961484081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000051 -0.000237 0.000000 Rot= 1.000000 0.000000 0.000000 0.000134 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682636360 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 9.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.73D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.000146940 -0.000504441 0.000742269 2 6 0.000123996 0.000345497 0.000219370 3 6 0.000053631 0.000188730 -0.000001860 4 6 0.000053631 0.000188730 0.000001860 5 6 0.000123996 0.000345497 -0.000219370 6 6 -0.000146940 -0.000504441 -0.000742269 7 1 -0.000014423 -0.000039347 0.000077517 8 1 0.000107155 0.000059740 -0.000009756 9 1 0.000107155 0.000059740 0.000009756 10 1 -0.000129729 -0.000079165 -0.000091185 11 1 -0.000014423 -0.000039347 -0.000077517 12 1 -0.000129729 -0.000079165 0.000091185 13 1 0.000003881 0.000015000 -0.000002822 14 1 0.000002427 0.000013987 -0.000000485 15 1 0.000002427 0.000013987 0.000000485 16 1 0.000003881 0.000015000 0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742269 RMS 0.000214394 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.088999873 at pt 95 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 11.61657 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181180 1.042853 2.051517 2 6 0 -0.446225 0.084044 1.404938 3 6 0 0.232303 -1.116299 0.789046 4 6 0 0.232303 -1.116299 -0.789046 5 6 0 -0.446225 0.084044 -1.404938 6 6 0 0.181180 1.042853 -2.051517 7 1 0 -0.343038 1.880341 2.470916 8 1 0 -1.514897 0.133395 1.290421 9 1 0 -1.514897 0.133395 -1.290421 10 1 0 1.247605 1.033379 -2.184381 11 1 0 -0.343038 1.880341 -2.470916 12 1 0 1.247605 1.033379 2.184381 13 1 0 -0.257733 -2.018152 1.140416 14 1 0 1.257928 -1.155149 1.135058 15 1 0 1.257928 -1.155149 -1.135058 16 1 0 -0.257733 -2.018152 -1.140416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315682 0.000000 3 C 2.501677 1.510148 0.000000 4 C 3.568382 2.591291 1.578092 0.000000 5 C 3.641433 2.809876 2.591291 1.510148 0.000000 6 C 4.103034 3.641433 3.568382 2.501677 1.315682 7 H 1.073353 2.091325 3.484187 4.465224 4.273122 8 H 2.069555 1.075922 2.205860 2.989753 2.899905 9 H 3.856467 2.899905 2.989753 2.205860 1.075922 10 H 4.368087 4.080871 3.806997 2.756613 2.092326 11 H 4.629102 4.273122 4.465224 3.484187 2.091325 12 H 1.074712 2.092326 2.756613 3.806997 4.080871 13 H 3.223741 2.127141 1.084866 2.185475 3.306597 14 H 2.613523 2.124282 1.083116 2.180732 3.300199 15 H 4.018067 3.300199 2.180732 1.083116 2.124282 16 H 4.444191 3.306597 2.185475 1.084866 2.127141 6 7 8 9 10 6 C 0.000000 7 H 4.629102 0.000000 8 H 3.856467 2.412186 0.000000 9 H 2.069555 4.309608 2.580841 0.000000 10 H 1.074712 4.991921 4.529419 3.039828 0.000000 11 H 1.073353 4.941831 4.309608 2.412186 1.824718 12 H 4.368087 1.824718 3.039828 4.529419 4.368762 13 H 4.444191 4.120164 2.496420 3.481175 4.757327 14 H 4.018067 3.682637 3.061543 3.902800 3.975982 15 H 2.613523 4.977986 3.902800 3.061543 2.427106 16 H 3.223741 5.314814 3.481175 2.496420 3.559178 11 12 13 14 15 11 H 0.000000 12 H 4.991921 0.000000 13 H 5.314814 3.559178 0.000000 14 H 4.977986 2.427106 1.744142 0.000000 15 H 3.682637 3.975982 2.867017 2.270115 0.000000 16 H 4.120164 4.757327 2.280833 2.867017 1.744142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3435531 2.3862354 1.8687714 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7640545935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000055 -0.000249 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682756693 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 9.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.76D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.000138696 -0.000451983 0.000580851 2 6 0.000122515 0.000319533 0.000215957 3 6 0.000045339 0.000159938 0.000000356 4 6 0.000045339 0.000159938 -0.000000356 5 6 0.000122515 0.000319533 -0.000215957 6 6 -0.000138696 -0.000451983 -0.000580851 7 1 -0.000013198 -0.000035121 0.000062082 8 1 0.000101811 0.000052833 -0.000000652 9 1 0.000101811 0.000052833 0.000000652 10 1 -0.000122596 -0.000069299 -0.000066761 11 1 -0.000013198 -0.000035121 -0.000062082 12 1 -0.000122596 -0.000069299 0.000066761 13 1 0.000002944 0.000012894 -0.000002578 14 1 0.000001881 0.000011205 -0.000000711 15 1 0.000001881 0.000011205 0.000000711 16 1 0.000002944 0.000012894 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580851 RMS 0.000182039 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 = 0.000000133 at pt 17 Maximum DWI gradient std dev = 0.103333119 at pt 142 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 11.90707 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179056 1.034013 2.075714 2 6 0 -0.445264 0.087921 1.407647 3 6 0 0.233590 -1.110793 0.788859 4 6 0 0.233590 -1.110793 -0.788859 5 6 0 -0.445264 0.087921 -1.407647 6 6 0 0.179056 1.034013 -2.075714 7 1 0 -0.345777 1.869187 2.498944 8 1 0 -1.511958 0.145475 1.279717 9 1 0 -1.511958 0.145475 -1.279717 10 1 0 1.243371 1.015732 -2.223624 11 1 0 -0.345777 1.869187 -2.498944 12 1 0 1.243371 1.015732 2.223624 13 1 0 -0.256365 -2.013039 1.139634 14 1 0 1.259117 -1.150011 1.135145 15 1 0 1.259117 -1.150011 -1.135145 16 1 0 -0.256365 -2.013039 -1.139634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315743 0.000000 3 C 2.501831 1.510184 0.000000 4 C 3.578959 2.592758 1.577718 0.000000 5 C 3.663151 2.815294 2.592758 1.510184 0.000000 6 C 4.151428 3.663151 3.578959 2.501831 1.315743 7 H 1.073354 2.091347 3.484298 4.474996 4.294678 8 H 2.069454 1.075878 2.205921 2.983983 2.891898 9 H 3.861081 2.891898 2.983983 2.205921 1.075878 10 H 4.429155 4.110773 3.823195 2.756867 2.092401 11 H 4.679793 4.294678 4.474996 3.484298 2.091347 12 H 1.074699 2.092401 2.756867 3.823195 4.110773 13 H 3.217198 2.126393 1.084965 2.184764 3.307319 14 H 2.611736 2.124064 1.083124 2.180605 3.301997 15 H 4.030647 3.301997 2.180605 1.083124 2.124064 16 H 4.451133 3.307319 2.184764 1.084965 2.126393 6 7 8 9 10 6 C 0.000000 7 H 4.679793 0.000000 8 H 3.861081 2.411985 0.000000 9 H 2.069454 4.313865 2.559433 0.000000 10 H 1.074699 5.055336 4.541209 3.039761 0.000000 11 H 1.073354 4.997887 4.313865 2.411985 1.824713 12 H 4.429155 1.824713 3.039761 4.541209 4.447248 13 H 4.451133 4.114292 2.501064 3.476918 4.768037 14 H 4.030647 3.681194 3.062359 3.897268 3.996502 15 H 2.611736 4.989774 3.897268 3.062359 2.423939 16 H 3.217198 5.321553 3.476918 2.501064 3.549324 11 12 13 14 15 11 H 0.000000 12 H 5.055336 0.000000 13 H 5.321553 3.549324 0.000000 14 H 4.989774 2.423939 1.743996 0.000000 15 H 3.681194 3.996502 2.866379 2.270290 0.000000 16 H 4.114292 4.768037 2.279269 2.866379 1.743996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4000849 2.3522912 1.8534159 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5325089433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000059 -0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682853700 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 9.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.78D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.000129462 -0.000399692 0.000425981 2 6 0.000119457 0.000294166 0.000208739 3 6 0.000037637 0.000130405 0.000002242 4 6 0.000037636 0.000130405 -0.000002242 5 6 0.000119457 0.000294166 -0.000208739 6 6 -0.000129462 -0.000399692 -0.000425981 7 1 -0.000011943 -0.000030613 0.000047068 8 1 0.000097349 0.000046144 0.000007211 9 1 0.000097349 0.000046144 -0.000007211 10 1 -0.000116492 -0.000059678 -0.000044000 11 1 -0.000011943 -0.000030613 -0.000047068 12 1 -0.000116492 -0.000059678 0.000044000 13 1 0.000002116 0.000010720 -0.000002283 14 1 0.000001340 0.000008547 -0.000000879 15 1 0.000001340 0.000008547 0.000000879 16 1 0.000002116 0.000010720 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425981 RMS 0.000152069 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 = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.124658911 at pt 189 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 12.19757 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176838 1.024968 2.099795 2 6 0 -0.444198 0.091885 1.410579 3 6 0 0.234873 -1.105149 0.788686 4 6 0 0.234873 -1.105149 -0.788686 5 6 0 -0.444198 0.091885 -1.410579 6 6 0 0.176838 1.024968 -2.099795 7 1 0 -0.348566 1.857758 2.526996 8 1 0 -1.508720 0.157813 1.269645 9 1 0 -1.508720 0.157813 -1.269645 10 1 0 1.238823 0.997711 -2.262283 11 1 0 -0.348566 1.857758 -2.526996 12 1 0 1.238823 0.997711 2.262283 13 1 0 -0.255041 -2.007789 1.138804 14 1 0 1.260312 -1.144856 1.135206 15 1 0 1.260312 -1.144856 -1.135206 16 1 0 -0.255041 -2.007789 -1.138804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 C 2.501953 1.510225 0.000000 4 C 3.589441 2.594377 1.577372 0.000000 5 C 3.684977 2.821158 2.594377 1.510225 0.000000 6 C 4.199590 3.684977 3.589441 2.501953 1.315806 7 H 1.073355 2.091372 3.484385 4.484748 4.316474 8 H 2.069351 1.075833 2.206017 2.978576 2.884642 9 H 3.866031 2.884642 2.978576 2.206017 1.075833 10 H 4.489574 4.140410 3.839055 2.757068 2.092481 11 H 4.730410 4.316474 4.484748 3.484385 2.091372 12 H 1.074689 2.092481 2.757068 3.839055 4.140410 13 H 3.210551 2.125623 1.085061 2.184031 3.308137 14 H 2.610073 2.123844 1.083133 2.180473 3.303922 15 H 4.043177 3.303922 2.180473 1.083133 2.123844 16 H 4.457876 3.308137 2.184031 1.085061 2.125623 6 7 8 9 10 6 C 0.000000 7 H 4.730410 0.000000 8 H 3.866031 2.411785 0.000000 9 H 2.069351 4.318594 2.539291 0.000000 10 H 1.074689 5.118268 4.552904 3.039696 0.000000 11 H 1.073355 5.053991 4.318594 2.411785 1.824707 12 H 4.489574 1.824707 3.039696 4.552904 4.524565 13 H 4.457876 4.108318 2.505726 3.473064 4.778290 14 H 4.043177 3.679845 3.063096 3.892017 4.016713 15 H 2.610073 5.001590 3.892017 3.063096 2.421024 16 H 3.210551 5.328160 3.473064 2.505726 3.539331 11 12 13 14 15 11 H 0.000000 12 H 5.118268 0.000000 13 H 5.328160 3.539331 0.000000 14 H 5.001590 2.421024 1.743834 0.000000 15 H 3.679845 4.016713 2.865671 2.270412 0.000000 16 H 4.108318 4.778290 2.277609 2.865671 1.743834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4589409 2.3189697 1.8381096 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3021773589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000063 -0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682928271 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-03 9.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-12 2.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.000119314 -0.000347433 0.000277470 2 6 0.000115065 0.000269177 0.000198733 3 6 0.000030361 0.000100273 0.000003847 4 6 0.000030361 0.000100273 -0.000003847 5 6 0.000115065 0.000269177 -0.000198733 6 6 -0.000119314 -0.000347433 -0.000277470 7 1 -0.000010665 -0.000025869 0.000032535 8 1 0.000093569 0.000039578 0.000014116 9 1 0.000093569 0.000039578 -0.000014116 10 1 -0.000111199 -0.000050206 -0.000022656 11 1 -0.000010665 -0.000025869 -0.000032535 12 1 -0.000111199 -0.000050206 0.000022656 13 1 0.000001384 0.000008486 -0.000001949 14 1 0.000000799 0.000005993 -0.000001006 15 1 0.000000799 0.000005993 0.000001006 16 1 0.000001384 0.000008486 0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347433 RMS 0.000125166 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 = 0.000000108 at pt 21 Maximum DWI gradient std dev = 0.158179389 at pt 188 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 12.48808 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174524 1.015717 2.123747 2 6 0 -0.443027 0.095943 1.413701 3 6 0 0.236158 -1.099373 0.788525 4 6 0 0.236158 -1.099373 -0.788525 5 6 0 -0.443027 0.095943 -1.413701 6 6 0 0.174524 1.015717 -2.123747 7 1 0 -0.351410 1.846068 2.555025 8 1 0 -1.505186 0.170432 1.260119 9 1 0 -1.505186 0.170432 -1.260119 10 1 0 1.233961 0.979294 -2.300400 11 1 0 -0.351410 1.846068 -2.555025 12 1 0 1.233961 0.979294 2.300400 13 1 0 -0.253757 -2.002403 1.137931 14 1 0 1.261516 -1.139683 1.135244 15 1 0 1.261516 -1.139683 -1.135244 16 1 0 -0.253757 -2.002403 -1.137931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599824 2.596126 1.577049 0.000000 5 C 3.706871 2.827403 2.596126 1.510271 0.000000 6 C 4.247494 3.706871 3.599824 2.502044 1.315871 7 H 1.073355 2.091400 3.484449 4.494462 4.338447 8 H 2.069247 1.075788 2.206148 2.973487 2.878029 9 H 3.871238 2.878029 2.973487 2.206148 1.075788 10 H 4.549375 4.169790 3.854598 2.757215 2.092566 11 H 4.780899 4.338447 4.494462 3.484449 2.091400 12 H 1.074681 2.092566 2.757215 3.854598 4.169790 13 H 3.203795 2.124836 1.085156 2.183279 3.309034 14 H 2.608532 2.123623 1.083143 2.180338 3.305959 15 H 4.055653 3.305959 2.180338 1.083143 2.123623 16 H 4.464416 3.309034 2.183279 1.085156 2.124836 6 7 8 9 10 6 C 0.000000 7 H 4.780899 0.000000 8 H 3.871238 2.411584 0.000000 9 H 2.069247 4.323688 2.520238 0.000000 10 H 1.074681 5.180719 4.564480 3.039633 0.000000 11 H 1.073355 5.110050 4.323688 2.411584 1.824701 12 H 4.549375 1.824701 3.039633 4.564480 4.600800 13 H 4.464416 4.102246 2.510422 3.469572 4.788104 14 H 4.055653 3.678589 3.063762 3.887005 4.036642 15 H 2.608532 5.013415 3.887005 3.063762 2.418349 16 H 3.203795 5.334622 3.469572 2.510422 3.529186 11 12 13 14 15 11 H 0.000000 12 H 5.180719 0.000000 13 H 5.334622 3.529186 0.000000 14 H 5.013415 2.418349 1.743658 0.000000 15 H 3.678589 4.036642 2.864902 2.270489 0.000000 16 H 4.102246 4.788104 2.275861 2.864902 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5201688 2.2863079 1.8228792 Standard basis: 3-21G* (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0735804358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat IRC 150.chk" B after Tr= -0.000067 -0.000278 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682981225 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.000108294 -0.000295077 0.000135052 2 6 0.000109507 0.000244378 0.000186698 3 6 0.000023388 0.000069644 0.000005212 4 6 0.000023388 0.000069644 -0.000005212 5 6 0.000109507 0.000244379 -0.000186698 6 6 -0.000108294 -0.000295078 -0.000135052 7 1 -0.000009363 -0.000020925 0.000018511 8 1 0.000090316 0.000033059 0.000020278 9 1 0.000090316 0.000033059 -0.000020278 10 1 -0.000106544 -0.000040804 -0.000002529 11 1 -0.000009363 -0.000020924 -0.000018511 12 1 -0.000106544 -0.000040804 0.000002529 13 1 0.000000733 0.000006195 -0.000001583 14 1 0.000000257 0.000003529 -0.000001104 15 1 0.000000257 0.000003529 0.000001104 16 1 0.000000733 0.000006195 0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295078 RMS 0.000102599 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 = 0.000000108 at pt 27 Maximum DWI gradient std dev = 0.215971360 at pt 371 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 12.77860 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001459 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00113 0.29048 3 -0.00425 0.58089 4 -0.00888 0.87130 5 -0.01444 1.16170 6 -0.02047 1.45210 7 -0.02660 1.74250 8 -0.03258 2.03290 9 -0.03822 2.32329 10 -0.04335 2.61364 11 -0.04790 2.90391 12 -0.05183 3.19405 13 -0.05519 3.48411 14 -0.05808 3.77423 15 -0.06060 4.06450 16 -0.06280 4.35487 17 -0.06473 4.64530 18 -0.06643 4.93576 19 -0.06792 5.22623 20 -0.06923 5.51670 21 -0.07038 5.80717 22 -0.07140 6.09762 23 -0.07231 6.38805 24 -0.07311 6.67848 25 -0.07384 6.96890 26 -0.07450 7.25933 27 -0.07511 7.54977 28 -0.07567 7.84023 29 -0.07619 8.13071 30 -0.07667 8.42120 31 -0.07711 8.71169 32 -0.07753 9.00218 33 -0.07790 9.29266 34 -0.07825 9.58315 35 -0.07856 9.87363 36 -0.07885 10.16411 37 -0.07910 10.45459 38 -0.07932 10.74508 39 -0.07952 11.03557 40 -0.07969 11.32607 41 -0.07983 11.61657 42 -0.07995 11.90707 43 -0.08005 12.19757 44 -0.08013 12.48808 45 -0.08018 12.77860 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174524 1.015717 2.123747 2 6 0 -0.443027 0.095943 1.413701 3 6 0 0.236158 -1.099373 0.788525 4 6 0 0.236158 -1.099373 -0.788525 5 6 0 -0.443027 0.095943 -1.413701 6 6 0 0.174524 1.015717 -2.123747 7 1 0 -0.351410 1.846068 2.555025 8 1 0 -1.505186 0.170432 1.260119 9 1 0 -1.505186 0.170432 -1.260119 10 1 0 1.233961 0.979294 -2.300400 11 1 0 -0.351410 1.846068 -2.555025 12 1 0 1.233961 0.979294 2.300400 13 1 0 -0.253757 -2.002403 1.137931 14 1 0 1.261516 -1.139683 1.135244 15 1 0 1.261516 -1.139683 -1.135244 16 1 0 -0.253757 -2.002403 -1.137931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599824 2.596126 1.577049 0.000000 5 C 3.706871 2.827403 2.596126 1.510271 0.000000 6 C 4.247494 3.706871 3.599824 2.502044 1.315871 7 H 1.073355 2.091400 3.484449 4.494462 4.338447 8 H 2.069247 1.075788 2.206148 2.973487 2.878029 9 H 3.871238 2.878029 2.973487 2.206148 1.075788 10 H 4.549375 4.169790 3.854598 2.757215 2.092566 11 H 4.780899 4.338447 4.494462 3.484449 2.091400 12 H 1.074681 2.092566 2.757215 3.854598 4.169790 13 H 3.203795 2.124836 1.085156 2.183279 3.309034 14 H 2.608532 2.123623 1.083143 2.180338 3.305959 15 H 4.055653 3.305959 2.180338 1.083143 2.123623 16 H 4.464416 3.309034 2.183279 1.085156 2.124836 6 7 8 9 10 6 C 0.000000 7 H 4.780899 0.000000 8 H 3.871238 2.411584 0.000000 9 H 2.069247 4.323688 2.520238 0.000000 10 H 1.074681 5.180719 4.564480 3.039633 0.000000 11 H 1.073355 5.110050 4.323688 2.411584 1.824701 12 H 4.549375 1.824701 3.039633 4.564480 4.600800 13 H 4.464416 4.102246 2.510422 3.469572 4.788104 14 H 4.055653 3.678589 3.063762 3.887005 4.036642 15 H 2.608532 5.013415 3.887005 3.063762 2.418349 16 H 3.203795 5.334622 3.469572 2.510422 3.529186 11 12 13 14 15 11 H 0.000000 12 H 5.180719 0.000000 13 H 5.334622 3.529186 0.000000 14 H 5.013415 2.418349 1.743658 0.000000 15 H 3.678589 4.036642 2.864902 2.270489 0.000000 16 H 4.102246 4.788104 2.275861 2.864902 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5201688 2.2863079 1.8228792 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94560 Alpha virt. eigenvalues -- 0.95152 0.97934 1.01068 1.02261 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09251 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17161 1.20483 1.26889 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35831 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69495 Alpha virt. eigenvalues -- 1.76722 1.92582 1.95781 2.14927 2.25506 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187928 0.548939 -0.080678 0.001234 0.000078 -0.000279 2 C 0.548939 5.266314 0.273402 -0.066239 -0.016524 0.000078 3 C -0.080678 0.273402 5.449933 0.219590 -0.066239 0.001234 4 C 0.001234 -0.066239 0.219590 5.449933 0.273402 -0.080678 5 C 0.000078 -0.016524 -0.066239 0.273402 5.266314 0.548939 6 C -0.000279 0.000078 0.001234 -0.080678 0.548939 5.187928 7 H 0.395934 -0.051075 0.002687 -0.000069 0.000017 0.000007 8 H -0.040925 0.399458 -0.040297 0.000131 0.000221 -0.000010 9 H -0.000010 0.000221 0.000131 -0.040297 0.399458 -0.040925 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395934 12 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 13 H 0.001227 -0.049891 0.387063 -0.044976 0.002763 -0.000032 14 H 0.001106 -0.051179 0.394154 -0.038856 0.002677 0.000000 15 H 0.000000 0.002677 -0.038856 0.394154 -0.051179 0.001106 16 H -0.000032 0.002763 -0.044976 0.387063 -0.049891 0.001227 7 8 9 10 11 12 1 C 0.395934 -0.040925 -0.000010 -0.000009 0.000007 0.400191 2 C -0.051075 0.399458 0.000221 0.000029 0.000017 -0.055099 3 C 0.002687 -0.040297 0.000131 0.000013 -0.000069 -0.001809 4 C -0.000069 0.000131 -0.040297 -0.001809 0.002687 0.000013 5 C 0.000017 0.000221 0.399458 -0.055099 -0.051075 0.000029 6 C 0.000007 -0.000010 -0.040925 0.400191 0.395934 -0.000009 7 H 0.468128 -0.002069 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002069 0.460228 0.000980 0.000001 -0.000002 0.002321 9 H -0.000002 0.000980 0.460228 0.002321 -0.002069 0.000001 10 H 0.000000 0.000001 0.002321 0.471031 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002069 -0.021811 0.468128 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471031 13 H -0.000067 -0.000748 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002441 15 H 0.000001 -0.000009 0.002234 0.002441 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000748 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001227 0.001106 0.000000 -0.000032 2 C -0.049891 -0.051179 0.002677 0.002763 3 C 0.387063 0.394154 -0.038856 -0.044976 4 C -0.044976 -0.038856 0.394154 0.387063 5 C 0.002763 0.002677 -0.051179 -0.049891 6 C -0.000032 0.000000 0.001106 0.001227 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000748 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000748 10 H -0.000001 -0.000005 0.002441 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002441 -0.000005 -0.000001 13 H 0.508362 -0.024084 0.001904 -0.003544 14 H -0.024084 0.491358 -0.004466 0.001904 15 H 0.001904 -0.004466 0.491358 -0.024084 16 H -0.003544 0.001904 -0.024084 0.508362 Mulliken charges: 1 1 C -0.414712 2 C -0.203893 3 C -0.455286 4 C -0.455286 5 C -0.203893 6 C -0.414712 7 H 0.208254 8 H 0.218431 9 H 0.218431 10 H 0.202643 11 H 0.208254 12 H 0.202643 13 H 0.221905 14 H 0.222658 15 H 0.222658 16 H 0.221905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003815 2 C 0.014537 3 C -0.010722 4 C -0.010722 5 C 0.014537 6 C -0.003815 APT charges: 1 1 C -0.903997 2 C -0.451235 3 C -0.964581 4 C -0.964581 5 C -0.451235 6 C -0.903997 7 H 0.582244 8 H 0.400974 9 H 0.400974 10 H 0.421921 11 H 0.582244 12 H 0.421921 13 H 0.487202 14 H 0.427472 15 H 0.427472 16 H 0.487202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100168 2 C -0.050262 3 C -0.049906 4 C -0.049906 5 C -0.050262 6 C 0.100168 Electronic spatial extent (au): = 723.8565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0535 Y= -0.3520 Z= 0.0000 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3286 YY= -38.2324 ZZ= -41.7803 XY= -0.2792 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4518 YY= 0.5481 ZZ= -2.9999 XY= -0.2792 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5045 YYY= -0.2275 ZZZ= 0.0000 XYY= -2.0347 XXY= 0.8134 XXZ= 0.0000 XZZ= 3.0584 YZZ= 7.7069 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1772 YYYY= -260.6040 ZZZZ= -685.1937 XXXY= 5.9857 XXXZ= 0.0000 YYYX= 6.3135 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6817 XXZZ= -115.8791 YYZZ= -134.9063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3319 N-N= 2.190735804358D+02 E-N=-9.764130371475D+02 KE= 2.312658128245D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.009 6.185 51.692 0.000 0.000 39.902 This type of calculation cannot be archived. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 17:11:33 2016.