Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6724. 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 26-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase(1,2)) b3lyp/6-31g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=100,44=3,57=2,71=1,101=1,102=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=100,44=3,71=1,101=1,102=2/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=100,44=3,71=1,101=1,102=2/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45582 -0.6922 -0.25414 C 1.45713 0.68957 -0.25401 H 1.98261 -1.24891 0.51073 H 1.29143 -1.24426 -1.17164 H 1.29409 1.2421 -1.17147 H 1.98473 1.24511 0.51115 C -0.37818 1.41052 0.50973 C -1.25956 0.70677 -0.28505 H -0.26324 2.48079 0.40093 H -0.06273 1.04 1.48012 H -1.84518 1.22463 -1.04415 C -1.26102 -0.7044 -0.28501 C -0.381 -1.4099 0.5097 H -1.8478 -1.22109 -1.04401 H -0.26825 -2.48041 0.40095 H -0.06483 -1.04004 1.48011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455823 -0.692203 -0.254140 2 6 0 1.457130 0.689566 -0.254013 3 1 0 1.982607 -1.248907 0.510728 4 1 0 1.291428 -1.244262 -1.171641 5 1 0 1.294093 1.242102 -1.171472 6 1 0 1.984732 1.245113 0.511146 7 6 0 -0.378176 1.410517 0.509725 8 6 0 -1.259561 0.706767 -0.285045 9 1 0 -0.263235 2.480794 0.400930 10 1 0 -0.062732 1.040001 1.480117 11 1 0 -1.845177 1.224630 -1.044145 12 6 0 -1.261023 -0.704401 -0.285008 13 6 0 -0.380999 -1.409900 0.509697 14 1 0 -1.847802 -1.221094 -1.044009 15 1 0 -0.268245 -2.480409 0.400947 16 1 0 -0.064833 -1.040038 1.480106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381770 0.000000 3 H 1.082794 2.149100 0.000000 4 H 1.083330 2.146902 1.818823 0.000000 5 H 2.146903 1.083332 3.083662 2.486365 0.000000 6 H 2.149093 1.082804 2.494021 3.083736 1.818844 7 C 2.892831 2.114572 3.556098 3.558430 2.377240 8 C 3.054731 2.716923 3.869053 3.331683 2.755628 9 H 3.667722 2.568483 4.355058 4.331974 2.536154 10 H 2.883433 2.332379 3.219041 3.752789 2.985422 11 H 3.898071 3.437417 4.815386 3.993742 3.141900 12 C 2.717049 3.054908 3.383906 2.755463 3.332163 13 C 2.114817 2.893048 2.369083 2.377256 3.558845 14 H 3.437667 3.898370 4.134007 3.141909 3.994382 15 H 2.568897 3.668056 2.568070 2.536468 4.332492 16 H 2.332594 2.883586 2.274935 2.985450 3.753093 6 7 8 9 10 6 H 0.000000 7 C 2.368691 0.000000 8 C 3.383663 1.379769 0.000000 9 H 2.567569 1.081915 2.147184 0.000000 10 H 2.274442 1.085563 2.158528 1.811279 0.000000 11 H 4.133709 2.145031 1.089661 2.483693 3.095658 12 C 3.869030 2.425675 1.411169 3.407574 2.755813 13 C 3.556090 2.820418 2.425647 3.893995 2.654246 14 H 4.815496 3.391057 2.153765 4.278163 3.830175 15 H 4.355177 3.893998 3.407548 4.961206 3.687835 16 H 3.218931 2.654250 2.755805 3.687851 2.080040 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.391016 1.379756 0.000000 14 H 2.445725 1.089662 2.145032 0.000000 15 H 4.278121 2.147172 1.081910 2.483701 0.000000 16 H 3.830168 2.158506 1.085566 3.095629 1.811251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993125 3.8661879 2.4556764 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2725955909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491388867 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 1.06D-01 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-02 4.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-05 2.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-11 1.18D-06. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -10.18174 -10.18169 -10.17603 -10.17551 -10.16805 Alpha occ. eigenvalues -- -10.16765 -0.81139 -0.74371 -0.71899 -0.61916 Alpha occ. eigenvalues -- -0.58186 -0.51620 -0.49074 -0.46697 -0.42365 Alpha occ. eigenvalues -- -0.40906 -0.40197 -0.36785 -0.35376 -0.34000 Alpha occ. eigenvalues -- -0.33483 -0.22694 -0.21191 Alpha virt. eigenvalues -- 0.00570 0.02700 0.09327 0.11123 0.13630 Alpha virt. eigenvalues -- 0.14147 0.14524 0.15538 0.17421 0.20389 Alpha virt. eigenvalues -- 0.20449 0.23847 0.25112 0.29700 0.32921 Alpha virt. eigenvalues -- 0.36838 0.43335 0.50184 0.52348 0.54061 Alpha virt. eigenvalues -- 0.57710 0.57715 0.59635 0.64670 0.64986 Alpha virt. eigenvalues -- 0.66355 0.67072 0.70697 0.73335 0.77033 Alpha virt. eigenvalues -- 0.78005 0.84665 0.86629 0.87665 0.88114 Alpha virt. eigenvalues -- 0.91069 0.92549 0.94867 0.97213 0.98791 Alpha virt. eigenvalues -- 0.99915 1.01552 1.08121 1.14031 1.19091 Alpha virt. eigenvalues -- 1.20947 1.26318 1.30367 1.34842 1.66831 Alpha virt. eigenvalues -- 1.95154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075297 0.505942 0.376377 0.384951 -0.034864 -0.039405 2 C 0.505942 5.075359 -0.039405 -0.034866 0.384962 0.376369 3 H 0.376377 -0.039405 0.587832 -0.040612 0.004478 -0.008144 4 H 0.384951 -0.034866 -0.040612 0.569050 -0.008268 0.004479 5 H -0.034864 0.384962 0.004478 -0.008268 0.569045 -0.040611 6 H -0.039405 0.376369 -0.008144 0.004479 -0.040611 0.587852 7 C -0.024666 0.131045 0.001439 0.001230 -0.015901 -0.014722 8 C -0.034873 -0.029259 0.000939 0.000715 -0.004424 0.000950 9 H 0.001854 -0.009482 -0.000046 -0.000047 -0.001602 0.000406 10 H -0.009195 -0.023509 0.000852 -0.000012 0.001951 -0.004382 11 H 0.000043 0.000905 0.000008 -0.000013 0.000785 -0.000076 12 C -0.029236 -0.034858 0.000947 -0.004415 0.000713 0.000939 13 C 0.131056 -0.024647 -0.014707 -0.015896 0.001232 0.001437 14 H 0.000904 0.000043 -0.000076 0.000785 -0.000013 0.000008 15 H -0.009473 0.001852 0.000407 -0.001601 -0.000047 -0.000046 16 H -0.023494 -0.009193 -0.004378 0.001950 -0.000012 0.000852 7 8 9 10 11 12 1 C -0.024666 -0.034873 0.001854 -0.009195 0.000043 -0.029236 2 C 0.131045 -0.029259 -0.009482 -0.023509 0.000905 -0.034858 3 H 0.001439 0.000939 -0.000046 0.000852 0.000008 0.000947 4 H 0.001230 0.000715 -0.000047 -0.000012 -0.000013 -0.004415 5 H -0.015901 -0.004424 -0.001602 0.001951 0.000785 0.000713 6 H -0.014722 0.000950 0.000406 -0.004382 -0.000076 0.000939 7 C 5.108276 0.518868 0.360017 0.378159 -0.054334 -0.061709 8 C 0.518868 4.869056 -0.027446 -0.034413 0.370100 0.555921 9 H 0.360017 -0.027446 0.592678 -0.042557 -0.006369 0.006038 10 H 0.378159 -0.034413 -0.042557 0.582526 0.004631 -0.012275 11 H -0.054334 0.370100 -0.006369 0.004631 0.610259 -0.037950 12 C -0.061709 0.555921 0.006038 -0.012275 -0.037950 4.869025 13 C -0.028450 -0.061717 0.000537 0.004683 0.005819 0.518877 14 H 0.005819 -0.037951 -0.000162 0.000050 -0.006723 0.370098 15 H 0.000537 0.006038 -0.000013 -0.000085 -0.000162 -0.027448 16 H 0.004684 -0.012276 -0.000085 0.007770 0.000050 -0.034415 13 14 15 16 1 C 0.131056 0.000904 -0.009473 -0.023494 2 C -0.024647 0.000043 0.001852 -0.009193 3 H -0.014707 -0.000076 0.000407 -0.004378 4 H -0.015896 0.000785 -0.001601 0.001950 5 H 0.001232 -0.000013 -0.000047 -0.000012 6 H 0.001437 0.000008 -0.000046 0.000852 7 C -0.028450 0.005819 0.000537 0.004684 8 C -0.061717 -0.037951 0.006038 -0.012276 9 H 0.000537 -0.000162 -0.000013 -0.000085 10 H 0.004683 0.000050 -0.000085 0.007770 11 H 0.005819 -0.006723 -0.000162 0.000050 12 C 0.518877 0.370098 -0.027448 -0.034415 13 C 5.108220 -0.054335 0.360020 0.378150 14 H -0.054335 0.610260 -0.006369 0.004631 15 H 0.360020 -0.006369 0.592685 -0.042560 16 H 0.378150 0.004631 -0.042560 0.582536 Mulliken charges: 1 1 C -0.271218 2 C -0.271259 3 H 0.134089 4 H 0.142569 5 H 0.142577 6 H 0.134095 7 C -0.310293 8 C -0.080230 9 H 0.126280 10 H 0.145807 11 H 0.113028 12 C -0.080253 13 C -0.310279 14 H 0.113031 15 H 0.126266 16 H 0.145790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005440 2 C 0.005413 7 C -0.038206 8 C 0.032798 12 C 0.032778 13 C -0.038223 APT charges: 1 1 C -0.821205 2 C -0.821158 3 H 0.429391 4 H 0.368384 5 H 0.368496 6 H 0.429275 7 C -0.769927 8 C -0.495058 9 H 0.491230 10 H 0.317854 11 H 0.479310 12 C -0.495039 13 C -0.770026 14 H 0.479352 15 H 0.491266 16 H 0.317857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023430 2 C -0.023387 7 C 0.039157 8 C -0.015749 12 C -0.015687 13 C 0.039097 Electronic spatial extent (au): = 580.0670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5277 Y= -0.0003 Z= 0.0661 Tot= 0.5318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3057 YY= -35.6897 ZZ= -37.1465 XY= 0.0059 XZ= 2.8018 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2584 YY= 2.3576 ZZ= 0.9008 XY= 0.0059 XZ= 2.8018 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7546 YYY= -0.0040 ZZZ= 0.4275 XYY= 1.4974 XXY= 0.0021 XXZ= -1.4190 XZZ= 0.8953 YZZ= -0.0001 YYZ= -1.1679 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.3175 YYYY= -309.2185 ZZZZ= -105.6761 XXXY= 0.0245 XXXZ= 16.5191 YYYX= 0.0237 YYYZ= -0.0153 ZZZX= 3.4282 ZZZY= -0.0040 XXYY= -114.7211 XXZZ= -77.1375 YYZZ= -71.5187 XXYZ= -0.0069 YYXZ= 4.7527 ZZXY= 0.0023 N-N= 2.292725955909D+02 E-N=-1.001517932014D+03 KE= 2.332295348692D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.492 0.013 128.557 10.429 -0.011 70.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007623489 -0.029932494 0.003064922 2 6 -0.007566596 0.029937529 0.003080474 3 1 0.007321080 0.000822410 -0.000690996 4 1 0.006084017 0.001711923 -0.002422920 5 1 0.006070555 -0.001720321 -0.002416772 6 1 0.007337151 -0.000842121 -0.000705314 7 6 0.022306699 0.003680756 0.003892280 8 6 -0.022008480 -0.022213237 -0.006068978 9 1 -0.003149164 0.004046557 0.000380563 10 1 -0.005049120 0.000108168 0.001500460 11 1 0.002055403 0.000035548 0.000341960 12 6 -0.021952361 0.022267406 -0.006081640 13 6 0.022298836 -0.003725713 0.003919045 14 1 0.002061944 -0.000038573 0.000337232 15 1 -0.003149177 -0.004043143 0.000373581 16 1 -0.005037300 -0.000094697 0.001496105 ------------------------------------------------------------------- Cartesian Forces: Max 0.029937529 RMS 0.010534449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Setting the phase of the TS vector: 1 2 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2735 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464493 -0.698001 -0.242371 2 6 0 1.465809 0.695347 -0.242242 3 1 0 2.018786 -1.245966 0.510241 4 1 0 1.325956 -1.242333 -1.169624 5 1 0 1.328635 1.240110 -1.169448 6 1 0 2.020898 1.242101 0.510677 7 6 0 -0.333631 1.404475 0.507770 8 6 0 -1.233656 0.703138 -0.282428 9 1 0 -0.228161 2.476433 0.401982 10 1 0 -0.046065 1.043622 1.491795 11 1 0 -1.826525 1.225442 -1.032860 12 6 0 -1.235110 -0.700821 -0.282390 13 6 0 -0.336445 -1.403942 0.507746 14 1 0 -1.829145 -1.221940 -1.032726 15 1 0 -0.233148 -2.476110 0.401993 16 1 0 -0.048179 -1.043688 1.491788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 H 1.083481 2.154230 0.000000 4 H 1.084107 2.152719 1.817133 0.000000 5 H 2.152720 1.084110 3.078674 2.482444 0.000000 6 H 2.154220 1.083490 2.488068 3.078761 1.817154 7 C 2.866421 2.074456 3.543827 3.545909 2.367109 8 C 3.040527 2.699776 3.873721 3.335205 2.764142 9 H 3.654764 2.541029 4.349339 4.326019 2.534068 10 H 2.884851 2.326788 3.235625 3.767118 3.001769 11 H 3.892982 3.427177 4.824462 4.005840 3.158149 12 C 2.699902 3.040701 3.393124 2.763961 3.335697 13 C 2.074706 2.866638 2.360524 2.367121 3.546333 14 H 3.427422 3.893273 4.145829 3.158135 4.006489 15 H 2.541429 3.655083 2.568303 2.534362 4.326532 16 H 2.327012 2.885006 2.297106 3.001803 3.767430 6 7 8 9 10 6 H 0.000000 7 C 2.360123 0.000000 8 C 3.392878 1.387924 0.000000 9 H 2.567811 1.082316 2.150352 0.000000 10 H 2.296589 1.086837 2.161983 1.809364 0.000000 11 H 4.145533 2.152748 1.089698 2.485662 3.094670 12 C 3.873692 2.422662 1.403960 3.402536 2.757652 13 C 3.543814 2.808419 2.422633 3.883326 2.653911 14 H 4.824564 3.392307 2.150228 4.277791 3.832147 15 H 4.349440 3.883326 3.402509 4.952545 3.689333 16 H 3.235505 2.653917 2.757644 3.689353 2.087311 11 12 13 14 15 11 H 0.000000 12 C 2.150224 0.000000 13 C 3.392265 1.387910 0.000000 14 H 2.447383 1.089700 2.152749 0.000000 15 H 4.277749 2.150339 1.082311 2.485672 0.000000 16 H 3.832142 2.161961 1.086839 3.094638 1.809337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4209408 3.9128781 2.4769022 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7416524588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.050604 -0.000048 0.008230 Rot= 1.000000 0.000000 -0.000110 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.495465876 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 1.04D-01 1.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-02 4.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 2.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-11 1.09D-06. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 238 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013778207 -0.032536562 0.005640638 2 6 -0.013716915 0.032552725 0.005656613 3 1 0.007459836 0.001077856 -0.001007599 4 1 0.006316293 0.001912083 -0.002322679 5 1 0.006302953 -0.001921052 -0.002316121 6 1 0.007475364 -0.001097742 -0.001021308 7 6 0.028721370 0.001547704 0.002049354 8 6 -0.022247746 -0.023280644 -0.006714433 9 1 -0.002928300 0.003908961 0.000288906 10 1 -0.005420450 0.000337163 0.001446822 11 1 0.001809265 0.000045228 0.000614831 12 6 -0.022189376 0.023335355 -0.006726816 13 6 0.028716916 -0.001604411 0.002077411 14 1 0.001815921 -0.000047766 0.000610054 15 1 -0.002927645 -0.003905923 0.000281792 16 1 -0.005409279 -0.000322975 0.001442535 ------------------------------------------------------------------- Cartesian Forces: Max 0.032552725 RMS 0.011831506 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 = 0.000004872 at pt -1 Maximum DWI gradient std dev = 0.017651502 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470619 -0.701680 -0.244690 2 6 0 1.471943 0.699012 -0.244559 3 1 0 2.032562 -1.244438 0.508643 4 1 0 1.338248 -1.239822 -1.175454 5 1 0 1.340889 1.237580 -1.175267 6 1 0 2.034721 1.240538 0.509041 7 6 0 -0.336631 1.407933 0.510928 8 6 0 -1.237835 0.700336 -0.282746 9 1 0 -0.240330 2.484506 0.405131 10 1 0 -0.054383 1.042998 1.493627 11 1 0 -1.819646 1.225792 -1.036600 12 6 0 -1.239281 -0.698008 -0.282711 13 6 0 -0.339452 -1.407395 0.510907 14 1 0 -1.822254 -1.222302 -1.036478 15 1 0 -0.245319 -2.484162 0.405129 16 1 0 -0.056464 -1.043040 1.493609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400693 0.000000 3 H 1.085300 2.158380 0.000000 4 H 1.083255 2.154883 1.821614 0.000000 5 H 2.154886 1.083258 3.078048 2.477404 0.000000 6 H 2.158364 1.085303 2.484977 3.078114 1.821621 7 C 2.878816 2.084291 3.556424 3.558049 2.384607 8 C 3.050053 2.710047 3.886378 3.346244 2.781195 9 H 3.674425 2.557726 4.368269 4.342900 2.559831 10 H 2.896771 2.338650 3.249291 3.778185 3.017887 11 H 3.894627 3.426279 4.830044 4.008844 3.163598 12 C 2.710169 3.050222 3.410246 2.781044 3.346705 13 C 2.084542 2.879033 2.377605 2.384653 3.558458 14 H 3.426512 3.894909 4.153010 3.163604 4.009458 15 H 2.558115 3.674736 2.595452 2.560139 4.343394 16 H 2.338844 2.896895 2.318350 3.017920 3.778455 6 7 8 9 10 6 H 0.000000 7 C 2.377254 0.000000 8 C 3.410039 1.393836 0.000000 9 H 2.595017 1.086037 2.156723 0.000000 10 H 2.317928 1.085605 2.161822 1.815859 0.000000 11 H 4.152755 2.151128 1.087615 2.481369 3.090569 12 C 3.886376 2.424794 1.398345 3.405793 2.755079 13 C 3.556438 2.815330 2.424770 3.894600 2.655452 14 H 4.830162 3.394065 2.146204 4.280321 3.828626 15 H 4.368383 3.894603 3.405773 4.968671 3.696233 16 H 3.249178 2.655452 2.755074 3.696237 2.086039 11 12 13 14 15 11 H 0.000000 12 C 2.146202 0.000000 13 C 3.394029 1.393826 0.000000 14 H 2.448095 1.087615 2.151131 0.000000 15 H 4.280286 2.156717 1.086037 2.481380 0.000000 16 H 3.828625 2.161808 1.085605 3.090548 1.815844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4025705 3.8817933 2.4624218 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1594754771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000512 0.000000 -0.000271 Rot= 1.000000 0.000000 0.000170 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496857396 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013892996 -0.026486392 0.007512567 2 6 -0.013846033 0.026502050 0.007524718 3 1 0.006171431 0.001212927 -0.001877868 4 1 0.005654114 0.001031441 -0.002349417 5 1 0.005644357 -0.001040768 -0.002344784 6 1 0.006184647 -0.001227382 -0.001886366 7 6 0.026382635 0.000753161 -0.001726385 8 6 -0.017603153 -0.017166243 -0.004068498 9 1 -0.002663469 0.001117147 0.000669981 10 1 -0.004575486 0.000723632 0.002117554 11 1 0.000471167 0.000327128 -0.000281634 12 6 -0.017554782 0.017209767 -0.004077241 13 6 0.026377383 -0.000806141 -0.001706513 14 1 0.000476197 -0.000327399 -0.000285983 15 1 -0.002658446 -0.001111033 0.000664786 16 1 -0.004567568 -0.000711896 0.002115083 ------------------------------------------------------------------- Cartesian Forces: Max 0.026502050 RMS 0.009975183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000044057 Magnitude of corrector gradient = 0.0688029491 Magnitude of analytic gradient = 0.0691100933 Magnitude of difference = 0.0007054536 Angle between gradients (degrees)= 0.5277 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001743 at pt 30 Maximum DWI gradient std dev = 0.009723731 at pt 19 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 0.24401 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461482 -0.713458 -0.239848 2 6 0 1.462826 0.710802 -0.239711 3 1 0 2.066421 -1.237857 0.496671 4 1 0 1.369461 -1.235219 -1.187438 5 1 0 1.372058 1.232919 -1.187228 6 1 0 2.068642 1.233882 0.497034 7 6 0 -0.322178 1.406698 0.508392 8 6 0 -1.245334 0.693440 -0.284387 9 1 0 -0.253197 2.487724 0.408843 10 1 0 -0.079725 1.049526 1.506627 11 1 0 -1.820801 1.227037 -1.037310 12 6 0 -1.246758 -0.691094 -0.284355 13 6 0 -0.324999 -1.406189 0.508380 14 1 0 -1.823380 -1.223541 -1.037211 15 1 0 -0.258154 -2.487346 0.408815 16 1 0 -0.081777 -1.049506 1.506598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424260 0.000000 3 H 1.087844 2.168838 0.000000 4 H 1.085648 2.166541 1.822631 0.000000 5 H 2.166543 1.085649 3.069592 2.468140 0.000000 6 H 2.168818 1.087851 2.471740 3.069652 1.822628 7 C 2.869908 2.056738 3.563596 3.566120 2.403282 8 C 3.050934 2.708584 3.912503 3.372296 2.820798 9 H 3.688969 2.553979 4.389567 4.363650 2.600660 10 H 2.921233 2.354547 3.295159 3.818139 3.065642 11 H 3.895491 3.418314 4.851732 4.032743 3.196382 12 C 2.708698 3.051090 3.447624 2.820680 3.372714 13 C 2.056996 2.870122 2.397365 2.403377 3.566507 14 H 3.418522 3.895746 4.181333 3.196394 4.033302 15 H 2.554328 3.689242 2.640566 2.600957 4.364094 16 H 2.354708 2.921314 2.381215 3.065683 3.818350 6 7 8 9 10 6 H 0.000000 7 C 2.397085 0.000000 8 C 3.447482 1.410479 0.000000 9 H 2.640234 1.087789 2.164338 0.000000 10 H 2.380913 1.087579 2.166373 1.817591 0.000000 11 H 4.181152 2.160404 1.087558 2.477513 3.087794 12 C 3.912542 2.425702 1.384534 3.401848 2.756690 13 C 3.563652 2.812888 2.425682 3.895847 2.662178 14 H 4.851873 3.400096 2.139088 4.281359 3.831224 15 H 4.389682 3.895844 3.401831 4.975073 3.707626 16 H 3.295054 2.662170 2.756692 3.707620 2.099033 11 12 13 14 15 11 H 0.000000 12 C 2.139087 0.000000 13 C 3.400068 1.410472 0.000000 14 H 2.450580 1.087559 2.160406 0.000000 15 H 4.281331 2.164336 1.087788 2.477525 0.000000 16 H 3.831230 2.166369 1.087575 3.087787 1.817586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3974641 3.8794773 2.4607889 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7202233892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.001053 -0.000001 -0.000339 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503262801 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 9.72D-02 1.33D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-02 3.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-05 2.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-11 1.11D-06. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020720534 -0.022419840 0.010822004 2 6 -0.020680488 0.022450470 0.010835297 3 1 0.004399464 0.001432206 -0.002427183 4 1 0.004551470 0.001062690 -0.000919822 5 1 0.004544210 -0.001071230 -0.000918724 6 1 0.004404114 -0.001443472 -0.002434079 7 6 0.030372163 -0.004399724 -0.006409466 8 6 -0.012571069 -0.010088623 -0.003124899 9 1 -0.001556202 -0.000111684 0.000458600 10 1 -0.003887574 0.001412499 0.001401234 11 1 -0.000631588 0.000073774 0.000196396 12 6 -0.012537258 0.010119782 -0.003130730 13 6 0.030375361 0.004342954 -0.006399392 14 1 -0.000626929 -0.000071996 0.000193383 15 1 -0.001550312 0.000115056 0.000455478 16 1 -0.003884827 -0.001402863 0.001401905 ------------------------------------------------------------------- Cartesian Forces: Max 0.030375361 RMS 0.009944480 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 = 0.000004745 at pt 23 Maximum DWI gradient std dev = 0.018513107 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27112 NET REACTION COORDINATE UP TO THIS POINT = 0.51513 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449006 -0.724136 -0.233508 2 6 0 1.450368 0.721499 -0.233367 3 1 0 2.091923 -1.230814 0.484611 4 1 0 1.393938 -1.230274 -1.193828 5 1 0 1.396500 1.227922 -1.193609 6 1 0 2.094170 1.226782 0.484948 7 6 0 -0.305410 1.403534 0.504043 8 6 0 -1.250979 0.688948 -0.285990 9 1 0 -0.259597 2.487032 0.410468 10 1 0 -0.101193 1.057714 1.516244 11 1 0 -1.827063 1.227704 -1.034717 12 6 0 -1.252388 -0.686588 -0.285961 13 6 0 -0.308226 -1.403055 0.504034 14 1 0 -1.829616 -1.224194 -1.034635 15 1 0 -0.264522 -2.486636 0.410426 16 1 0 -0.103237 -1.057644 1.516216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445636 0.000000 3 H 1.088926 2.176836 0.000000 4 H 1.086933 2.176026 1.817785 0.000000 5 H 2.176024 1.086936 3.057028 2.458197 0.000000 6 H 2.176809 1.088930 2.457597 3.057080 1.817773 7 C 2.854635 2.022795 3.561934 3.564757 2.410261 8 C 3.047865 2.702055 3.931197 3.391633 2.850160 9 H 3.694000 2.540789 4.399719 4.373364 2.626991 10 H 2.939343 2.362524 3.333375 3.849000 3.100864 11 H 3.896697 3.411738 4.869406 4.054851 3.227476 12 C 2.702164 3.048010 3.474821 2.850063 3.392017 13 C 2.023058 2.854846 2.406400 2.410385 3.565126 14 H 3.411924 3.896928 4.205546 3.227489 4.055363 15 H 2.541109 3.694246 2.671221 2.627274 4.373770 16 H 2.362672 2.939401 2.431650 3.100915 3.849179 6 7 8 9 10 6 H 0.000000 7 C 2.406157 0.000000 8 C 3.474714 1.424389 0.000000 9 H 2.670955 1.088496 2.168179 0.000000 10 H 2.431414 1.088967 2.169342 1.814052 0.000000 11 H 4.205407 2.171203 1.087531 2.476170 3.084628 12 C 3.931251 2.426826 1.375537 3.397427 2.759671 13 C 3.562010 2.806591 2.426808 3.891516 2.668861 14 H 4.869550 3.405244 2.134339 4.280944 3.834258 15 H 4.399825 3.891512 3.397415 4.973671 3.716441 16 H 3.333274 2.668851 2.759682 3.716431 2.115359 11 12 13 14 15 11 H 0.000000 12 C 2.134339 0.000000 13 C 3.405219 1.424380 0.000000 14 H 2.451899 1.087531 2.171202 0.000000 15 H 4.280923 2.168181 1.088495 2.476183 0.000000 16 H 3.834274 2.169348 1.088963 3.084633 1.814057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4015246 3.8936623 2.4657462 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6005639451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000647 -0.000001 -0.000193 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509584552 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 9.11D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-02 3.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.80D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-11 1.07D-06. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027046370 -0.020072568 0.013665654 2 6 -0.027011967 0.020114849 0.013673871 3 1 0.003392291 0.001328075 -0.002049243 4 1 0.003427111 0.000953529 -0.000494474 5 1 0.003421883 -0.000961151 -0.000493512 6 1 0.003394075 -0.001335802 -0.002052750 7 6 0.034752439 -0.007747175 -0.009799676 8 6 -0.009403069 -0.007499053 -0.003117077 9 1 -0.000588425 -0.000365781 0.000054781 10 1 -0.003235029 0.001453181 0.001019016 11 1 -0.001337783 0.000121128 0.000719208 12 6 -0.009376263 0.007523008 -0.003121688 13 6 0.034764003 0.007684339 -0.009793400 14 1 -0.001334218 -0.000118167 0.000716804 15 1 -0.000583377 0.000367524 0.000052762 16 1 -0.003235302 -0.001445937 0.001019724 ------------------------------------------------------------------- Cartesian Forces: Max 0.034764003 RMS 0.010965728 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 = 0.000007073 at pt 26 Maximum DWI gradient std dev = 0.009463035 at pt 35 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 = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 0.78737 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434405 -0.733563 -0.226248 2 6 0 1.435783 0.730949 -0.226103 3 1 0 2.110175 -1.223967 0.474710 4 1 0 1.411171 -1.225341 -1.196888 5 1 0 1.413707 1.222948 -1.196664 6 1 0 2.112430 1.219895 0.475034 7 6 0 -0.287466 1.399243 0.498522 8 6 0 -1.255025 0.685545 -0.287585 9 1 0 -0.260711 2.484625 0.409696 10 1 0 -0.118197 1.065441 1.522675 11 1 0 -1.836279 1.228735 -1.029145 12 6 0 -1.256422 -0.683174 -0.287559 13 6 0 -0.290275 -1.398796 0.498516 14 1 0 -1.838814 -1.225204 -1.029075 15 1 0 -0.265608 -2.484223 0.409643 16 1 0 -0.120247 -1.065335 1.522650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464512 0.000000 3 H 1.090185 2.183492 0.000000 4 H 1.088361 2.184055 1.811864 0.000000 5 H 2.184049 1.088365 3.044003 2.448290 0.000000 6 H 2.183463 1.090189 2.443863 3.044054 1.811849 7 C 2.835311 1.985267 3.553939 3.556434 2.408054 8 C 3.041490 2.691893 3.943590 3.403956 2.870079 9 H 3.692502 2.521450 4.402156 4.374945 2.641191 10 H 2.950546 2.363253 3.362330 3.870746 3.125114 11 H 3.897772 3.405738 4.883833 4.073886 3.254305 12 C 2.691997 3.041626 3.493922 2.869996 3.404315 13 C 1.985533 2.835518 2.406926 2.408195 3.556787 14 H 3.405908 3.897984 4.225623 3.254314 4.074362 15 H 2.521748 3.692727 2.690135 2.641461 4.375321 16 H 2.363400 2.950594 2.469438 3.125177 3.870907 6 7 8 9 10 6 H 0.000000 7 C 2.406702 0.000000 8 C 3.493833 1.436489 0.000000 9 H 2.689908 1.089339 2.170611 0.000000 10 H 2.469232 1.090396 2.171115 1.809175 0.000000 11 H 4.225509 2.182123 1.087576 2.475871 3.080625 12 C 3.943651 2.427604 1.368719 3.393015 2.762274 13 C 3.554024 2.798041 2.427586 3.884549 2.674131 14 H 4.883971 3.409979 2.131097 4.280572 3.836535 15 H 4.402252 3.884544 3.393007 4.968850 3.722994 16 H 3.362235 2.674125 2.762292 3.722985 2.130778 11 12 13 14 15 11 H 0.000000 12 C 2.131098 0.000000 13 C 3.409955 1.436478 0.000000 14 H 2.453940 1.087577 2.182119 0.000000 15 H 4.280557 2.170617 1.089338 2.475886 0.000000 16 H 3.836558 2.171128 1.090393 3.080638 1.809186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4124110 3.9200964 2.4756680 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7170875753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000332 0.000000 -0.000066 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516291283 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 8.51D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-02 2.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-11 1.17D-06. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 238 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032116311 -0.019081658 0.015920999 2 6 -0.032083090 0.019132937 0.015926080 3 1 0.002473289 0.001305580 -0.001711853 4 1 0.002472541 0.000977827 -0.000123594 5 1 0.002468277 -0.000983947 -0.000123061 6 1 0.002473009 -0.001310933 -0.001713963 7 6 0.038586011 -0.009773297 -0.012224259 8 6 -0.007177712 -0.006223448 -0.003399682 9 1 0.000193172 -0.000587435 -0.000322029 10 1 -0.002679141 0.001368747 0.000632467 11 1 -0.001789027 0.000220498 0.001227682 12 6 -0.007155598 0.006242526 -0.003403789 13 6 0.038604196 0.009704812 -0.012220640 14 1 -0.001786380 -0.000216692 0.001225745 15 1 0.000197708 0.000587656 -0.000323506 16 1 -0.002680944 -0.001363173 0.000633402 ------------------------------------------------------------------- Cartesian Forces: Max 0.038604196 RMS 0.012105734 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 = 0.000007341 at pt 27 Maximum DWI gradient std dev = 0.006954569 at pt 35 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 = 0.27286 NET REACTION COORDINATE UP TO THIS POINT = 1.06022 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418640 -0.742068 -0.218513 2 6 0 1.420033 0.739479 -0.218367 3 1 0 2.122381 -1.217482 0.466952 4 1 0 1.422553 -1.220349 -1.197641 5 1 0 1.425068 1.217927 -1.197414 6 1 0 2.124633 1.213385 0.467267 7 6 0 -0.269048 1.394441 0.492369 8 6 0 -1.257901 0.682835 -0.289199 9 1 0 -0.257908 2.481204 0.407054 10 1 0 -0.131365 1.072290 1.526412 11 1 0 -1.847042 1.230320 -1.021348 12 6 0 -1.259289 -0.680456 -0.289174 13 6 0 -0.271848 -1.394027 0.492364 14 1 0 -1.849565 -1.226766 -1.021287 15 1 0 -0.262782 -2.480803 0.406995 16 1 0 -0.133426 -1.072157 1.526392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481548 0.000000 3 H 1.091390 2.189213 0.000000 4 H 1.089707 2.190870 1.805723 0.000000 5 H 2.190861 1.089711 3.031101 2.438278 0.000000 6 H 2.189181 1.091394 2.430868 3.031154 1.805705 7 C 2.813950 1.946051 3.541430 3.543272 2.399282 8 C 3.033021 2.679469 3.950858 3.410603 2.882621 9 H 3.686683 2.498048 4.398824 4.370412 2.646242 10 H 2.956209 2.358357 3.383029 3.884755 3.140529 11 H 3.898659 3.399924 4.895212 4.089879 3.276867 12 C 2.679569 3.033149 3.506539 2.882546 3.410943 13 C 1.946316 2.814151 2.400864 2.399433 3.543611 14 H 3.400080 3.898856 4.241616 3.276874 4.090327 15 H 2.498327 3.686891 2.699737 2.646499 4.370763 16 H 2.358508 2.956255 2.496438 3.140603 3.884908 6 7 8 9 10 6 H 0.000000 7 C 2.400650 0.000000 8 C 3.506459 1.447433 0.000000 9 H 2.699535 1.090164 2.172300 0.000000 10 H 2.496241 1.091780 2.171912 1.803889 0.000000 11 H 4.241516 2.192793 1.087598 2.475963 3.075647 12 C 3.950919 2.428288 1.363292 3.388745 2.764178 13 C 3.541518 2.788470 2.428270 3.876195 2.678004 14 H 4.895343 3.414662 2.128989 4.280488 3.837791 15 H 4.398910 3.876190 3.388739 4.962010 3.727577 16 H 3.382939 2.678004 2.764202 3.727571 2.144448 11 12 13 14 15 11 H 0.000000 12 C 2.128990 0.000000 13 C 3.414639 1.447420 0.000000 14 H 2.457087 1.087599 2.192786 0.000000 15 H 4.280476 2.172309 1.090162 2.475980 0.000000 16 H 3.837820 2.171929 1.091776 3.075664 1.803903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4273948 3.9548200 2.4886970 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9993004519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000099 0.000000 0.000026 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523440013 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.95D-02 9.93D-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= 8.61D-03 2.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 1.28D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-11 1.20D-06. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 238 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035924857 -0.018213655 0.017599917 2 6 -0.035891618 0.018271241 0.017602143 3 1 0.001668383 0.001257133 -0.001379555 4 1 0.001654395 0.001003311 0.000165808 5 1 0.001650737 -0.001007978 0.000166047 6 1 0.001667007 -0.001260578 -0.001380868 7 6 0.041327071 -0.011101064 -0.014090548 8 6 -0.005324475 -0.005301469 -0.003608246 9 1 0.000820889 -0.000740593 -0.000640866 10 1 -0.002165287 0.001265419 0.000289773 11 1 -0.002093160 0.000329948 0.001665130 12 6 -0.005305998 0.005316609 -0.003611949 13 6 0.041350947 0.011028719 -0.014088935 14 1 -0.002091294 -0.000325543 0.001663534 15 1 0.000825086 0.000739631 -0.000642068 16 1 -0.002167824 -0.001261131 0.000290682 ------------------------------------------------------------------- Cartesian Forces: Max 0.041350947 RMS 0.013001010 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 = 0.000006897 at pt 28 Maximum DWI gradient std dev = 0.005177345 at pt 35 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 = 0.27313 NET REACTION COORDINATE UP TO THIS POINT = 1.33335 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402195 -0.749795 -0.210510 2 6 0 1.403602 0.747233 -0.210364 3 1 0 2.129852 -1.211465 0.461053 4 1 0 1.429428 -1.215361 -1.196766 5 1 0 1.431926 1.212918 -1.196538 6 1 0 2.132095 1.207353 0.461363 7 6 0 -0.250510 1.389384 0.485791 8 6 0 -1.259874 0.680636 -0.290796 9 1 0 -0.252278 2.477190 0.403000 10 1 0 -0.141373 1.078384 1.528038 11 1 0 -1.858651 1.232412 -1.011828 12 6 0 -1.261254 -0.678251 -0.290773 13 6 0 -0.253298 -1.389002 0.485787 14 1 0 -1.861166 -1.228834 -1.011774 15 1 0 -0.257130 -2.476796 0.402935 16 1 0 -0.143447 -1.078232 1.528024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497029 0.000000 3 H 1.092530 2.194251 0.000000 4 H 1.090960 2.196686 1.799715 0.000000 5 H 2.196674 1.090964 3.018665 2.428280 0.000000 6 H 2.194219 1.092534 2.418819 3.018721 1.799696 7 C 2.791479 1.906063 3.525783 3.526738 2.385783 8 C 3.023109 2.665523 3.954183 3.412906 2.889546 9 H 3.677921 2.472024 4.391365 4.361458 2.644512 10 H 2.957599 2.349181 3.397106 3.892716 3.149076 11 H 3.899278 3.394118 4.904087 4.103322 3.295814 12 C 2.665618 3.023232 3.514137 2.889477 3.413231 13 C 1.906324 2.791674 2.389881 2.385938 3.527064 14 H 3.394264 3.899463 4.254145 3.295817 4.103747 15 H 2.472288 3.678115 2.702244 2.644757 4.361789 16 H 2.349336 2.957647 2.514769 3.149162 3.892866 6 7 8 9 10 6 H 0.000000 7 C 2.389673 0.000000 8 C 3.514061 1.457473 0.000000 9 H 2.702059 1.090953 2.173524 0.000000 10 H 2.514574 1.093120 2.171959 1.798518 0.000000 11 H 4.254054 2.203093 1.087602 2.476216 3.069803 12 C 3.954242 2.428944 1.358888 3.384695 2.765498 13 C 3.525869 2.778387 2.428925 3.867078 2.680823 14 H 4.904210 3.419354 2.127777 4.280738 3.838176 15 H 4.391442 3.867073 3.384691 4.953988 3.730759 16 H 3.397021 2.680828 2.765525 3.730757 2.156618 11 12 13 14 15 11 H 0.000000 12 C 2.127778 0.000000 13 C 3.419330 1.457459 0.000000 14 H 2.461247 1.087603 2.203085 0.000000 15 H 4.280729 2.173535 1.090951 2.476235 0.000000 16 H 3.838209 2.171980 1.093116 3.069823 1.798535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4451854 3.9955380 2.5037910 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4060972043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000069 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000140 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.530931714 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.44D-02 8.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-11 1.14D-06. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038466568 -0.017128201 0.018709343 2 6 -0.038432909 0.017189492 0.018708912 3 1 0.000944971 0.001181776 -0.001061086 4 1 0.000943493 0.001015480 0.000405396 5 1 0.000940274 -0.001018832 0.000405390 6 1 0.000943112 -0.001183639 -0.001061948 7 6 0.042839880 -0.011905363 -0.015485752 8 6 -0.003661442 -0.004464118 -0.003673807 9 1 0.001323134 -0.000844699 -0.000906900 10 1 -0.001677144 0.001167478 -0.000017602 11 1 -0.002284072 0.000428312 0.002033679 12 6 -0.003646006 0.004475774 -0.003677109 13 6 0.042868889 0.011831407 -0.015486067 14 1 -0.002282847 -0.000423521 0.002032357 15 1 0.001327116 0.000842838 -0.000907932 16 1 -0.001679881 -0.001164184 -0.000016872 ------------------------------------------------------------------- Cartesian Forces: Max 0.042868889 RMS 0.013554446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006379 at pt 28 Maximum DWI gradient std dev = 0.004035758 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 = 0.27324 NET REACTION COORDINATE UP TO THIS POINT = 1.60659 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385327 -0.756821 -0.202343 2 6 0 1.386749 0.754286 -0.202197 3 1 0 2.133516 -1.205943 0.456764 4 1 0 1.432749 -1.210400 -1.194667 5 1 0 1.435232 1.207943 -1.194439 6 1 0 2.135750 1.201824 0.457070 7 6 0 -0.232027 1.384198 0.478880 8 6 0 -1.261111 0.678845 -0.292348 9 1 0 -0.244498 2.472807 0.397802 10 1 0 -0.148740 1.083912 1.527984 11 1 0 -1.870742 1.234934 -1.000849 12 6 0 -1.262485 -0.676456 -0.292326 13 6 0 -0.234801 -1.383848 0.478875 14 1 0 -1.873252 -1.231331 -1.000802 15 1 0 -0.249331 -2.472424 0.397732 16 1 0 -0.150828 -1.083745 1.527973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511108 0.000000 3 H 1.093581 2.198724 0.000000 4 H 1.092103 2.201613 1.793967 0.000000 5 H 2.201600 1.092107 3.006811 2.418344 0.000000 6 H 2.198693 1.093584 2.407767 3.006870 1.793946 7 C 2.768368 1.865768 3.507864 3.507731 2.368716 8 C 3.012121 2.650468 3.954375 3.411790 2.892054 9 H 3.667015 2.444234 4.380825 4.349153 2.637538 10 H 2.955620 2.336644 3.405824 3.895870 3.152132 11 H 3.899575 3.388232 4.910865 4.114642 3.311747 12 C 2.650559 3.012239 3.517714 2.891989 3.412103 13 C 1.866021 2.768556 2.375093 2.368871 3.508044 14 H 3.388368 3.899750 4.263723 3.311747 4.115048 15 H 2.444481 3.667196 2.699151 2.637770 4.349466 16 H 2.336802 2.955670 2.525994 3.152225 3.896016 6 7 8 9 10 6 H 0.000000 7 C 2.374890 0.000000 8 C 3.517641 1.466741 0.000000 9 H 2.698979 1.091695 2.174421 0.000000 10 H 2.525798 1.094407 2.171418 1.793184 0.000000 11 H 4.263637 2.212977 1.087593 2.476535 3.063184 12 C 3.954431 2.429588 1.355302 3.380892 2.766379 13 C 3.507946 2.768048 2.429568 3.857519 2.682885 14 H 4.910980 3.424043 2.127298 4.281305 3.837844 15 H 4.380893 3.857515 3.380889 4.945233 3.732976 16 H 3.405744 2.682896 2.766409 3.732977 2.167657 11 12 13 14 15 11 H 0.000000 12 C 2.127298 0.000000 13 C 3.424019 1.466727 0.000000 14 H 2.466266 1.087594 2.212968 0.000000 15 H 4.281297 2.174433 1.091693 2.476556 0.000000 16 H 3.837879 2.171440 1.094404 3.063205 1.793203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4651360 4.0409587 2.5203617 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9146192374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000194 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538610249 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.31D-02 7.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 9.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-11 1.03D-06. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 236 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039766879 -0.015731423 0.019258882 2 6 -0.039732735 0.015793925 0.019255946 3 1 0.000304022 0.001084131 -0.000757341 4 1 0.000332087 0.001011619 0.000599199 5 1 0.000329240 -0.001013836 0.000598956 6 1 0.000302109 -0.001084709 -0.000757971 7 6 0.043107417 -0.012246704 -0.016423091 8 6 -0.002134445 -0.003671738 -0.003598074 9 1 0.001714870 -0.000905791 -0.001126300 10 1 -0.001216316 0.001077614 -0.000285138 11 1 -0.002379776 0.000506986 0.002337204 12 6 -0.002121539 0.003680227 -0.003600979 13 6 0.043141196 0.012173592 -0.016425539 14 1 -0.002379058 -0.000502014 0.002336109 15 1 0.001718713 0.000903251 -0.001127209 16 1 -0.001218905 -0.001075129 -0.000284654 ------------------------------------------------------------------- Cartesian Forces: Max 0.043141196 RMS 0.013740722 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 = 0.000006011 at pt 19 Maximum DWI gradient std dev = 0.003294372 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 = 0.27330 NET REACTION COORDINATE UP TO THIS POINT = 1.87989 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368183 -0.763186 -0.194064 2 6 0 1.369619 0.760677 -0.193921 3 1 0 2.134038 -1.200902 0.453896 4 1 0 1.433199 -1.205455 -1.191607 5 1 0 1.435669 1.202989 -1.191381 6 1 0 2.136263 1.196782 0.454200 7 6 0 -0.213705 1.378962 0.471682 8 6 0 -1.261716 0.677389 -0.293836 9 1 0 -0.234992 2.468194 0.391601 10 1 0 -0.153857 1.089038 1.526559 11 1 0 -1.883128 1.237819 -0.988521 12 6 0 -1.263085 -0.674997 -0.293815 13 6 0 -0.216464 -1.378642 0.471675 14 1 0 -1.885636 -1.234189 -0.988478 15 1 0 -0.239806 -2.467825 0.391526 16 1 0 -0.155957 -1.088859 1.526550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523863 0.000000 3 H 1.094524 2.202679 0.000000 4 H 1.093124 2.205696 1.788540 0.000000 5 H 2.205683 1.093128 2.995554 2.408445 0.000000 6 H 2.202649 1.094527 2.397685 2.995616 1.788520 7 C 2.744883 1.825436 3.488253 3.486837 2.348867 8 C 3.000263 2.634549 3.951990 3.407882 2.890974 9 H 3.654448 2.415208 4.367888 4.334179 2.626345 10 H 2.950912 2.321390 3.410116 3.895108 3.150678 11 H 3.899513 3.382221 4.915847 4.124180 3.325174 12 C 2.634634 3.000378 3.517967 2.890910 3.408185 13 C 1.825678 2.745062 2.357279 2.349019 3.487136 14 H 3.382348 3.899680 4.270753 3.325170 4.124569 15 H 2.415438 3.654617 2.691490 2.626563 4.334476 16 H 2.321546 2.950963 2.531247 3.150775 3.895251 6 7 8 9 10 6 H 0.000000 7 C 2.357083 0.000000 8 C 3.517895 1.475314 0.000000 9 H 2.691330 1.092380 2.175080 0.000000 10 H 2.531049 1.095629 2.170402 1.787955 0.000000 11 H 4.270671 2.222406 1.087576 2.476876 3.055837 12 C 3.952043 2.430212 1.352386 3.377339 2.766941 13 C 3.488329 2.757606 2.430190 3.847715 2.684426 14 H 4.915954 3.428700 2.127425 4.282159 3.836907 15 H 4.367948 3.847711 3.377335 4.936022 3.734563 16 H 3.410038 2.684441 2.766973 3.734566 2.177898 11 12 13 14 15 11 H 0.000000 12 C 2.127424 0.000000 13 C 3.428675 1.475299 0.000000 14 H 2.472010 1.087577 2.222397 0.000000 15 H 4.282154 2.175093 1.092377 2.476899 0.000000 16 H 3.836943 2.170425 1.095626 3.055860 1.787975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4868999 4.0903203 2.5380581 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5115174323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000290 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000201 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546295881 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.22D-02 7.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-08 2.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-11 8.60D-07. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 236 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039834957 -0.014021984 0.019248834 2 6 -0.039800469 0.014083302 0.019243509 3 1 -0.000242437 0.000971981 -0.000473703 4 1 -0.000174333 0.000994050 0.000744598 5 1 -0.000176821 -0.000995366 0.000744140 6 1 -0.000244109 -0.000971574 -0.000474248 7 6 0.042137333 -0.012139988 -0.016881139 8 6 -0.000740796 -0.002937336 -0.003401192 9 1 0.002001082 -0.000925975 -0.001301395 10 1 -0.000793677 0.000995794 -0.000505220 11 1 -0.002392799 0.000561192 0.002576815 12 6 -0.000729858 0.002942994 -0.003403728 13 6 0.042175403 0.012070212 -0.016885957 14 1 -0.002392459 -0.000556233 0.002575905 15 1 0.002004831 0.000922969 -0.001302221 16 1 -0.000795934 -0.000994038 -0.000504996 ------------------------------------------------------------------- Cartesian Forces: Max 0.042175403 RMS 0.013550475 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= -0.0013183545 Current lowest Hessian eigenvalue = 0.0014558866 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005872 at pt 19 Maximum DWI gradient std dev = 0.002819125 at pt 47 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 = 0.27333 NET REACTION COORDINATE UP TO THIS POINT = 2.15323 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350856 -0.768903 -0.185706 2 6 0 1.352308 0.766420 -0.185565 3 1 0 2.131914 -1.196299 0.452311 4 1 0 1.431297 -1.200478 -1.187776 5 1 0 1.433755 1.198006 -1.187553 6 1 0 2.134131 1.192182 0.452611 7 6 0 -0.195618 1.373737 0.464218 8 6 0 -1.261752 0.676206 -0.295249 9 1 0 -0.224028 2.463450 0.384445 10 1 0 -0.157030 1.093917 1.523995 11 1 0 -1.895732 1.241014 -0.974833 12 6 0 -1.263116 -0.673812 -0.295229 13 6 0 -0.198359 -1.373447 0.464209 14 1 0 -1.898239 -1.237359 -0.974794 15 1 0 -0.228822 -2.463097 0.384366 16 1 0 -0.159140 -1.093731 1.523987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535324 0.000000 3 H 1.095346 2.206114 0.000000 4 H 1.094017 2.208926 1.783471 0.000000 5 H 2.208914 1.094020 2.984841 2.398485 0.000000 6 H 2.206087 1.095349 2.388482 2.984907 1.783452 7 C 2.721192 1.785252 3.467366 3.464465 2.326818 8 C 2.987652 2.617915 3.947415 3.401626 2.886908 9 H 3.640527 2.385300 4.353025 4.316983 2.611660 10 H 2.943959 2.303899 3.410698 3.891109 3.145461 11 H 3.899080 3.376085 4.919265 4.132233 3.336553 12 C 2.617994 2.987765 3.515400 2.886846 3.401920 13 C 1.785478 2.721361 2.337027 2.326962 3.464749 14 H 3.376201 3.899239 4.275564 3.336545 4.132608 15 H 2.385511 3.640684 2.680013 2.611864 4.317264 16 H 2.304051 2.944012 2.531390 3.145559 3.891249 6 7 8 9 10 6 H 0.000000 7 C 2.336841 0.000000 8 C 3.515331 1.483234 0.000000 9 H 2.679866 1.092998 2.175568 0.000000 10 H 2.531193 1.096775 2.168996 1.782886 0.000000 11 H 4.275486 2.231339 1.087554 2.477212 3.047764 12 C 3.947466 2.430796 1.350019 3.374029 2.767286 13 C 3.467434 2.747185 2.430773 3.837811 2.685654 14 H 4.919366 3.433292 2.128057 4.283281 3.835441 15 H 4.353076 3.837808 3.374025 4.926549 3.735807 16 H 3.410621 2.685673 2.767318 3.735813 2.187649 11 12 13 14 15 11 H 0.000000 12 C 2.128056 0.000000 13 C 3.433267 1.483221 0.000000 14 H 2.478374 1.087554 2.231332 0.000000 15 H 4.283276 2.175582 1.092996 2.477237 0.000000 16 H 3.835478 2.169019 1.096772 3.047787 1.782906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102754 4.1431491 2.5566535 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1885334390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000364 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000227 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553793340 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.15D-02 7.36D-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= 4.82D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-08 2.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-11 6.95D-07. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038643708 -0.012023891 0.018664690 2 6 -0.038609264 0.012081626 0.018657194 3 1 -0.000680120 0.000853378 -0.000218080 4 1 -0.000565588 0.000966068 0.000838081 5 1 -0.000567700 -0.000966712 0.000837380 6 1 -0.000681362 -0.000852283 -0.000218641 7 6 0.039923537 -0.011575931 -0.016819337 8 6 0.000499628 -0.002275546 -0.003103992 9 1 0.002180423 -0.000905523 -0.001431498 10 1 -0.000423381 0.000922970 -0.000670371 11 1 -0.002332837 0.000587308 0.002750405 12 6 0.000509245 0.002278703 -0.003106218 13 6 0.039964997 0.011511942 -0.016826597 14 1 -0.002332723 -0.000582503 0.002749671 15 1 0.002184095 0.000902300 -0.001432288 16 1 -0.000425244 -0.000921906 -0.000670397 ------------------------------------------------------------------- Cartesian Forces: Max 0.039964997 RMS 0.012971219 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 = 0.000005973 at pt 19 Maximum DWI gradient std dev = 0.002555353 at pt 71 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 = 0.27335 NET REACTION COORDINATE UP TO THIS POINT = 2.42657 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333413 -0.773959 -0.177285 2 6 0 1.334881 0.771502 -0.177148 3 1 0 2.127523 -1.192064 0.451907 4 1 0 1.427459 -1.195382 -1.183315 5 1 0 1.429906 1.192908 -1.183096 6 1 0 2.129735 1.187953 0.452204 7 6 0 -0.177830 1.368586 0.456497 8 6 0 -1.261252 0.675247 -0.296580 9 1 0 -0.211766 2.458656 0.376299 10 1 0 -0.158518 1.098721 1.520473 11 1 0 -1.908573 1.244481 -0.959651 12 6 0 -1.262612 -0.672852 -0.296561 13 6 0 -0.180552 -1.368324 0.456484 14 1 0 -1.911080 -1.240799 -0.959616 15 1 0 -0.216541 -2.458322 0.376215 16 1 0 -0.160637 -1.098531 1.520464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545462 0.000000 3 H 1.096040 2.208978 0.000000 4 H 1.094778 2.211239 1.778779 0.000000 5 H 2.211229 1.094780 2.974558 2.388291 0.000000 6 H 2.208956 1.096043 2.380018 2.974627 1.778761 7 C 2.697413 1.745368 3.445519 3.440911 2.303030 8 C 2.974343 2.600660 3.940923 3.393334 2.880315 9 H 3.625443 2.354763 4.336560 4.297843 2.594016 10 H 2.935162 2.284564 3.408154 3.884418 3.137077 11 H 3.898291 3.369868 4.921312 4.139089 3.346346 12 C 2.600730 2.974455 3.510384 2.880251 3.393620 13 C 1.745573 2.697570 2.314800 2.303160 3.441178 14 H 3.369972 3.898444 4.278444 3.346332 4.139452 15 H 2.354952 3.625587 2.665291 2.594202 4.298106 16 H 2.284707 2.935215 2.527101 3.137172 3.884554 6 7 8 9 10 6 H 0.000000 7 C 2.314628 0.000000 8 C 3.510319 1.490519 0.000000 9 H 2.665160 1.093543 2.175945 0.000000 10 H 2.526908 1.097836 2.167264 1.778031 0.000000 11 H 4.278371 2.239720 1.087527 2.477526 3.038906 12 C 3.940972 2.431320 1.348099 3.370958 2.767509 13 C 3.445577 2.736911 2.431296 3.827948 2.686795 14 H 4.921408 3.437793 2.129113 4.284659 3.833492 15 H 4.336601 3.827946 3.370953 4.916981 3.737010 16 H 3.408078 2.686817 2.767542 3.737019 2.197252 11 12 13 14 15 11 H 0.000000 12 C 2.129112 0.000000 13 C 3.437767 1.490507 0.000000 14 H 2.485281 1.087528 2.239716 0.000000 15 H 4.284654 2.175958 1.093542 2.477553 0.000000 16 H 3.833530 2.167286 1.097834 3.038928 1.778050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5351370 4.1991477 2.5759875 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9404033498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000424 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000253 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.560890792 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.09D-02 8.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-03 1.60D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-08 2.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-11 7.08D-07. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036123781 -0.009762281 0.017477412 2 6 -0.036090183 0.009814096 0.017468096 3 1 -0.000995097 0.000734821 0.000001198 4 1 -0.000831059 0.000929212 0.000876338 5 1 -0.000832789 -0.000929446 0.000875425 6 1 -0.000995819 -0.000733336 0.000000564 7 6 0.036433528 -0.010528662 -0.016185646 8 6 0.001553720 -0.001692403 -0.002721873 9 1 0.002247051 -0.000843327 -0.001513912 10 1 -0.000120339 0.000861941 -0.000773802 11 1 -0.002206807 0.000581409 0.002852249 12 6 0.001562594 0.001693477 -0.002723867 13 6 0.036476940 0.010472803 -0.016195063 14 1 -0.002206775 -0.000576906 0.002851666 15 1 0.002250623 0.000840103 -0.001514722 16 1 -0.000121809 -0.000861501 -0.000774063 ------------------------------------------------------------------- Cartesian Forces: Max 0.036476940 RMS 0.011981781 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 = 0.000006291 at pt 19 Maximum DWI gradient std dev = 0.002501285 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 = 0.27336 NET REACTION COORDINATE UP TO THIS POINT = 2.69993 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315914 -0.778303 -0.168808 2 6 0 1.317398 0.775870 -0.168676 3 1 0 2.121153 -1.188102 0.452627 4 1 0 1.422038 -1.190034 -1.178326 5 1 0 1.424477 1.187559 -1.178113 6 1 0 2.123363 1.184000 0.452920 7 6 0 -0.160417 1.363593 0.448506 8 6 0 -1.260217 0.674470 -0.297820 9 1 0 -0.198278 2.453902 0.367015 10 1 0 -0.158559 1.103685 1.516131 11 1 0 -1.921775 1.248190 -0.942676 12 6 0 -1.261572 -0.672075 -0.297802 13 6 0 -0.163117 -1.363357 0.448488 14 1 0 -1.924282 -1.244481 -0.942644 15 1 0 -0.203031 -2.453586 0.366926 16 1 0 -0.160685 -1.103494 1.516121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554174 0.000000 3 H 1.096598 2.211160 0.000000 4 H 1.095405 2.212493 1.774478 0.000000 5 H 2.212486 1.095407 2.964529 2.377594 0.000000 6 H 2.211143 1.096600 2.372103 2.964601 1.774464 7 C 2.673639 1.705951 3.422971 3.416396 2.277887 8 C 2.960345 2.582839 3.932685 3.383217 2.871543 9 H 3.609298 2.323796 4.318713 4.276888 2.573787 10 H 2.924887 2.263732 3.403001 3.875504 3.126018 11 H 3.897200 3.363688 4.922159 4.145063 3.355072 12 C 2.582897 2.960457 3.503178 2.871475 3.383496 13 C 1.706128 2.673782 2.290987 2.277999 3.416644 14 H 3.363779 3.897349 4.279661 3.355051 4.145413 15 H 2.323957 3.609427 2.647759 2.573950 4.277133 16 H 2.263863 2.924941 2.518921 3.126107 3.875636 6 7 8 9 10 6 H 0.000000 7 C 2.290835 0.000000 8 C 3.503119 1.497148 0.000000 9 H 2.647649 1.094005 2.176258 0.000000 10 H 2.518737 1.098808 2.165247 1.773452 0.000000 11 H 4.279596 2.247462 1.087498 2.477796 3.029116 12 C 3.932732 2.431762 1.346546 3.368132 2.767728 13 C 3.423016 2.726952 2.431737 3.818290 2.688156 14 H 4.922250 3.442174 2.130528 4.286295 3.831088 15 H 4.318743 3.818289 3.368125 4.907491 3.738560 16 H 3.402925 2.688181 2.767762 3.738572 2.207180 11 12 13 14 15 11 H 0.000000 12 C 2.130527 0.000000 13 C 3.442149 1.497138 0.000000 14 H 2.492671 1.087498 2.247460 0.000000 15 H 4.286290 2.176271 1.094004 2.477824 0.000000 16 H 3.831126 2.165269 1.098806 3.029137 1.773469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5614020 4.2581444 2.5959298 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7637848021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000475 0.000000 0.000398 Rot= 1.000000 0.000000 -0.000282 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567356982 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 7.03D-02 8.51D-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= 4.04D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-08 2.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-11 7.78D-07. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032168706 -0.007264532 0.015647674 2 6 -0.032137429 0.007308157 0.015637211 3 1 -0.001173294 0.000620333 0.000176055 4 1 -0.000960574 0.000881556 0.000856507 5 1 -0.000961940 -0.000881634 0.000855432 6 1 -0.001173492 -0.000618753 0.000175328 7 6 0.031614262 -0.008960511 -0.014922119 8 6 0.002373426 -0.001185559 -0.002262768 9 1 0.002190760 -0.000737241 -0.001544352 10 1 0.000100234 0.000817341 -0.000809137 11 1 -0.002018002 0.000537864 0.002871525 12 6 0.002382001 0.001185031 -0.002264618 13 6 0.031657374 0.008914891 -0.014932967 14 1 -0.002017904 -0.000533806 0.002871064 15 1 0.002194153 0.000734231 -0.001545216 16 1 0.000099132 -0.000817367 -0.000809618 ------------------------------------------------------------------- Cartesian Forces: Max 0.032168706 RMS 0.010553863 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 = 0.000006776 at pt 19 Maximum DWI gradient std dev = 0.002719433 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 = 0.27336 NET REACTION COORDINATE UP TO THIS POINT = 2.97329 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298436 -0.781811 -0.160268 2 6 0 1.299937 0.779401 -0.160143 3 1 0 2.113013 -1.184284 0.454474 4 1 0 1.415361 -1.184231 -1.172875 5 1 0 1.417792 1.181755 -1.172669 6 1 0 2.115223 1.180192 0.454761 7 6 0 -0.143495 1.358895 0.440199 8 6 0 -1.258613 0.673844 -0.298953 9 1 0 -0.183544 2.449310 0.356252 10 1 0 -0.157393 1.109206 1.511075 11 1 0 -1.935627 1.252109 -0.923334 12 6 0 -1.259963 -0.671450 -0.298937 13 6 0 -0.146170 -1.358683 0.440174 14 1 0 -1.938134 -1.248373 -0.923304 15 1 0 -0.188274 -2.449013 0.356157 16 1 0 -0.159526 -1.109015 1.511061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561213 0.000000 3 H 1.097009 2.212444 0.000000 4 H 1.095895 2.212420 1.770588 0.000000 5 H 2.212418 1.095896 2.954500 2.365988 0.000000 6 H 2.212433 1.097010 2.364477 2.954573 1.770577 7 C 2.649971 1.667248 3.399969 3.391096 2.251741 8 C 2.945617 2.564486 3.922774 3.371397 2.860856 9 H 3.592102 2.292590 4.299630 4.254097 2.551190 10 H 2.913549 2.241774 3.395769 3.864841 3.112709 11 H 3.895929 3.357795 4.921977 4.150560 3.363412 12 C 2.564530 2.945729 3.493937 2.860782 3.371669 13 C 1.667392 2.650096 2.265949 2.251830 3.391322 14 H 3.357869 3.896073 4.279506 3.363381 4.150897 15 H 2.292720 3.592214 2.627761 2.551325 4.254320 16 H 2.241887 2.913601 2.507285 3.112786 3.864967 6 7 8 9 10 6 H 0.000000 7 C 2.265822 0.000000 8 C 3.493886 1.503040 0.000000 9 H 2.627678 1.094374 2.176545 0.000000 10 H 2.507114 1.099688 2.162967 1.769231 0.000000 11 H 4.279451 2.254410 1.087470 2.477988 3.018093 12 C 3.922820 2.432103 1.345294 3.365574 2.768129 13 C 3.399999 2.717579 2.432078 3.809100 2.690247 14 H 4.922062 3.446406 2.132247 4.288205 3.828239 15 H 4.299646 3.809099 3.365566 4.898325 3.741084 16 H 3.395692 2.690276 2.768164 3.741101 2.218222 11 12 13 14 15 11 H 0.000000 12 C 2.132246 0.000000 13 C 3.446382 1.503033 0.000000 14 H 2.500483 1.087470 2.254413 0.000000 15 H 4.288199 2.176556 1.094373 2.478017 0.000000 16 H 3.828279 2.162988 1.099687 3.018112 1.769244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5889937 4.3200546 2.6163336 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6561506372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000526 0.000000 0.000473 Rot= 1.000000 0.000000 -0.000317 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572940575 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-02 8.51D-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= 3.83D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-08 2.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-11 8.36D-07. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026655555 -0.004584774 0.013136849 2 6 -0.026629025 0.004618129 0.013126378 3 1 -0.001198884 0.000510918 0.000298077 4 1 -0.000943347 0.000815944 0.000776262 5 1 -0.000944410 -0.000816100 0.000775123 6 1 -0.001198653 -0.000509527 0.000297274 7 6 0.025421857 -0.006831688 -0.012973140 8 6 0.002883128 -0.000746928 -0.001726001 9 1 0.001995896 -0.000584938 -0.001516443 10 1 0.000222763 0.000795050 -0.000771072 11 1 -0.001763975 0.000447346 0.002789073 12 6 0.002891677 0.000745383 -0.001727797 13 6 0.025461259 0.006798007 -0.012984211 14 1 -0.001763666 -0.000443886 0.002788701 15 1 0.001998951 0.000582346 -0.001517336 16 1 0.000221985 -0.000795282 -0.000771735 ------------------------------------------------------------------- Cartesian Forces: Max 0.026655555 RMS 0.008661223 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 = 0.000007324 at pt 19 Maximum DWI gradient std dev = 0.003404535 at pt 72 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 = 0.27334 NET REACTION COORDINATE UP TO THIS POINT = 3.24662 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281142 -0.784224 -0.151641 2 6 0 1.282661 0.781835 -0.151523 3 1 0 2.103255 -1.180421 0.457569 4 1 0 1.407821 -1.177652 -1.166980 5 1 0 1.410244 1.175173 -1.166785 6 1 0 2.105468 1.176339 0.457849 7 6 0 -0.127290 1.354773 0.431457 8 6 0 -1.256353 0.673343 -0.299929 9 1 0 -0.167450 2.445112 0.343246 10 1 0 -0.155340 1.116085 1.505376 11 1 0 -1.950739 1.256168 -0.900514 12 6 0 -1.257696 -0.670950 -0.299914 13 6 0 -0.129938 -1.354581 0.431424 14 1 0 -1.953243 -1.252402 -0.900488 15 1 0 -0.172156 -2.444837 0.343143 16 1 0 -0.157478 -1.115896 1.505357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566060 0.000000 3 H 1.097260 2.212424 0.000000 4 H 1.096242 2.210522 1.767144 0.000000 5 H 2.210525 1.096243 2.944081 2.352826 0.000000 6 H 2.212420 1.097260 2.356762 2.944157 1.767137 7 C 2.626593 1.629750 3.376866 3.365225 2.225004 8 C 2.930081 2.545660 3.911165 3.357943 2.848510 9 H 3.573786 2.261440 4.279447 4.229265 2.526273 10 H 2.901786 2.219208 3.387195 3.853075 3.097578 11 H 3.894749 3.352738 4.920999 4.156249 3.372486 12 C 2.545686 2.930191 3.482719 2.848426 3.358205 13 C 1.629853 2.626697 2.240127 2.225062 3.365425 14 H 3.352791 3.894887 4.278396 3.372440 4.156570 15 H 2.261531 3.573877 2.605636 2.526372 4.229461 16 H 2.219297 2.901834 2.492577 3.097638 3.853192 6 7 8 9 10 6 H 0.000000 7 C 2.240032 0.000000 8 C 3.482682 1.507997 0.000000 9 H 2.605586 1.094639 2.176821 0.000000 10 H 2.492428 1.100482 2.160411 1.765505 0.000000 11 H 4.278357 2.260274 1.087456 2.478033 3.005227 12 C 3.911209 2.432339 1.344294 3.363352 2.769071 13 C 3.376877 2.709355 2.432316 3.800901 2.694106 14 H 4.921077 3.450441 2.134203 4.290401 3.824967 15 H 4.279445 3.800900 3.363342 4.889951 3.745828 16 H 3.387114 2.694138 2.769108 3.745849 2.231982 11 12 13 14 15 11 H 0.000000 12 C 2.134201 0.000000 13 C 3.450418 1.507993 0.000000 14 H 2.508572 1.087456 2.260281 0.000000 15 H 4.290394 2.176831 1.094639 2.478061 0.000000 16 H 3.825009 2.160430 1.100482 3.005245 1.765514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177241 4.3847706 2.6369030 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6125619425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000588 0.000000 0.000571 Rot= 1.000000 0.000000 -0.000364 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577378681 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-02 7.93D-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= 3.71D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-08 2.78D-05. 44 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-11 8.69D-07. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 235 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019508533 -0.001874254 0.009937722 2 6 -0.019490179 0.001895703 0.009928933 3 1 -0.001053417 0.000403570 0.000357317 4 1 -0.000766873 0.000717014 0.000635065 5 1 -0.000767743 -0.000717429 0.000634022 6 1 -0.001052969 -0.000402617 0.000356506 7 6 0.017909296 -0.004129510 -0.010310006 8 6 0.002948262 -0.000364061 -0.001100766 9 1 0.001639820 -0.000386878 -0.001419820 10 1 0.000232473 0.000800319 -0.000657944 11 1 -0.001430960 0.000293439 0.002570407 12 6 0.002956809 0.000362276 -0.001102626 13 6 0.017940160 0.004108711 -0.010319594 14 1 -0.001430303 -0.000290740 0.002570091 15 1 0.001642252 0.000384896 -0.001420619 16 1 0.000231904 -0.000800438 -0.000658689 ------------------------------------------------------------------- Cartesian Forces: Max 0.019508533 RMS 0.006307405 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 = 0.000007681 at pt 19 Maximum DWI gradient std dev = 0.005168844 at pt 73 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 = 0.27325 NET REACTION COORDINATE UP TO THIS POINT = 3.51987 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264547 -0.784997 -0.142874 2 6 0 1.266080 0.782624 -0.142764 3 1 0 2.092099 -1.176208 0.462312 4 1 0 1.400264 -1.169753 -1.160577 5 1 0 1.402676 1.167266 -1.160393 6 1 0 2.094317 1.172133 0.462582 7 6 0 -0.112381 1.351966 0.421968 8 6 0 -1.253300 0.672952 -0.300560 9 1 0 -0.149888 2.441913 0.326062 10 1 0 -0.153020 1.126367 1.499056 11 1 0 -1.968486 1.260074 -0.871924 12 6 0 -1.254634 -0.670561 -0.300546 13 6 0 -0.115003 -1.351789 0.421926 14 1 0 -1.970981 -1.256275 -0.871901 15 1 0 -0.154570 -2.441658 0.325951 16 1 0 -0.155165 -1.126177 1.499029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567622 0.000000 3 H 1.097332 2.210305 0.000000 4 H 1.096438 2.205839 1.764213 0.000000 5 H 2.205846 1.096438 2.932634 2.337020 0.000000 6 H 2.210306 1.097332 2.348342 2.932710 1.764210 7 C 2.604149 1.594750 3.354552 3.339403 2.198495 8 C 2.913767 2.526698 3.897827 3.343141 2.835114 9 H 3.554360 2.231144 4.258623 4.202047 2.498946 10 H 2.891149 2.197174 3.378941 3.841680 3.081319 11 H 3.894398 3.349933 4.919756 4.163634 3.384755 12 C 2.526704 2.913871 3.469619 2.835018 3.343389 13 C 1.594808 2.604225 2.214443 2.198519 3.339570 14 H 3.349960 3.894524 4.277284 3.384688 4.163934 15 H 2.231192 3.554425 2.582146 2.499003 4.202210 16 H 2.197233 2.891184 2.475375 3.081358 3.841781 6 7 8 9 10 6 H 0.000000 7 C 2.214387 0.000000 8 C 3.469598 1.511556 0.000000 9 H 2.582138 1.094801 2.177016 0.000000 10 H 2.475257 1.101210 2.157503 1.762551 0.000000 11 H 4.277267 2.264448 1.087502 2.477744 2.989204 12 C 3.897867 2.432568 1.343514 3.361637 2.771475 13 C 3.354539 2.703757 2.432547 3.795074 2.702390 14 H 4.919824 3.454188 2.136215 4.292795 3.821440 15 H 4.258597 3.795073 3.361624 4.883573 3.755926 16 H 3.378850 2.702422 2.771513 3.755948 2.252545 11 12 13 14 15 11 H 0.000000 12 C 2.136214 0.000000 13 C 3.454168 1.511555 0.000000 14 H 2.516350 1.087502 2.264458 0.000000 15 H 4.292786 2.177022 1.094801 2.477768 0.000000 16 H 3.821485 2.157520 1.101211 2.989218 1.762555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6466681 4.4514699 2.6565918 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6089107186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000684 0.000000 0.000704 Rot= 1.000000 0.000000 -0.000432 0.000000 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.580435545 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-02 7.19D-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= 3.66D-03 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-08 3.15D-05. 44 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-11 8.66D-07. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 235 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010934463 0.000418097 0.006179830 2 6 -0.010927705 -0.000409116 0.006174713 3 1 -0.000722362 0.000287610 0.000343471 4 1 -0.000422220 0.000555110 0.000440051 5 1 -0.000423040 -0.000555867 0.000439346 6 1 -0.000722044 -0.000287243 0.000342791 7 6 0.009514184 -0.000976538 -0.007020613 8 6 0.002303026 -0.000019513 -0.000368861 9 1 0.001097537 -0.000158539 -0.001235328 10 1 0.000124744 0.000830855 -0.000482779 11 1 -0.000976832 0.000047210 0.002152257 12 6 0.002310919 0.000018784 -0.000370943 13 6 0.009531031 0.000967994 -0.007026632 14 1 -0.000975790 -0.000045555 0.002151906 15 1 0.001098909 0.000157286 -0.001235793 16 1 0.000124106 -0.000830575 -0.000483415 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934463 RMS 0.003622386 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 = 0.000007120 at pt 28 Maximum DWI gradient std dev = 0.010423583 at pt 49 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 = 0.27278 NET REACTION COORDINATE UP TO THIS POINT = 3.79265 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251141 -0.783266 -0.133995 2 6 0 1.252678 0.780900 -0.133891 3 1 0 2.080850 -1.171359 0.470043 4 1 0 1.396301 -1.160050 -1.153439 5 1 0 1.398695 1.157542 -1.153265 6 1 0 2.083071 1.167287 0.470301 7 6 0 -0.100808 1.353101 0.410846 8 6 0 -1.249797 0.672668 -0.299910 9 1 0 -0.132159 2.441867 0.298983 10 1 0 -0.152252 1.146710 1.492056 11 1 0 -1.991868 1.262298 -0.833599 12 6 0 -1.251117 -0.670277 -0.299902 13 6 0 -0.103411 -1.352932 0.410796 14 1 0 -1.994342 -1.258457 -0.833584 15 1 0 -0.136827 -2.441630 0.298869 16 1 0 -0.154418 -1.146507 1.492021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564166 0.000000 3 H 1.097222 2.204976 0.000000 4 H 1.096496 2.197132 1.761939 0.000000 5 H 2.197138 1.096496 2.919631 2.317593 0.000000 6 H 2.204980 1.097222 2.338647 2.919706 1.761939 7 C 2.586249 1.567188 3.337070 3.317266 2.175591 8 C 2.898614 2.510310 3.884132 3.330046 2.824505 9 H 3.535883 2.205440 4.240527 4.173670 2.470228 10 H 2.887622 2.179759 3.377084 3.836379 3.066476 11 H 3.897548 3.353865 4.920285 4.177291 3.407210 12 C 2.510296 2.898700 3.456285 2.824398 3.330264 13 C 1.567204 2.586291 2.192596 2.175585 3.317392 14 H 3.353862 3.897650 4.279511 3.407117 4.177552 15 H 2.205447 3.535916 2.561441 2.470248 4.173794 16 H 2.179786 2.887629 2.457942 3.066491 3.836448 6 7 8 9 10 6 H 0.000000 7 C 2.192576 0.000000 8 C 3.456282 1.512726 0.000000 9 H 2.561473 1.094946 2.176661 0.000000 10 H 2.457860 1.101934 2.154174 1.761039 0.000000 11 H 4.279522 2.265611 1.087729 2.476417 2.967528 12 C 3.884156 2.433605 1.342946 3.360978 2.778500 13 C 3.337027 2.706034 2.433590 3.796555 2.723916 14 H 4.920330 3.457500 2.137381 4.294511 3.819257 15 H 4.240474 3.796554 3.360966 4.883499 3.781550 16 H 3.376967 2.723940 2.778538 3.781568 2.293218 11 12 13 14 15 11 H 0.000000 12 C 2.137380 0.000000 13 C 3.457487 1.512725 0.000000 14 H 2.520756 1.087729 2.265618 0.000000 15 H 4.294502 2.176663 1.094946 2.476431 0.000000 16 H 3.819302 2.154189 1.101934 2.967540 1.761041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6695611 4.5126564 2.6697191 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4772865396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000829 0.000000 0.000828 Rot= 1.000000 0.000000 -0.000499 0.000000 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.582065134 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 6.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-03 1.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-08 3.15D-05. 44 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-11 8.27D-07. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 234 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002637745 0.001073922 0.002615645 2 6 -0.002640775 -0.001075028 0.002614824 3 1 -0.000268772 0.000139136 0.000268236 4 1 0.000031365 0.000293461 0.000236368 5 1 0.000030587 -0.000294362 0.000236152 6 1 -0.000268894 -0.000139174 0.000267893 7 6 0.002248714 0.001831532 -0.003735132 8 6 0.000553650 0.000294651 0.000429225 9 1 0.000425055 0.000003996 -0.000931095 10 1 -0.000033641 0.000840194 -0.000331851 11 1 -0.000319987 -0.000297979 0.001451492 12 6 0.000558875 -0.000292820 0.000426959 13 6 0.002249813 -0.001831882 -0.003736670 14 1 -0.000318675 0.000298344 0.001451040 15 1 0.000425166 -0.000004492 -0.000930967 16 1 -0.000034736 -0.000839497 -0.000332120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736670 RMS 0.001328814 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 = 0.000003767 at pt 32 Maximum DWI gradient std dev = 0.031855832 at pt 37 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 = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 4.06137 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248235 -0.781187 -0.126402 2 6 0 1.249761 0.778809 -0.126299 3 1 0 2.074613 -1.168154 0.482722 4 1 0 1.405969 -1.152486 -1.146044 5 1 0 1.408335 1.149935 -1.145874 6 1 0 2.076825 1.164080 0.482969 7 6 0 -0.096724 1.362287 0.397982 8 6 0 -1.249755 0.672524 -0.295468 9 1 0 -0.122490 2.448348 0.258260 10 1 0 -0.154784 1.184702 1.484589 11 1 0 -2.016913 1.259307 -0.795523 12 6 0 -1.251058 -0.670125 -0.295469 13 6 0 -0.099335 -1.362117 0.397929 14 1 0 -2.019352 -1.255418 -0.795526 15 1 0 -0.127175 -2.448120 0.258160 16 1 0 -0.157009 -1.184465 1.484545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559997 0.000000 3 H 1.097122 2.200444 0.000000 4 H 1.096545 2.189562 1.760741 0.000000 5 H 2.189563 1.096545 2.910290 2.302422 0.000000 6 H 2.200446 1.097122 2.332235 2.910362 1.760741 7 C 2.584255 1.558313 3.335419 3.311523 2.166515 8 C 2.895136 2.507487 3.878802 3.332718 2.831351 9 H 3.529412 2.195066 4.237538 4.156231 2.449672 10 H 2.903183 2.175421 3.392621 3.849497 3.060046 11 H 3.908009 3.368961 4.926162 4.201873 3.444856 12 C 2.507466 2.895190 3.451623 2.831244 3.332893 13 C 1.558315 2.584267 2.184230 2.166503 3.311615 14 H 3.368938 3.908074 4.289765 3.444747 4.202083 15 H 2.195064 3.529424 2.556680 2.449691 4.156332 16 H 2.175430 2.903148 2.446233 3.060053 3.849523 6 7 8 9 10 6 H 0.000000 7 C 2.184222 0.000000 8 C 3.451627 1.511994 0.000000 9 H 2.556721 1.095315 2.175061 0.000000 10 H 2.446170 1.102552 2.151718 1.761172 0.000000 11 H 4.289791 2.263224 1.087613 2.472472 2.944826 12 C 3.878799 2.438044 1.342650 3.362314 2.794782 13 C 3.335352 2.724405 2.438038 3.813094 2.769510 14 H 4.926174 3.460251 2.135252 4.292602 3.824882 15 H 4.237469 3.813093 3.362307 4.896470 3.834355 16 H 3.392468 2.769513 2.794808 3.834358 2.369168 11 12 13 14 15 11 H 0.000000 12 C 2.135251 0.000000 13 C 3.460246 1.511992 0.000000 14 H 2.514727 1.087612 2.263225 0.000000 15 H 4.292596 2.175059 1.095314 2.472474 0.000000 16 H 3.824916 2.151730 1.102552 2.944840 1.761174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6655530 4.5362412 2.6597524 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6136375031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000598 0.000001 0.000432 Rot= 1.000000 0.000000 -0.000273 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.582829091 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 6.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-08 3.03D-05. 44 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-11 7.85D-07. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 234 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262593 0.000094719 0.001176440 2 6 0.000260769 -0.000097574 0.001176349 3 1 -0.000070384 0.000028834 0.000206829 4 1 0.000229816 0.000090861 0.000160762 5 1 0.000229381 -0.000091564 0.000160697 6 1 -0.000070515 -0.000028820 0.000206709 7 6 0.000238310 0.002174411 -0.002166887 8 6 -0.000733631 0.000282859 0.000898338 9 1 0.000086134 -0.000106091 -0.000602113 10 1 -0.000036899 0.000703878 -0.000374926 11 1 0.000026216 -0.000311831 0.000702724 12 6 -0.000731943 -0.000279994 0.000896680 13 6 0.000235274 -0.002173613 -0.002167347 14 1 0.000026928 0.000311584 0.000702266 15 1 0.000086184 0.000105698 -0.000601861 16 1 -0.000038232 -0.000703357 -0.000374660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174411 RMS 0.000766673 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 = 0.000001203 at pt 73 Maximum DWI gradient std dev = 0.066681484 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26489 NET REACTION COORDINATE UP TO THIS POINT = 4.32627 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250736 -0.780980 -0.120014 2 6 0 1.252255 0.778587 -0.119913 3 1 0 2.070991 -1.167076 0.497913 4 1 0 1.423587 -1.148653 -1.138619 5 1 0 1.425931 1.146053 -1.138452 6 1 0 2.073195 1.163005 0.498150 7 6 0 -0.095494 1.373374 0.385029 8 6 0 -1.253205 0.672435 -0.288811 9 1 0 -0.118755 2.455642 0.216317 10 1 0 -0.156801 1.226244 1.476226 11 1 0 -2.035835 1.254874 -0.768853 12 6 0 -1.254500 -0.670025 -0.288820 13 6 0 -0.098122 -1.373202 0.384975 14 1 0 -2.038251 -1.250946 -0.768873 15 1 0 -0.123463 -2.455418 0.216232 16 1 0 -0.159105 -1.225985 1.476178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559567 0.000000 3 H 1.097143 2.199464 0.000000 4 H 1.096639 2.186635 1.760031 0.000000 5 H 2.186634 1.096639 2.905919 2.294708 0.000000 6 H 2.199464 1.097143 2.330082 2.905988 1.760030 7 C 2.590105 1.557294 3.340702 3.315076 2.165041 8 C 2.900108 2.513389 3.879821 3.347200 2.850258 9 H 3.530488 2.192085 4.242449 4.147965 2.436489 10 H 2.925421 2.175660 3.412937 3.869777 3.057452 11 H 3.920108 3.385190 4.933210 4.228625 3.483141 12 C 2.513367 2.900142 3.453244 2.850156 3.347346 13 C 1.557292 2.590102 2.181810 2.165031 3.315150 14 H 3.385162 3.920151 4.300889 3.483030 4.228800 15 H 2.192083 3.530493 2.560234 2.436518 4.148058 16 H 2.175662 2.925363 2.435939 3.057459 3.869779 6 7 8 9 10 6 H 0.000000 7 C 2.181803 0.000000 8 C 3.453245 1.511843 0.000000 9 H 2.560272 1.095586 2.173006 0.000000 10 H 2.435881 1.102776 2.150386 1.760749 0.000000 11 H 4.300915 2.260622 1.087284 2.467306 2.927792 12 C 3.879803 2.443941 1.342461 3.363759 2.813568 13 C 3.340625 2.746578 2.443939 3.832613 2.819822 14 H 4.933204 3.463070 2.132171 4.288806 3.836247 15 H 4.242378 3.832614 3.363756 4.911063 3.891444 16 H 3.412766 2.819808 2.813581 3.891433 2.452230 11 12 13 14 15 11 H 0.000000 12 C 2.132171 0.000000 13 C 3.463068 1.511843 0.000000 14 H 2.505822 1.087284 2.260622 0.000000 15 H 4.288803 2.173005 1.095586 2.467305 0.000000 16 H 3.836267 2.150395 1.102776 2.927809 1.760750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6486009 4.5353147 2.6386693 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3370730447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000132 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583318854 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-02 6.80D-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= 3.64D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-11 7.52D-07. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 236 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372635 -0.000066758 0.000755798 2 6 0.000372151 0.000065289 0.000755524 3 1 -0.000063107 0.000020075 0.000139260 4 1 0.000182819 0.000050415 0.000148635 5 1 0.000182576 -0.000050854 0.000148534 6 1 -0.000063132 -0.000019952 0.000139170 7 6 0.000093024 0.001488984 -0.001452859 8 6 -0.000569114 0.000127488 0.000820048 9 1 0.000036563 -0.000174174 -0.000397804 10 1 -0.000009573 0.000498591 -0.000365050 11 1 -0.000041597 -0.000127971 0.000352752 12 6 -0.000568668 -0.000125962 0.000819213 13 6 0.000090519 -0.001488647 -0.001453248 14 1 -0.000041340 0.000127993 0.000352557 15 1 0.000036856 0.000173887 -0.000397734 16 1 -0.000010611 -0.000498403 -0.000364796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488984 RMS 0.000534547 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 = 0.000000871 at pt 71 Maximum DWI gradient std dev = 0.059839039 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27304 NET REACTION COORDINATE UP TO THIS POINT = 4.59931 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253818 -0.780997 -0.113621 2 6 0 1.255333 0.778595 -0.113524 3 1 0 2.067119 -1.166157 0.514023 4 1 0 1.442709 -1.145453 -1.130614 5 1 0 1.445034 1.142808 -1.130453 6 1 0 2.069321 1.162095 0.514247 7 6 0 -0.094445 1.384211 0.371683 8 6 0 -1.257245 0.672333 -0.281578 9 1 0 -0.115653 2.461796 0.173544 10 1 0 -0.158416 1.268518 1.466646 11 1 0 -2.053478 1.250834 -0.743862 12 6 0 -1.258536 -0.669914 -0.281593 13 6 0 -0.097093 -1.384040 0.371627 14 1 0 -2.055879 -1.246870 -0.743891 15 1 0 -0.120375 -2.461577 0.173462 16 1 0 -0.160803 -1.268249 1.466595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559593 0.000000 3 H 1.097153 2.198835 0.000000 4 H 1.096714 2.184386 1.759302 0.000000 5 H 2.184384 1.096714 2.902173 2.288262 0.000000 6 H 2.198834 1.097153 2.328254 2.902238 1.759302 7 C 2.596432 1.556951 3.346192 3.319478 2.164413 8 C 2.906168 2.520433 3.881291 3.363771 2.871279 9 H 3.531801 2.189789 4.247642 4.140237 2.424022 10 H 2.948247 2.176154 3.433386 3.890580 3.054795 11 H 3.932396 3.401259 4.939983 4.256182 3.521463 12 C 2.520412 2.906194 3.455321 2.871184 3.363898 13 C 1.556948 2.596424 2.179808 2.164403 3.319541 14 H 3.401231 3.932429 4.311377 3.521358 4.256334 15 H 2.189787 3.531805 2.564999 2.424052 4.140324 16 H 2.176155 2.948184 2.425171 3.054803 3.890574 6 7 8 9 10 6 H 0.000000 7 C 2.179803 0.000000 8 C 3.455321 1.511828 0.000000 9 H 2.565036 1.095855 2.170840 0.000000 10 H 2.425118 1.102915 2.149220 1.760071 0.000000 11 H 4.311401 2.258326 1.087362 2.462362 2.911686 12 C 3.881269 2.449756 1.342248 3.364660 2.832688 13 C 3.346116 2.768252 2.449755 3.850978 2.870347 14 H 4.939970 3.466168 2.129529 4.284900 3.848899 15 H 4.247575 3.850980 3.364659 4.923375 3.948085 16 H 3.433219 2.870328 2.832694 3.948070 2.536769 11 12 13 14 15 11 H 0.000000 12 C 2.129529 0.000000 13 C 3.466167 1.511827 0.000000 14 H 2.497705 1.087361 2.258327 0.000000 15 H 4.284899 2.170839 1.095855 2.462362 0.000000 16 H 3.848911 2.149229 1.102915 2.911704 1.760073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6313586 4.5312677 2.6169305 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0243416026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000037 0.000000 -0.000142 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583643994 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-02 6.82D-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= 3.64D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 6.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-11 7.14D-07. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 236 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225429 -0.000078904 0.000449689 2 6 0.000225273 0.000078379 0.000449412 3 1 -0.000055700 0.000018940 0.000070509 4 1 0.000104344 0.000036809 0.000128192 5 1 0.000104187 -0.000037035 0.000128080 6 1 -0.000055676 -0.000018779 0.000070441 7 6 0.000033659 0.000932293 -0.000826457 8 6 -0.000343416 0.000115396 0.000523059 9 1 0.000020288 -0.000220719 -0.000222357 10 1 -0.000000759 0.000322031 -0.000350027 11 1 0.000017215 -0.000087472 0.000227906 12 6 -0.000343470 -0.000114599 0.000522726 13 6 0.000032014 -0.000932281 -0.000826633 14 1 0.000017339 0.000087364 0.000227822 15 1 0.000020718 0.000220586 -0.000222377 16 1 -0.000001445 -0.000322009 -0.000349985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932293 RMS 0.000331585 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 = 0.000000808 at pt 47 Maximum DWI gradient std dev = 0.093334620 at pt 48 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 = 0.27342 NET REACTION COORDINATE UP TO THIS POINT = 4.87273 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256704 -0.781050 -0.107198 2 6 0 1.258216 0.778644 -0.107106 3 1 0 2.062976 -1.165214 0.530036 4 1 0 1.461557 -1.142332 -1.122290 5 1 0 1.463857 1.139644 -1.122139 6 1 0 2.065176 1.161169 0.530241 7 6 0 -0.093449 1.394860 0.358245 8 6 0 -1.261065 0.672227 -0.274175 9 1 0 -0.112710 2.466860 0.130367 10 1 0 -0.160060 1.311325 1.456050 11 1 0 -2.070053 1.246965 -0.718964 12 6 0 -1.262354 -0.669800 -0.274194 13 6 0 -0.096116 -1.394690 0.358187 14 1 0 -2.072444 -1.242971 -0.719001 15 1 0 -0.117440 -2.466645 0.130279 16 1 0 -0.162535 -1.311056 1.455996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559695 0.000000 3 H 1.097143 2.198220 0.000000 4 H 1.096769 2.182222 1.758526 0.000000 5 H 2.182220 1.096769 2.898448 2.281977 0.000000 6 H 2.198220 1.097143 2.326384 2.898506 1.758525 7 C 2.602717 1.556686 3.351665 3.323758 2.163764 8 C 2.911882 2.527055 3.882292 3.380028 2.891837 9 H 3.532796 2.187671 4.252682 4.132037 2.411605 10 H 2.971363 2.176859 3.454365 3.911255 3.051826 11 H 3.943909 3.416295 4.945760 4.282953 3.558453 12 C 2.527037 2.911903 3.456883 2.891754 3.380137 13 C 1.556682 2.602708 2.178043 2.163756 3.323813 14 H 3.416270 3.943936 4.320629 3.558361 4.283083 15 H 2.187669 3.532800 2.570553 2.411631 4.132115 16 H 2.176860 2.971307 2.414865 3.051836 3.911248 6 7 8 9 10 6 H 0.000000 7 C 2.178039 0.000000 8 C 3.456881 1.511780 0.000000 9 H 2.570587 1.096122 2.168658 0.000000 10 H 2.414818 1.102992 2.148100 1.759244 0.000000 11 H 4.320648 2.255930 1.087485 2.457783 2.895324 12 C 3.882270 2.455431 1.342028 3.365113 2.851956 13 C 3.351597 2.789551 2.455429 3.868300 2.920943 14 H 4.945745 3.469154 2.127015 4.280750 3.861669 15 H 4.252625 3.868302 3.365112 4.933507 4.004066 16 H 3.454217 2.920926 2.851959 4.004051 2.622382 11 12 13 14 15 11 H 0.000000 12 C 2.127015 0.000000 13 C 3.469154 1.511781 0.000000 14 H 2.489938 1.087485 2.255931 0.000000 15 H 4.280750 2.168658 1.096122 2.457783 0.000000 16 H 3.861677 2.148107 1.102992 2.895341 1.759245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6138700 4.5280533 2.5960694 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7230405279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000023 0.000000 -0.000196 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583823466 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-02 6.52D-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= 3.63D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-08 3.23D-05. 44 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-11 6.74D-07. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 236 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084869 -0.000080967 0.000192954 2 6 0.000084760 0.000080831 0.000192751 3 1 -0.000042955 0.000016231 0.000014935 4 1 0.000035857 0.000025299 0.000101422 5 1 0.000035755 -0.000025352 0.000101264 6 1 -0.000042899 -0.000016071 0.000014907 7 6 -0.000011208 0.000497202 -0.000288358 8 6 -0.000156165 0.000118327 0.000242769 9 1 0.000008193 -0.000252199 -0.000070256 10 1 0.000005677 0.000167396 -0.000329322 11 1 0.000076205 -0.000068428 0.000136238 12 6 -0.000156297 -0.000118059 0.000242634 13 6 -0.000012159 -0.000497283 -0.000288409 14 1 0.000076319 0.000068236 0.000136203 15 1 0.000008703 0.000252234 -0.000070269 16 1 0.000005345 -0.000167396 -0.000329461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497283 RMS 0.000174105 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 = 0.000000833 at pt 47 Maximum DWI gradient std dev = 0.178212871 at pt 95 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 = 0.27344 NET REACTION COORDINATE UP TO THIS POINT = 5.14617 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500361 -0.686455 -0.257382 2 6 0 1.501659 0.683735 -0.257257 3 1 0 1.999636 -1.251898 0.519742 4 1 0 1.310108 -1.246241 -1.165131 5 1 0 1.312759 1.244044 -1.164969 6 1 0 2.001774 1.248074 0.520142 7 6 0 -0.369513 1.416509 0.520207 8 6 0 -1.232258 0.710346 -0.279135 9 1 0 -0.245101 2.485105 0.408405 10 1 0 -0.026191 1.036330 1.476966 11 1 0 -1.810621 1.223768 -1.046903 12 6 0 -1.233728 -0.708031 -0.279099 13 6 0 -0.372345 -1.415908 0.520175 14 1 0 -1.813251 -1.220298 -1.046765 15 1 0 -0.250134 -2.484759 0.408428 16 1 0 -0.028279 -1.036438 1.476951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370191 0.000000 3 H 1.083016 2.144385 0.000000 4 H 1.083312 2.141433 1.820516 0.000000 5 H 2.141433 1.083314 3.088653 2.490287 0.000000 6 H 2.144380 1.083026 2.499973 3.088715 1.820538 7 C 2.919508 2.154690 3.568370 3.570956 2.387384 8 C 3.068995 2.734133 3.864420 3.328189 2.747116 9 H 3.680856 2.595999 4.360783 4.337930 2.538241 10 H 2.882067 2.337986 3.202537 3.738516 2.969134 11 H 3.903191 3.447662 4.806387 3.981692 3.125677 12 C 2.734260 3.069174 3.374697 2.746966 3.328657 13 C 2.154930 2.919725 2.377645 2.387403 3.571363 14 H 3.447918 3.903498 4.122263 3.125709 3.982323 15 H 2.596426 3.681204 2.567840 2.538576 4.338454 16 H 2.338191 2.882218 2.252801 2.969157 3.738813 6 7 8 9 10 6 H 0.000000 7 C 2.377262 0.000000 8 C 3.374457 1.371839 0.000000 9 H 2.567329 1.081608 2.144052 0.000000 10 H 2.252330 1.085262 2.155169 1.813475 0.000000 11 H 4.121963 2.137703 1.089759 2.481884 3.096649 12 C 3.864403 2.428873 1.418378 3.412647 2.754034 13 C 3.568367 2.832418 2.428848 3.904688 2.654947 14 H 4.806504 3.390064 2.157359 4.278625 3.828207 15 H 4.360919 3.904693 3.412624 4.969866 3.686460 16 H 3.202436 2.654948 2.754025 3.686471 2.072769 11 12 13 14 15 11 H 0.000000 12 C 2.157354 0.000000 13 C 3.390024 1.371827 0.000000 14 H 2.444068 1.089760 2.137703 0.000000 15 H 4.278583 2.144040 1.081603 2.481891 0.000000 16 H 3.828200 2.155149 1.085264 3.096623 1.813448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3778688 3.8195090 2.4342796 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8007905471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.001895 -0.000001 -0.003392 Rot= 1.000000 0.000001 0.000583 0.000001 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488427369 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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=4751493. 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= 1.07D-01 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-02 4.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-05 2.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-11 1.25D-06. 12 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 237 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001682602 -0.028786873 0.000687216 2 6 -0.001627395 0.028781161 0.000701725 3 1 0.006944494 0.000917391 -0.000740421 4 1 0.005902485 0.001806572 -0.002197562 5 1 0.005888380 -0.001814852 -0.002191385 6 1 0.006960711 -0.000936149 -0.000755092 7 6 0.016627046 0.005634529 0.006257524 8 6 -0.021799154 -0.020938653 -0.005731020 9 1 -0.003418226 0.004157690 0.000474292 10 1 -0.004896252 0.000140973 0.001043845 11 1 0.002263368 -0.000003528 0.000204911 12 6 -0.021745967 0.020992328 -0.005743921 13 6 0.016616515 -0.005668773 0.006282960 14 1 0.002269755 0.000000057 0.000200227 15 1 -0.003418833 -0.004153985 0.000467451 16 1 -0.004884326 -0.000127888 0.001039252 ------------------------------------------------------------------- Cartesian Forces: Max 0.028786873 RMS 0.009742052 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 = 0.001968044 at pt -1 Maximum DWI gradient std dev = 1.715242325 at pt 5 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483220 -0.687308 -0.250500 2 6 0 1.484518 0.684621 -0.250375 3 1 0 1.993820 -1.251180 0.518446 4 1 0 1.304438 -1.246648 -1.161408 5 1 0 1.307130 1.244460 -1.161251 6 1 0 1.995909 1.247372 0.518888 7 6 0 -0.355025 1.409647 0.513570 8 6 0 -1.229167 0.710179 -0.280079 9 1 0 -0.228793 2.476096 0.403282 10 1 0 -0.025574 1.038852 1.479723 11 1 0 -1.821307 1.224080 -1.038690 12 6 0 -1.230639 -0.707873 -0.280040 13 6 0 -0.357846 -1.409073 0.513538 14 1 0 -1.823945 -1.220591 -1.038543 15 1 0 -0.233811 -2.475778 0.403312 16 1 0 -0.027698 -1.038967 1.479720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371930 0.000000 3 H 1.081638 2.144248 0.000000 4 H 1.083779 2.142944 1.815812 0.000000 5 H 2.142942 1.083780 3.085635 2.491109 0.000000 6 H 2.144247 1.081653 2.498553 3.085719 1.815844 7 C 2.891395 2.119715 3.549239 3.551798 2.365389 8 C 3.051375 2.713968 3.856451 3.320402 2.737649 9 H 3.655892 2.563608 4.341182 4.319476 2.514707 10 H 2.872240 2.323596 3.200977 3.737381 2.965319 11 H 3.898018 3.441066 4.806951 3.986206 3.130903 12 C 2.714097 3.051556 3.365991 2.737463 3.320904 13 C 2.119957 2.891612 2.356965 2.365378 3.552224 14 H 3.441328 3.898329 4.123164 3.130904 3.986873 15 H 2.564037 3.656239 2.544648 2.515019 4.320014 16 H 2.323833 2.872418 2.248470 2.965346 3.737717 6 7 8 9 10 6 H 0.000000 7 C 2.356533 0.000000 8 C 3.365715 1.372319 0.000000 9 H 2.544096 1.079542 2.141540 0.000000 10 H 2.247905 1.086038 2.157212 1.807123 0.000000 11 H 4.122830 2.143345 1.090969 2.486549 3.098608 12 C 3.856407 2.424955 1.418052 3.407093 2.756809 13 C 3.549210 2.818721 2.424924 3.888875 2.652594 14 H 4.807048 3.388942 2.157985 4.276548 3.831564 15 H 4.341296 3.888878 3.407063 4.951876 3.681663 16 H 3.200864 2.652603 2.756798 3.681688 2.077820 11 12 13 14 15 11 H 0.000000 12 C 2.157981 0.000000 13 C 3.388897 1.372303 0.000000 14 H 2.444672 1.090971 2.143345 0.000000 15 H 4.276501 2.141524 1.079534 2.486557 0.000000 16 H 3.831554 2.157185 1.086041 3.098571 1.807086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4071507 3.8769500 2.4607692 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6083516550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000218 0.000000 0.000359 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488460764 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005308952 -0.034781808 0.000958508 2 6 -0.005240213 0.034783079 0.000977845 3 1 0.008190712 0.000793216 -0.000135484 4 1 0.006616357 0.002360009 -0.002480600 5 1 0.006599546 -0.002367949 -0.002473397 6 1 0.008208939 -0.000817091 -0.000154600 7 6 0.022255387 0.005700378 0.007641365 8 6 -0.025758254 -0.026609296 -0.008013274 9 1 -0.003507936 0.005889429 0.000192475 10 1 -0.005644784 -0.000259587 0.001058686 11 1 0.003085870 -0.000085653 0.000775799 12 6 -0.025695241 0.026672584 -0.008028931 13 6 0.022245607 -0.005745369 0.007673513 14 1 0.003093435 0.000080880 0.000770676 15 1 -0.003510753 -0.005887872 0.000184112 16 1 -0.005629721 0.000275050 0.001053307 ------------------------------------------------------------------- Cartesian Forces: Max 0.034783079 RMS 0.012031964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0046882140 Magnitude of corrector gradient = 0.0080420125 Magnitude of analytic gradient = 0.0833598919 Magnitude of difference = 0.0858023356 Angle between gradients (degrees)= 105.0655 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001749274 at pt 1 Maximum DWI gradient std dev = 1.995319373 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484784 -0.690731 -0.250736 2 6 0 1.486088 0.688039 -0.250609 3 1 0 2.006394 -1.249493 0.515403 4 1 0 1.315862 -1.245182 -1.166343 5 1 0 1.318530 1.242974 -1.166178 6 1 0 2.008515 1.245657 0.515823 7 6 0 -0.354182 1.410995 0.514413 8 6 0 -1.232439 0.707862 -0.280326 9 1 0 -0.236982 2.479811 0.405541 10 1 0 -0.033699 1.040008 1.483272 11 1 0 -1.818752 1.224349 -1.040811 12 6 0 -1.233903 -0.705548 -0.280289 13 6 0 -0.357006 -1.410423 0.514384 14 1 0 -1.821378 -1.220863 -1.040674 15 1 0 -0.241993 -2.479475 0.405561 16 1 0 -0.035803 -1.040102 1.483262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378770 0.000000 3 H 1.082248 2.147446 0.000000 4 H 1.083646 2.145901 1.817999 0.000000 5 H 2.145900 1.083648 3.084357 2.488157 0.000000 6 H 2.147441 1.082260 2.495151 3.084434 1.818025 7 C 2.895600 2.120028 3.556757 3.559392 2.377095 8 C 3.056181 2.718762 3.867101 3.330653 2.752911 9 H 3.667085 2.570982 4.353449 4.331019 2.533709 10 H 2.882366 2.332377 3.215675 3.750183 2.981493 11 H 3.899372 3.440061 4.813880 3.992512 3.139841 12 C 2.718889 3.056357 3.380611 2.752745 3.331133 13 C 2.120272 2.895817 2.368873 2.377106 3.559806 14 H 3.440313 3.899673 4.132074 3.139851 3.993153 15 H 2.571399 3.667420 2.565184 2.534023 4.331538 16 H 2.332594 2.882523 2.269619 2.981521 3.750491 6 7 8 9 10 6 H 0.000000 7 C 2.368475 0.000000 8 C 3.380364 1.377440 0.000000 9 H 2.564674 1.080721 2.145030 0.000000 10 H 2.269116 1.085831 2.158143 1.809934 0.000000 11 H 4.131772 2.144417 1.090348 2.483972 3.096997 12 C 3.867075 2.425946 1.413411 3.407452 2.756376 13 C 3.556747 2.821420 2.425919 3.893607 2.654786 14 H 4.813989 3.390817 2.155217 4.277481 3.831141 15 H 4.353568 3.893609 3.407425 4.959289 3.686680 16 H 3.215567 2.654790 2.756367 3.686698 2.080111 11 12 13 14 15 11 H 0.000000 12 C 2.155213 0.000000 13 C 3.390775 1.377427 0.000000 14 H 2.445214 1.090349 2.144417 0.000000 15 H 4.277438 2.145016 1.080714 2.483980 0.000000 16 H 3.831134 2.158120 1.085834 3.096967 1.809903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3984289 3.8615472 2.4536289 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2631652600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000421 0.000000 -0.000186 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490578327 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006679142 -0.030633766 0.002096592 2 6 -0.006619881 0.030637708 0.002113238 3 1 0.007488704 0.000711069 -0.000350838 4 1 0.006099208 0.001945324 -0.002280338 5 1 0.006084895 -0.001953370 -0.002274025 6 1 0.007504735 -0.000732100 -0.000366759 7 6 0.021696317 0.003871237 0.005098796 8 6 -0.022824482 -0.023056978 -0.006649662 9 1 -0.003144672 0.004901914 0.000247778 10 1 -0.005133503 -0.000002185 0.001208700 11 1 0.002433477 -0.000091591 0.000626577 12 6 -0.022767565 0.023113105 -0.006663235 13 6 0.021688848 -0.003914456 0.005126798 14 1 0.002440456 0.000087921 0.000621880 15 1 -0.003146306 -0.004899809 0.000240464 16 1 -0.005121089 0.000015976 0.001204034 ------------------------------------------------------------------- Cartesian Forces: Max 0.030637708 RMS 0.010737299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012930270 Magnitude of corrector gradient = 0.0171831096 Magnitude of analytic gradient = 0.0743901880 Magnitude of difference = 0.0732603676 Angle between gradients (degrees)= 79.5868 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001666315 at pt 1 Maximum DWI gradient std dev = 1.630850246 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497378 -0.691676 -0.254559 2 6 0 1.498682 0.688958 -0.254434 3 1 0 2.019195 -1.248797 0.513994 4 1 0 1.328421 -1.244566 -1.170676 5 1 0 1.331049 1.242327 -1.170507 6 1 0 2.021355 1.244934 0.514377 7 6 0 -0.362642 1.415552 0.517721 8 6 0 -1.237306 0.707248 -0.279213 9 1 0 -0.252903 2.486932 0.409263 10 1 0 -0.039196 1.041039 1.483528 11 1 0 -1.813822 1.223614 -1.046061 12 6 0 -1.238762 -0.704921 -0.279181 13 6 0 -0.365473 -1.414964 0.517692 14 1 0 -1.816428 -1.220135 -1.045940 15 1 0 -0.257918 -2.486565 0.409272 16 1 0 -0.041280 -1.041117 1.483508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380634 0.000000 3 H 1.083213 2.148559 0.000000 4 H 1.083284 2.146393 1.820797 0.000000 5 H 2.146391 1.083286 3.084929 2.486895 0.000000 6 H 2.148552 1.083221 2.493732 3.084992 1.820814 7 C 2.914876 2.142122 3.573781 3.575837 2.397647 8 C 3.071823 2.736161 3.880732 3.344733 2.770770 9 H 3.688861 2.596393 4.373678 4.349813 2.560004 10 H 2.895567 2.347241 3.228051 3.760208 2.993659 11 H 3.906259 3.447494 4.820643 3.997641 3.147388 12 C 2.736284 3.071988 3.396941 2.770634 3.345171 13 C 2.142366 2.915088 2.390453 2.397687 3.576228 14 H 3.447733 3.906542 4.140799 3.147416 3.998231 15 H 2.596798 3.689185 2.593892 2.560326 4.350305 16 H 2.347437 2.895701 2.286623 2.993688 3.760479 6 7 8 9 10 6 H 0.000000 7 C 2.390096 0.000000 8 C 3.396728 1.379071 0.000000 9 H 2.593425 1.082433 2.147166 0.000000 10 H 2.286197 1.085200 2.157345 1.813924 0.000000 11 H 4.140532 2.142003 1.089523 2.480002 3.095391 12 C 3.880726 2.428795 1.412169 3.410835 2.755807 13 C 3.573796 2.830517 2.428772 3.905025 2.659181 14 H 4.820760 3.391957 2.153615 4.278384 3.830100 15 H 4.373810 3.905028 3.410814 4.973499 3.694029 16 H 3.227957 2.659180 2.755802 3.694038 2.082157 11 12 13 14 15 11 H 0.000000 12 C 2.153612 0.000000 13 C 3.391922 1.379059 0.000000 14 H 2.443750 1.089524 2.142002 0.000000 15 H 4.278347 2.147156 1.082428 2.480007 0.000000 16 H 3.830095 2.157328 1.085202 3.095369 1.813901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3785669 3.8135152 2.4312725 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5524550657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000372 0.000000 -0.000305 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491329298 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005069507 -0.025375789 0.002269955 2 6 -0.005021817 0.025376888 0.002282316 3 1 0.006266273 0.000700681 -0.000562930 4 1 0.005236202 0.001464949 -0.002066008 5 1 0.005224514 -0.001472354 -0.002060740 6 1 0.006280152 -0.000717415 -0.000575236 7 6 0.018021109 0.003525144 0.003506358 8 6 -0.019209015 -0.018796359 -0.005015769 9 1 -0.002767341 0.003495567 0.000320102 10 1 -0.004292215 0.000111089 0.001221122 11 1 0.001761108 0.000004169 0.000325948 12 6 -0.019160874 0.018843662 -0.005027295 13 6 0.018014055 -0.003561371 0.003528976 14 1 0.001766913 -0.000006667 0.000321860 15 1 -0.002767400 -0.003492520 0.000314074 16 1 -0.004282157 -0.000099675 0.001217267 ------------------------------------------------------------------- Cartesian Forces: Max 0.025376888 RMS 0.008870939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001300945 Magnitude of corrector gradient = 0.0032816231 Magnitude of analytic gradient = 0.0614596698 Magnitude of difference = 0.0628474801 Angle between gradients (degrees)= 113.6395 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002174791 at pt -1 Maximum DWI gradient std dev = 1.631981221 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482904 -0.687279 -0.250717 2 6 0 1.484203 0.684593 -0.250592 3 1 0 1.992599 -1.251341 0.518791 4 1 0 1.303075 -1.246550 -1.161405 5 1 0 1.305768 1.244367 -1.161246 6 1 0 1.994689 1.247535 0.519234 7 6 0 -0.355174 1.409760 0.513984 8 6 0 -1.228675 0.710104 -0.280281 9 1 0 -0.228099 2.476236 0.403421 10 1 0 -0.025036 1.038167 1.479524 11 1 0 -1.820333 1.224264 -1.038929 12 6 0 -1.230148 -0.707799 -0.280241 13 6 0 -0.357995 -1.409186 0.513952 14 1 0 -1.822974 -1.220777 -1.038780 15 1 0 -0.233118 -2.475920 0.403452 16 1 0 -0.027157 -1.038283 1.479520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371873 0.000000 3 H 1.081711 2.144355 0.000000 4 H 1.083732 2.142826 1.816184 0.000000 5 H 2.142824 1.083733 3.085907 2.490918 0.000000 6 H 2.144354 1.081726 2.498877 3.085990 1.816215 7 C 2.891517 2.119847 3.548735 3.551436 2.364843 8 C 3.050608 2.713160 3.855177 3.318830 2.735861 9 H 3.655579 2.563142 4.340466 4.318832 2.513650 10 H 2.871372 2.322954 3.199329 3.736083 2.964325 11 H 3.897005 3.439866 4.805576 3.984419 3.128557 12 C 2.713290 3.050792 3.364519 2.735675 3.319336 13 C 2.120089 2.891735 2.355894 2.364831 3.551864 14 H 3.440130 3.897319 4.121355 3.128560 3.985092 15 H 2.563573 3.655928 2.542974 2.513964 4.319373 16 H 2.323189 2.871550 2.246733 2.964351 3.736419 6 7 8 9 10 6 H 0.000000 7 C 2.355463 0.000000 8 C 3.364243 1.372362 0.000000 9 H 2.542422 1.079697 2.141920 0.000000 10 H 2.246171 1.085974 2.157147 1.807561 0.000000 11 H 4.121020 2.143044 1.090856 2.486567 3.098440 12 C 3.855135 2.424959 1.417904 3.407283 2.756350 13 C 3.548706 2.818947 2.424929 3.889164 2.651929 14 H 4.805676 3.388988 2.157966 4.276854 3.831092 15 H 4.340582 3.889167 3.407253 4.952159 3.681037 16 H 3.199214 2.651936 2.756339 3.681061 2.076451 11 12 13 14 15 11 H 0.000000 12 C 2.157961 0.000000 13 C 3.388942 1.372347 0.000000 14 H 2.445043 1.090858 2.143044 0.000000 15 H 4.276807 2.141904 1.079688 2.486575 0.000000 16 H 3.831082 2.157120 1.085977 3.098403 1.807525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4063845 3.8786599 2.4616022 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6261310037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000811 0.000001 0.000494 Rot= 1.000000 0.000000 -0.000296 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488350657 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005207269 -0.034669049 0.001017206 2 6 -0.005138811 0.034670003 0.001036727 3 1 0.008229055 0.000814596 -0.000232342 4 1 0.006680558 0.002327043 -0.002493483 5 1 0.006663786 -0.002335205 -0.002486363 6 1 0.008247298 -0.000838462 -0.000251348 7 6 0.022161612 0.005671844 0.007502046 8 6 -0.025721297 -0.026351441 -0.007866837 9 1 -0.003568736 0.005773376 0.000244207 10 1 -0.005679476 -0.000199628 0.001119041 11 1 0.003034068 -0.000085290 0.000707549 12 6 -0.025658286 0.026414630 -0.007882336 13 6 0.022151628 -0.005716626 0.007533907 14 1 0.003041681 0.000080598 0.000702399 15 1 -0.003571271 -0.005771537 0.000235886 16 1 -0.005664543 0.000215146 0.001113741 ------------------------------------------------------------------- Cartesian Forces: Max 0.034670003 RMS 0.011975275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047262034 Magnitude of corrector gradient = 0.0095700509 Magnitude of analytic gradient = 0.0829671401 Magnitude of difference = 0.0875023779 Angle between gradients (degrees)= 115.4154 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750522 at pt 1 Maximum DWI gradient std dev = 1.995143639 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484718 -0.690565 -0.250537 2 6 0 1.486021 0.687874 -0.250411 3 1 0 2.006082 -1.249510 0.515555 4 1 0 1.315742 -1.245284 -1.165997 5 1 0 1.318410 1.243074 -1.165833 6 1 0 2.008200 1.245676 0.515977 7 6 0 -0.354012 1.410814 0.514078 8 6 0 -1.232499 0.707999 -0.280219 9 1 0 -0.236582 2.479490 0.405164 10 1 0 -0.033369 1.040206 1.483068 11 1 0 -1.819536 1.224282 -1.040376 12 6 0 -1.233963 -0.705684 -0.280182 13 6 0 -0.356835 -1.410243 0.514049 14 1 0 -1.822161 -1.220795 -1.040239 15 1 0 -0.241593 -2.479155 0.405184 16 1 0 -0.035476 -1.040301 1.483059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378440 0.000000 3 H 1.082191 2.147237 0.000000 4 H 1.083666 2.145784 1.817748 0.000000 5 H 2.145783 1.083668 3.084305 2.488360 0.000000 6 H 2.147232 1.082204 2.495187 3.084382 1.817773 7 C 2.895058 2.119625 3.556315 3.558875 2.376391 8 C 3.056163 2.718758 3.866977 3.330683 2.752772 9 H 3.666343 2.570415 4.352835 4.330381 2.532737 10 H 2.881934 2.331874 3.215314 3.749815 2.980794 11 H 3.899818 3.440710 4.814138 3.993057 3.140509 12 C 2.718885 3.056338 3.380361 2.752604 3.331163 13 C 2.119869 2.895274 2.368379 2.376400 3.559289 14 H 3.440962 3.900117 4.132405 3.140517 3.993696 15 H 2.570831 3.666678 2.564421 2.533049 4.330900 16 H 2.332093 2.882093 2.268875 2.980823 3.750125 6 7 8 9 10 6 H 0.000000 7 C 2.367978 0.000000 8 C 3.380112 1.377170 0.000000 9 H 2.563908 1.080611 2.144710 0.000000 10 H 2.268366 1.085865 2.158114 1.809616 0.000000 11 H 4.132100 2.144501 1.090412 2.484125 3.097103 12 C 3.866949 2.425846 1.413684 3.407317 2.756558 13 C 3.556304 2.821058 2.425819 3.893114 2.654869 14 H 4.814244 3.390683 2.155360 4.277308 3.831316 15 H 4.352954 3.893116 3.407289 4.958648 3.686610 16 H 3.215206 2.654874 2.756550 3.686629 2.080508 11 12 13 14 15 11 H 0.000000 12 C 2.155356 0.000000 13 C 3.390641 1.377156 0.000000 14 H 2.445078 1.090414 2.144500 0.000000 15 H 4.277264 2.144696 1.080604 2.484132 0.000000 16 H 3.831309 2.158091 1.085868 3.097072 1.809585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3996360 3.8621090 2.4538421 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2818434073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000420 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490517180 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006684820 -0.030948908 0.002025609 2 6 -0.006624805 0.030952910 0.002042381 3 1 0.007522163 0.000709462 -0.000311603 4 1 0.006116229 0.001979520 -0.002292708 5 1 0.006101743 -0.001987491 -0.002286317 6 1 0.007538355 -0.000730679 -0.000327769 7 6 0.021806692 0.003989375 0.005287373 8 6 -0.023008515 -0.023372667 -0.006781125 9 1 -0.003147265 0.004992426 0.000231043 10 1 -0.005156529 -0.000035619 0.001186714 11 1 0.002487389 -0.000088783 0.000652302 12 6 -0.022951215 0.023429231 -0.006794829 13 6 0.021799126 -0.004032872 0.005315715 14 1 0.002494376 0.000085026 0.000647589 15 1 -0.003149036 -0.004990435 0.000223646 16 1 -0.005143889 0.000049504 0.001181979 ------------------------------------------------------------------- Cartesian Forces: Max 0.030952910 RMS 0.010841598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0014073008 Magnitude of corrector gradient = 0.0154179268 Magnitude of analytic gradient = 0.0751127911 Magnitude of difference = 0.0738030693 Angle between gradients (degrees)= 79.2316 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001681710 at pt 1 Maximum DWI gradient std dev = 1.629456452 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497967 -0.691169 -0.255429 2 6 0 1.499271 0.688450 -0.255303 3 1 0 2.017738 -1.249123 0.513863 4 1 0 1.326327 -1.244729 -1.170637 5 1 0 1.328958 1.242498 -1.170466 6 1 0 2.019901 1.245262 0.514249 7 6 0 -0.364114 1.415978 0.518846 8 6 0 -1.236347 0.707564 -0.279432 9 1 0 -0.253259 2.487173 0.410438 10 1 0 -0.038583 1.040351 1.483489 11 1 0 -1.811500 1.223598 -1.047578 12 6 0 -1.237806 -0.705240 -0.279398 13 6 0 -0.366946 -1.415388 0.518818 14 1 0 -1.814110 -1.220126 -1.047453 15 1 0 -0.258277 -2.486806 0.410448 16 1 0 -0.040664 -1.040431 1.483469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379620 0.000000 3 H 1.083183 2.148166 0.000000 4 H 1.083279 2.145910 1.820881 0.000000 5 H 2.145909 1.083282 3.085378 2.487228 0.000000 6 H 2.148158 1.083191 2.494386 3.085440 1.820899 7 C 2.916661 2.144949 3.574354 3.576493 2.397991 8 C 3.071401 2.735791 3.879048 3.342603 2.767830 9 H 3.689448 2.598071 4.373561 4.349940 2.559665 10 H 2.895339 2.347813 3.226504 3.758850 2.992409 11 H 3.904664 3.446054 4.818248 3.994214 3.142918 12 C 2.735913 3.071570 3.394648 2.767694 3.343046 13 C 2.145192 2.916875 2.390478 2.398031 3.576887 14 H 3.446295 3.904953 4.137826 3.142948 3.994812 15 H 2.598479 3.689777 2.592835 2.559991 4.350438 16 H 2.348007 2.895472 2.284887 2.992437 3.759122 6 7 8 9 10 6 H 0.000000 7 C 2.390124 0.000000 8 C 3.394436 1.378364 0.000000 9 H 2.592369 1.082358 2.146949 0.000000 10 H 2.284463 1.085174 2.157145 1.814061 0.000000 11 H 4.137560 2.141406 1.089560 2.480029 3.095660 12 C 3.879044 2.429011 1.412805 3.411261 2.755539 13 C 3.574369 2.831367 2.428988 3.905720 2.658772 14 H 4.818370 3.391876 2.153986 4.278523 3.829872 15 H 4.373694 3.905723 3.411240 4.973981 3.693307 16 H 3.226407 2.658771 2.755533 3.693315 2.080783 11 12 13 14 15 11 H 0.000000 12 C 2.153983 0.000000 13 C 3.391840 1.378352 0.000000 14 H 2.443725 1.089561 2.141405 0.000000 15 H 4.278486 2.146938 1.082354 2.480035 0.000000 16 H 3.829868 2.157128 1.085176 3.095637 1.814037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3759066 3.8129210 2.4312717 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5478159676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000348 0.000000 -0.000341 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491030439 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004540174 -0.025353502 0.002091638 2 6 -0.004492668 0.025353478 0.002103999 3 1 0.006284294 0.000704683 -0.000557363 4 1 0.005247303 0.001478077 -0.002053272 5 1 0.005235547 -0.001485529 -0.002047953 6 1 0.006298168 -0.000721454 -0.000569697 7 6 0.017622322 0.003644507 0.003662890 8 6 -0.019341109 -0.018763270 -0.004995596 9 1 -0.002807096 0.003536945 0.000322206 10 1 -0.004302833 0.000117877 0.001191358 11 1 0.001784012 -0.000007530 0.000337021 12 6 -0.019292757 0.018810957 -0.005007381 13 6 0.017615139 -0.003679913 0.003685631 14 1 0.001789902 0.000004982 0.000332881 15 1 -0.002807243 -0.003533855 0.000316174 16 1 -0.004292807 -0.000106452 0.001187464 ------------------------------------------------------------------- Cartesian Forces: Max 0.025353502 RMS 0.008836503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0004549515 Magnitude of corrector gradient = 0.0052104290 Magnitude of analytic gradient = 0.0612210912 Magnitude of difference = 0.0636231487 Angle between gradients (degrees)= 115.3090 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002152482 at pt -1 Maximum DWI gradient std dev = 1.633762864 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483118 -0.687219 -0.250633 2 6 0 1.484417 0.684533 -0.250508 3 1 0 1.992620 -1.251341 0.518938 4 1 0 1.303332 -1.246594 -1.161278 5 1 0 1.306024 1.244409 -1.161121 6 1 0 1.994709 1.247535 0.519380 7 6 0 -0.355183 1.409742 0.513781 8 6 0 -1.228871 0.710156 -0.280170 9 1 0 -0.228084 2.476164 0.403149 10 1 0 -0.024874 1.038310 1.479341 11 1 0 -1.820883 1.224229 -1.038644 12 6 0 -1.230343 -0.707850 -0.280130 13 6 0 -0.358003 -1.409168 0.513749 14 1 0 -1.823524 -1.220740 -1.038496 15 1 0 -0.233103 -2.475847 0.403180 16 1 0 -0.026996 -1.038426 1.479338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371752 0.000000 3 H 1.081695 2.144277 0.000000 4 H 1.083743 2.142789 1.816113 0.000000 5 H 2.142788 1.083744 3.085900 2.491005 0.000000 6 H 2.144275 1.081710 2.498877 3.085983 1.816144 7 C 2.891526 2.119951 3.548741 3.551424 2.364792 8 C 3.050969 2.713571 3.855391 3.319228 2.736274 9 H 3.655494 2.563176 4.340418 4.318750 2.513493 10 H 2.871289 2.322820 3.199243 3.736013 2.964086 11 H 3.897566 3.440558 4.805966 3.985063 3.129370 12 C 2.713700 3.051152 3.364726 2.736088 3.319732 13 C 2.120193 2.891744 2.355922 2.364780 3.551851 14 H 3.440822 3.897879 4.121830 3.129372 3.985733 15 H 2.563606 3.655842 2.542963 2.513807 4.319289 16 H 2.323056 2.871467 2.246452 2.964112 3.736349 6 7 8 9 10 6 H 0.000000 7 C 2.355490 0.000000 8 C 3.364450 1.372264 0.000000 9 H 2.542410 1.079653 2.141794 0.000000 10 H 2.245889 1.085989 2.157121 1.807459 0.000000 11 H 4.121495 2.143063 1.090886 2.486588 3.098462 12 C 3.855348 2.424953 1.418007 3.407248 2.756442 13 C 3.548712 2.818911 2.424922 3.889076 2.652073 14 H 4.806065 3.388956 2.158016 4.276782 3.831182 15 H 4.340533 3.889079 3.407218 4.952014 3.681139 16 H 3.199129 2.652081 2.756431 3.681163 2.076738 11 12 13 14 15 11 H 0.000000 12 C 2.158011 0.000000 13 C 3.388911 1.372249 0.000000 14 H 2.444970 1.090888 2.143063 0.000000 15 H 4.276735 2.141778 1.079644 2.486596 0.000000 16 H 3.831171 2.157094 1.085992 3.098425 1.807422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068419 3.8780069 2.4612334 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6229694692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000771 0.000001 0.000519 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488335992 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005201165 -0.034743237 0.000978219 2 6 -0.005132472 0.034744246 0.000997776 3 1 0.008230196 0.000812865 -0.000216568 4 1 0.006677796 0.002338886 -0.002492810 5 1 0.006660973 -0.002347008 -0.002485676 6 1 0.008248470 -0.000836784 -0.000235674 7 6 0.022166254 0.005710023 0.007578926 8 6 -0.025753559 -0.026430692 -0.007911465 9 1 -0.003565257 0.005808462 0.000237319 10 1 -0.005682000 -0.000211756 0.001105759 11 1 0.003056148 -0.000086766 0.000718019 12 6 -0.025690536 0.026493947 -0.007926968 13 6 0.022156245 -0.005754836 0.007610845 14 1 0.003063756 0.000082036 0.000712877 15 1 -0.003567858 -0.005806682 0.000228976 16 1 -0.005666992 0.000227296 0.001100446 ------------------------------------------------------------------- Cartesian Forces: Max 0.034744246 RMS 0.011999470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047811140 Magnitude of corrector gradient = 0.0097912909 Magnitude of analytic gradient = 0.0831347682 Magnitude of difference = 0.0877333677 Angle between gradients (degrees)= 115.0724 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750233 at pt 1 Maximum DWI gradient std dev = 2.005386357 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484472 -0.690603 -0.250559 2 6 0 1.485776 0.687912 -0.250433 3 1 0 2.006035 -1.249506 0.515421 4 1 0 1.315517 -1.245268 -1.166062 5 1 0 1.318186 1.243059 -1.165897 6 1 0 2.008153 1.245671 0.515844 7 6 0 -0.353932 1.410783 0.514184 8 6 0 -1.232336 0.707972 -0.280301 9 1 0 -0.236508 2.479459 0.405342 10 1 0 -0.033478 1.040131 1.483226 11 1 0 -1.819218 1.224307 -1.040546 12 6 0 -1.233800 -0.705657 -0.280264 13 6 0 -0.356756 -1.410212 0.514155 14 1 0 -1.821844 -1.220820 -1.040409 15 1 0 -0.241519 -2.479124 0.405363 16 1 0 -0.035586 -1.040225 1.483216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378515 0.000000 3 H 1.082186 2.147275 0.000000 4 H 1.083672 2.145821 1.817751 0.000000 5 H 2.145820 1.083674 3.084291 2.488329 0.000000 6 H 2.147271 1.082198 2.495178 3.084369 1.817777 7 C 2.894890 2.119365 3.556204 3.558777 2.376296 8 C 3.055804 2.718350 3.866774 3.330356 2.752410 9 H 3.666234 2.570204 4.352735 4.330322 2.532696 10 H 2.881947 2.331901 3.215385 3.749874 2.980944 11 H 3.899401 3.440201 4.813870 3.992633 3.139963 12 C 2.718476 3.055981 3.380151 2.752241 3.330837 13 C 2.119609 2.895106 2.368250 2.376306 3.559192 14 H 3.440454 3.899701 4.132081 3.139971 3.993274 15 H 2.570620 3.666569 2.564288 2.533009 4.330841 16 H 2.332121 2.882106 2.269062 2.980972 3.750185 6 7 8 9 10 6 H 0.000000 7 C 2.367850 0.000000 8 C 3.379902 1.377223 0.000000 9 H 2.563776 1.080603 2.144749 0.000000 10 H 2.268553 1.085871 2.158151 1.809619 0.000000 11 H 4.131776 2.144533 1.090415 2.484144 3.097129 12 C 3.866747 2.425827 1.413630 3.407289 2.756527 13 C 3.556193 2.820997 2.425799 3.893051 2.654767 14 H 4.813978 3.390702 2.155348 4.277331 3.831303 15 H 4.352853 3.893052 3.407262 4.958586 3.686492 16 H 3.215276 2.654771 2.756519 3.686511 2.080357 11 12 13 14 15 11 H 0.000000 12 C 2.155344 0.000000 13 C 3.390661 1.377209 0.000000 14 H 2.445129 1.090417 2.144533 0.000000 15 H 4.277287 2.144735 1.080596 2.484152 0.000000 16 H 3.831296 2.158128 1.085874 3.097099 1.809588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994972 3.8628926 2.4542579 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2890728276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000423 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490524547 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006709704 -0.030949342 0.002042602 2 6 -0.006649719 0.030953366 0.002059407 3 1 0.007530828 0.000708241 -0.000312738 4 1 0.006122163 0.001980143 -0.002289987 5 1 0.006107682 -0.001988133 -0.002283597 6 1 0.007546999 -0.000729482 -0.000328897 7 6 0.021841491 0.003955560 0.005259684 8 6 -0.023024272 -0.023363466 -0.006777007 9 1 -0.003148134 0.004997330 0.000230548 10 1 -0.005161286 -0.000030610 0.001187918 11 1 0.002484232 -0.000091917 0.000656573 12 6 -0.022966917 0.023420073 -0.006790739 13 6 0.021833973 -0.003999088 0.005288041 14 1 0.002491242 0.000088167 0.000651854 15 1 -0.003149909 -0.004995345 0.000223153 16 1 -0.005148671 0.000044503 0.001183185 ------------------------------------------------------------------- Cartesian Forces: Max 0.030953366 RMS 0.010845272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0014069256 Magnitude of corrector gradient = 0.0149319028 Magnitude of analytic gradient = 0.0751382463 Magnitude of difference = 0.0737430684 Angle between gradients (degrees)= 78.9345 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001688659 at pt 1 Maximum DWI gradient std dev = 1.624243070 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498350 -0.690944 -0.255558 2 6 0 1.499653 0.688224 -0.255432 3 1 0 2.016950 -1.249262 0.514242 4 1 0 1.325885 -1.244809 -1.170417 5 1 0 1.328515 1.242578 -1.170247 6 1 0 2.019113 1.245402 0.514627 7 6 0 -0.364515 1.416109 0.518893 8 6 0 -1.236288 0.707704 -0.279355 9 1 0 -0.253064 2.487183 0.410272 10 1 0 -0.037962 1.040232 1.483086 11 1 0 -1.811564 1.223585 -1.047528 12 6 0 -1.237747 -0.705380 -0.279322 13 6 0 -0.367347 -1.415518 0.518864 14 1 0 -1.814175 -1.220112 -1.047404 15 1 0 -0.258083 -2.486817 0.410282 16 1 0 -0.040042 -1.040313 1.483067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379169 0.000000 3 H 1.083170 2.147986 0.000000 4 H 1.083272 2.145696 1.820898 0.000000 5 H 2.145695 1.083275 3.085565 2.487388 0.000000 6 H 2.147979 1.083178 2.494665 3.085627 1.820916 7 C 2.917140 2.145814 3.574297 3.576549 2.397844 8 C 3.071649 2.736115 3.878540 3.342309 2.767308 9 H 3.689346 2.598352 4.373191 4.349646 2.558999 10 H 2.894841 2.347470 3.225384 3.758001 2.991385 11 H 3.904890 3.446475 4.817844 3.993952 3.142534 12 C 2.736238 3.071818 3.393907 2.767172 3.342752 13 C 2.146057 2.917354 2.390091 2.397883 3.576943 14 H 3.446717 3.905179 4.137282 3.142565 3.994550 15 H 2.598761 3.689675 2.591935 2.559325 4.350144 16 H 2.347663 2.894975 2.283308 2.991413 3.758273 6 7 8 9 10 6 H 0.000000 7 C 2.389736 0.000000 8 C 3.393694 1.378052 0.000000 9 H 2.591467 1.082321 2.146826 0.000000 10 H 2.282885 1.085168 2.157026 1.814075 0.000000 11 H 4.137015 2.141190 1.089571 2.480077 3.095690 12 C 3.878536 2.429073 1.413085 3.411392 2.755491 13 C 3.574312 2.831629 2.429051 3.905884 2.658746 14 H 4.817966 3.391823 2.154142 4.278542 3.829813 15 H 4.373325 3.905887 3.411371 4.974003 3.693161 16 H 3.225289 2.658745 2.755485 3.693169 2.080547 11 12 13 14 15 11 H 0.000000 12 C 2.154139 0.000000 13 C 3.391786 1.378040 0.000000 14 H 2.443699 1.089572 2.141189 0.000000 15 H 4.278504 2.146815 1.082317 2.480083 0.000000 16 H 3.829809 2.157010 1.085170 3.095667 1.814051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3757272 3.8123153 2.4309213 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5471721130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000329 0.000000 -0.000336 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490916214 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004373174 -0.025420124 0.002011369 2 6 -0.004325521 0.025419777 0.002023731 3 1 0.006306898 0.000710146 -0.000561782 4 1 0.005263159 0.001486891 -0.002057834 5 1 0.005251351 -0.001494373 -0.002052478 6 1 0.006320836 -0.000726965 -0.000574158 7 6 0.017505917 0.003718772 0.003775050 8 6 -0.019407390 -0.018810479 -0.005012532 9 1 -0.002832507 0.003563726 0.000328811 10 1 -0.004320890 0.000119729 0.001184903 11 1 0.001804612 -0.000009660 0.000330910 12 6 -0.019358916 0.018858333 -0.005024356 13 6 0.017498625 -0.003753976 0.003797875 14 1 0.001810520 0.000007070 0.000326756 15 1 -0.002832692 -0.003560606 0.000322754 16 1 -0.004310828 -0.000108263 0.001180980 ------------------------------------------------------------------- Cartesian Forces: Max 0.025420124 RMS 0.008846936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0005846207 Magnitude of corrector gradient = 0.0059549559 Magnitude of analytic gradient = 0.0612933728 Magnitude of difference = 0.0641008007 Angle between gradients (degrees)= 115.7003 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002147305 at pt -1 Maximum DWI gradient std dev = 1.635111903 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483132 -0.687205 -0.250644 2 6 0 1.484431 0.684519 -0.250519 3 1 0 1.992661 -1.251339 0.518892 4 1 0 1.303314 -1.246604 -1.161274 5 1 0 1.306006 1.244420 -1.161117 6 1 0 1.994750 1.247533 0.519334 7 6 0 -0.355206 1.409734 0.513794 8 6 0 -1.228859 0.710169 -0.280171 9 1 0 -0.228127 2.476149 0.403191 10 1 0 -0.024900 1.038322 1.479367 11 1 0 -1.820859 1.224220 -1.038680 12 6 0 -1.230331 -0.707864 -0.280132 13 6 0 -0.358027 -1.409160 0.513762 14 1 0 -1.823499 -1.220731 -1.038532 15 1 0 -0.233146 -2.475832 0.403222 16 1 0 -0.027022 -1.038438 1.479364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371725 0.000000 3 H 1.081689 2.144257 0.000000 4 H 1.083748 2.142782 1.816089 0.000000 5 H 2.142781 1.083749 3.085893 2.491026 0.000000 6 H 2.144255 1.081704 2.498873 3.085976 1.816120 7 C 2.891541 2.119994 3.548776 3.551433 2.364801 8 C 3.050971 2.713573 3.855412 3.319217 2.736243 9 H 3.655505 2.563226 4.340443 4.318768 2.513519 10 H 2.871331 2.322878 3.199314 3.736044 2.964109 11 H 3.897551 3.440554 4.805971 3.985029 3.129326 12 C 2.713702 3.051154 3.364741 2.736058 3.319722 13 C 2.120237 2.891759 2.355986 2.364789 3.551860 14 H 3.440818 3.897864 4.121842 3.129328 3.985699 15 H 2.563657 3.655854 2.543025 2.513833 4.319307 16 H 2.323114 2.871509 2.246542 2.964135 3.736380 6 7 8 9 10 6 H 0.000000 7 C 2.355554 0.000000 8 C 3.364465 1.372239 0.000000 9 H 2.542473 1.079640 2.141759 0.000000 10 H 2.245978 1.085992 2.157122 1.807429 0.000000 11 H 4.121507 2.143066 1.090893 2.486587 3.098481 12 C 3.855369 2.424950 1.418034 3.407239 2.756459 13 C 3.548747 2.818895 2.424919 3.889051 2.652080 14 H 4.806069 3.388945 2.158028 4.276763 3.831200 15 H 4.340558 3.889054 3.407209 4.951983 3.681132 16 H 3.199200 2.652088 2.756447 3.681156 2.076761 11 12 13 14 15 11 H 0.000000 12 C 2.158023 0.000000 13 C 3.388900 1.372224 0.000000 14 H 2.444952 1.090895 2.143066 0.000000 15 H 4.276716 2.141743 1.079632 2.486595 0.000000 16 H 3.831190 2.157095 1.085995 3.098445 1.807393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068401 3.8779609 2.4612309 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6229167851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000752 0.000001 0.000515 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488331546 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005194293 -0.034758806 0.000969149 2 6 -0.005125557 0.034759809 0.000988718 3 1 0.008228553 0.000811535 -0.000209974 4 1 0.006675800 0.002342286 -0.002491353 5 1 0.006658963 -0.002350393 -0.002484217 6 1 0.008246831 -0.000835464 -0.000229102 7 6 0.022165856 0.005718810 0.007594001 8 6 -0.025764459 -0.026451285 -0.007921501 9 1 -0.003562573 0.005817700 0.000234078 10 1 -0.005680362 -0.000215939 0.001100990 11 1 0.003059871 -0.000086533 0.000722015 12 6 -0.025701424 0.026514568 -0.007937020 13 6 0.022155848 -0.005763625 0.007625940 14 1 0.003067477 0.000081797 0.000716873 15 1 -0.003565193 -0.005815939 0.000225730 16 1 -0.005665337 0.000231480 0.001095673 ------------------------------------------------------------------- Cartesian Forces: Max 0.034759809 RMS 0.012004945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047974100 Magnitude of corrector gradient = 0.0098387662 Magnitude of analytic gradient = 0.0831726985 Magnitude of difference = 0.0877485216 Angle between gradients (degrees)= 114.7543 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750137 at pt 1 Maximum DWI gradient std dev = 2.006325189 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484481 -0.690605 -0.250557 2 6 0 1.485784 0.687913 -0.250431 3 1 0 2.006017 -1.249508 0.515443 4 1 0 1.315534 -1.245267 -1.166063 5 1 0 1.318203 1.243058 -1.165898 6 1 0 2.008135 1.245673 0.515865 7 6 0 -0.353933 1.410792 0.514178 8 6 0 -1.232344 0.707970 -0.280296 9 1 0 -0.236500 2.479467 0.405324 10 1 0 -0.033463 1.040133 1.483211 11 1 0 -1.819232 1.224308 -1.040534 12 6 0 -1.233808 -0.705655 -0.280259 13 6 0 -0.356756 -1.410220 0.514149 14 1 0 -1.821858 -1.220821 -1.040397 15 1 0 -0.241512 -2.479132 0.405344 16 1 0 -0.035570 -1.040227 1.483202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378519 0.000000 3 H 1.082187 2.147279 0.000000 4 H 1.083672 2.145822 1.817758 0.000000 5 H 2.145821 1.083674 3.084296 2.488327 0.000000 6 H 2.147274 1.082199 2.495182 3.084373 1.817784 7 C 2.894901 2.119373 3.556200 3.558789 2.376306 8 C 3.055819 2.718366 3.866769 3.330375 2.752436 9 H 3.666239 2.570203 4.352731 4.330325 2.532696 10 H 2.881937 2.331885 3.215356 3.749867 2.980933 11 H 3.899419 3.440220 4.813871 3.992658 3.139995 12 C 2.718493 3.055995 3.380146 2.752268 3.330856 13 C 2.119617 2.895117 2.368233 2.376316 3.559204 14 H 3.440473 3.899720 4.132080 3.140004 3.993299 15 H 2.570620 3.666575 2.564270 2.533009 4.330844 16 H 2.332105 2.882096 2.269017 2.980962 3.750177 6 7 8 9 10 6 H 0.000000 7 C 2.367833 0.000000 8 C 3.379897 1.377227 0.000000 9 H 2.563758 1.080605 2.144757 0.000000 10 H 2.268508 1.085870 2.158149 1.809627 0.000000 11 H 4.131776 2.144530 1.090415 2.484144 3.097125 12 C 3.866742 2.425832 1.413626 3.407294 2.756526 13 C 3.556190 2.821014 2.425804 3.893068 2.654776 14 H 4.813979 3.390707 2.155345 4.277336 3.831301 15 H 4.352849 3.893069 3.407267 4.958602 3.686504 16 H 3.215247 2.654780 2.756517 3.686522 2.080362 11 12 13 14 15 11 H 0.000000 12 C 2.155341 0.000000 13 C 3.390665 1.377213 0.000000 14 H 2.445130 1.090416 2.144530 0.000000 15 H 4.277292 2.144743 1.080598 2.484151 0.000000 16 H 3.831294 2.158126 1.085873 3.097094 1.809596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994846 3.8628690 2.4542363 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2886125089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000424 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490524752 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006709446 -0.030943217 0.002043226 2 6 -0.006649477 0.030947241 0.002060028 3 1 0.007531409 0.000708410 -0.000314178 4 1 0.006122257 0.001979475 -0.002289815 5 1 0.006107780 -0.001987468 -0.002283427 6 1 0.007547575 -0.000729649 -0.000330332 7 6 0.021838758 0.003951996 0.005257085 8 6 -0.023020689 -0.023356561 -0.006774598 9 1 -0.003148865 0.004995980 0.000231271 10 1 -0.005161750 -0.000029410 0.001188759 11 1 0.002483656 -0.000092294 0.000655843 12 6 -0.022963338 0.023413160 -0.006788327 13 6 0.021831242 -0.003995517 0.005285437 14 1 0.002490667 0.000088545 0.000651124 15 1 -0.003150638 -0.004993992 0.000223877 16 1 -0.005149142 0.000043302 0.001184029 ------------------------------------------------------------------- Cartesian Forces: Max 0.030947241 RMS 0.010843209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0014065504 Magnitude of corrector gradient = 0.0150248400 Magnitude of analytic gradient = 0.0751239567 Magnitude of difference = 0.0737646312 Angle between gradients (degrees)= 79.0674 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001688435 at pt 1 Maximum DWI gradient std dev = 1.624360153 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498337 -0.690950 -0.255558 2 6 0 1.499641 0.688230 -0.255431 3 1 0 2.016988 -1.249258 0.514215 4 1 0 1.325880 -1.244806 -1.170424 5 1 0 1.328510 1.242575 -1.170254 6 1 0 2.019151 1.245398 0.514600 7 6 0 -0.364506 1.416098 0.518900 8 6 0 -1.236284 0.707700 -0.279364 9 1 0 -0.253077 2.487177 0.410299 10 1 0 -0.037991 1.040221 1.483107 11 1 0 -1.811546 1.223589 -1.047542 12 6 0 -1.237743 -0.705376 -0.279330 13 6 0 -0.367338 -1.415507 0.518872 14 1 0 -1.814156 -1.220116 -1.047417 15 1 0 -0.258095 -2.486811 0.410310 16 1 0 -0.040071 -1.040301 1.483087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379181 0.000000 3 H 1.083170 2.147991 0.000000 4 H 1.083272 2.145702 1.820896 0.000000 5 H 2.145700 1.083275 3.085559 2.487383 0.000000 6 H 2.147984 1.083179 2.494657 3.085620 1.820914 7 C 2.917125 2.145792 3.574305 3.576539 2.397845 8 C 3.071635 2.736099 3.878561 3.342298 2.767300 9 H 3.689350 2.598350 4.373207 4.349654 2.559024 10 H 2.894859 2.347493 3.225431 3.758020 2.991421 11 H 3.904871 3.446448 4.817855 3.993934 3.142510 12 C 2.736222 3.071804 3.393936 2.767164 3.342741 13 C 2.146035 2.917339 2.390120 2.397884 3.576933 14 H 3.446689 3.905160 4.137296 3.142541 3.994532 15 H 2.598759 3.689679 2.591976 2.559350 4.350151 16 H 2.347686 2.894992 2.283390 2.991449 3.758292 6 7 8 9 10 6 H 0.000000 7 C 2.389765 0.000000 8 C 3.393723 1.378060 0.000000 9 H 2.591508 1.082322 2.146828 0.000000 10 H 2.282966 1.085168 2.157030 1.814073 0.000000 11 H 4.137028 2.141197 1.089571 2.480077 3.095691 12 C 3.878557 2.429067 1.413077 3.411385 2.755485 13 C 3.574320 2.831606 2.429044 3.905865 2.658725 14 H 4.817977 3.391822 2.154139 4.278542 3.829809 15 H 4.373341 3.905868 3.411364 4.973990 3.693141 16 H 3.225335 2.658723 2.755480 3.693149 2.080523 11 12 13 14 15 11 H 0.000000 12 C 2.154136 0.000000 13 C 3.391786 1.378048 0.000000 14 H 2.443706 1.089572 2.141196 0.000000 15 H 4.278505 2.146817 1.082318 2.480083 0.000000 16 H 3.829805 2.157014 1.085170 3.095669 1.814049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3757396 3.8123330 2.4309444 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5473504581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000329 0.000000 -0.000336 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490919389 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004377788 -0.025418837 0.002013350 2 6 -0.004330132 0.025418502 0.002025713 3 1 0.006305594 0.000709854 -0.000561082 4 1 0.005262833 0.001486731 -0.002057646 5 1 0.005251024 -0.001494212 -0.002052291 6 1 0.006319532 -0.000726671 -0.000573460 7 6 0.017509133 0.003718326 0.003771654 8 6 -0.019405757 -0.018809593 -0.005011916 9 1 -0.002831415 0.003563045 0.000328406 10 1 -0.004319975 0.000119506 0.001184830 11 1 0.001804003 -0.000009541 0.000331301 12 6 -0.019357294 0.018857442 -0.005023736 13 6 0.017501844 -0.003753535 0.003794473 14 1 0.001809910 0.000006953 0.000327148 15 1 -0.002831599 -0.003559928 0.000322350 16 1 -0.004309912 -0.000108042 0.001180906 ------------------------------------------------------------------- Cartesian Forces: Max 0.025418837 RMS 0.008846748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0005809551 Magnitude of corrector gradient = 0.0059339671 Magnitude of analytic gradient = 0.0612920698 Magnitude of difference = 0.0640888774 Angle between gradients (degrees)= 115.7006 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002147455 at pt -1 Maximum DWI gradient std dev = 1.635072388 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483133 -0.687206 -0.250643 2 6 0 1.484431 0.684519 -0.250518 3 1 0 1.992656 -1.251339 0.518897 4 1 0 1.303318 -1.246604 -1.161274 5 1 0 1.306011 1.244420 -1.161116 6 1 0 1.994745 1.247533 0.519339 7 6 0 -0.355205 1.409736 0.513792 8 6 0 -1.228860 0.710169 -0.280170 9 1 0 -0.228124 2.476151 0.403185 10 1 0 -0.024897 1.038325 1.479364 11 1 0 -1.820863 1.224219 -1.038677 12 6 0 -1.230333 -0.707863 -0.280130 13 6 0 -0.358026 -1.409162 0.513760 14 1 0 -1.823504 -1.220731 -1.038528 15 1 0 -0.233143 -2.475834 0.403216 16 1 0 -0.027019 -1.038441 1.479361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371726 0.000000 3 H 1.081689 2.144257 0.000000 4 H 1.083747 2.142782 1.816090 0.000000 5 H 2.142781 1.083749 3.085893 2.491025 0.000000 6 H 2.144256 1.081705 2.498873 3.085976 1.816121 7 C 2.891541 2.119993 3.548774 3.551435 2.364801 8 C 3.050973 2.713575 3.855411 3.319222 2.736250 9 H 3.655505 2.563224 4.340442 4.318767 2.513517 10 H 2.871330 2.322874 3.199309 3.736044 2.964106 11 H 3.897554 3.440558 4.805971 3.985036 3.129335 12 C 2.713704 3.051156 3.364739 2.736064 3.319726 13 C 2.120236 2.891759 2.355980 2.364789 3.551862 14 H 3.440822 3.897867 4.121843 3.129337 3.985706 15 H 2.563655 3.655853 2.543021 2.513831 4.319307 16 H 2.323109 2.871508 2.246532 2.964132 3.736381 6 7 8 9 10 6 H 0.000000 7 C 2.355548 0.000000 8 C 3.364463 1.372240 0.000000 9 H 2.542468 1.079641 2.141760 0.000000 10 H 2.245967 1.085992 2.157122 1.807430 0.000000 11 H 4.121508 2.143065 1.090893 2.486587 3.098480 12 C 3.855367 2.424951 1.418033 3.407240 2.756460 13 C 3.548745 2.818899 2.424920 3.889055 2.652086 14 H 4.806069 3.388946 2.158027 4.276763 3.831201 15 H 4.340557 3.889059 3.407210 4.951987 3.681138 16 H 3.199195 2.652094 2.756449 3.681162 2.076768 11 12 13 14 15 11 H 0.000000 12 C 2.158023 0.000000 13 C 3.388900 1.372224 0.000000 14 H 2.444951 1.090895 2.143065 0.000000 15 H 4.276716 2.141744 1.079632 2.486595 0.000000 16 H 3.831191 2.157095 1.085995 3.098444 1.807394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068382 3.8779610 2.4612274 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6228717240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000753 0.000001 0.000515 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488331609 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005194383 -0.034758341 0.000969411 2 6 -0.005125650 0.034759343 0.000988979 3 1 0.008228733 0.000811614 -0.000210276 4 1 0.006675807 0.002342184 -0.002491406 5 1 0.006658970 -0.002350292 -0.002484270 6 1 0.008247010 -0.000835543 -0.000229403 7 6 0.022165816 0.005718295 0.007593750 8 6 -0.025764170 -0.026450708 -0.007921316 9 1 -0.003562724 0.005817446 0.000234202 10 1 -0.005680501 -0.000215807 0.001101151 11 1 0.003059817 -0.000086560 0.000721890 12 6 -0.025701135 0.026513990 -0.007936836 13 6 0.022155808 -0.005763109 0.007625689 14 1 0.003067423 0.000081824 0.000716748 15 1 -0.003565343 -0.005815684 0.000225854 16 1 -0.005665477 0.000231348 0.001095834 ------------------------------------------------------------------- Cartesian Forces: Max 0.034759343 RMS 0.012004792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047970670 Magnitude of corrector gradient = 0.0098376129 Magnitude of analytic gradient = 0.0831716392 Magnitude of difference = 0.0877484093 Angle between gradients (degrees)= 114.7646 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750140 at pt 1 Maximum DWI gradient std dev = 2.006343358 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484479 -0.690605 -0.250557 2 6 0 1.485782 0.687914 -0.250431 3 1 0 2.006019 -1.249508 0.515440 4 1 0 1.315531 -1.245267 -1.166063 5 1 0 1.318200 1.243058 -1.165898 6 1 0 2.008137 1.245673 0.515862 7 6 0 -0.353933 1.410790 0.514179 8 6 0 -1.232343 0.707970 -0.280298 9 1 0 -0.236500 2.479466 0.405327 10 1 0 -0.033465 1.040130 1.483213 11 1 0 -1.819230 1.224308 -1.040536 12 6 0 -1.233807 -0.705655 -0.280261 13 6 0 -0.356756 -1.410219 0.514150 14 1 0 -1.821856 -1.220822 -1.040399 15 1 0 -0.241512 -2.479130 0.405348 16 1 0 -0.035572 -1.040225 1.483204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378519 0.000000 3 H 1.082187 2.147279 0.000000 4 H 1.083672 2.145822 1.817758 0.000000 5 H 2.145821 1.083674 3.084295 2.488326 0.000000 6 H 2.147274 1.082199 2.495182 3.084373 1.817784 7 C 2.894899 2.119370 3.556200 3.558786 2.376304 8 C 3.055816 2.718363 3.866769 3.330371 2.752431 9 H 3.666238 2.570201 4.352730 4.330323 2.532695 10 H 2.881936 2.331886 3.215357 3.749866 2.980934 11 H 3.899416 3.440217 4.813871 3.992654 3.139989 12 C 2.718490 3.055992 3.380145 2.752262 3.330852 13 C 2.119615 2.895115 2.368234 2.376314 3.559201 14 H 3.440469 3.899717 4.132079 3.139997 3.993295 15 H 2.570618 3.666573 2.564270 2.533008 4.330843 16 H 2.332106 2.882095 2.269022 2.980962 3.750176 6 7 8 9 10 6 H 0.000000 7 C 2.367834 0.000000 8 C 3.379897 1.377227 0.000000 9 H 2.563758 1.080605 2.144757 0.000000 10 H 2.268513 1.085870 2.158149 1.809626 0.000000 11 H 4.131775 2.144530 1.090415 2.484144 3.097125 12 C 3.866742 2.425831 1.413626 3.407293 2.756525 13 C 3.556189 2.821010 2.425803 3.893064 2.654771 14 H 4.813978 3.390707 2.155346 4.277336 3.831300 15 H 4.352848 3.893066 3.407266 4.958598 3.686499 16 H 3.215249 2.654776 2.756516 3.686517 2.080356 11 12 13 14 15 11 H 0.000000 12 C 2.155342 0.000000 13 C 3.390665 1.377213 0.000000 14 H 2.445132 1.090416 2.144530 0.000000 15 H 4.277293 2.144743 1.080598 2.484152 0.000000 16 H 3.831293 2.158127 1.085873 3.097095 1.809595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994875 3.8628743 2.4542410 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2887069616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000424 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490524755 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006709682 -0.030943692 0.002043246 2 6 -0.006649712 0.030947716 0.002060048 3 1 0.007531410 0.000708390 -0.000314076 4 1 0.006122344 0.001979524 -0.002289821 5 1 0.006107867 -0.001987518 -0.002283433 6 1 0.007547576 -0.000729629 -0.000330230 7 6 0.021839163 0.003952180 0.005257095 8 6 -0.023021010 -0.023356954 -0.006774698 9 1 -0.003148830 0.004996123 0.000231223 10 1 -0.005161756 -0.000029436 0.001188716 11 1 0.002483691 -0.000092298 0.000655908 12 6 -0.022963660 0.023413553 -0.006788427 13 6 0.021831647 -0.003995702 0.005285447 14 1 0.002490702 0.000088548 0.000651189 15 1 -0.003150603 -0.004994134 0.000223829 16 1 -0.005149148 0.000043328 0.001183985 ------------------------------------------------------------------- Cartesian Forces: Max 0.030947716 RMS 0.010843380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0014066229 Magnitude of corrector gradient = 0.0150157930 Magnitude of analytic gradient = 0.0751251418 Magnitude of difference = 0.0737634691 Angle between gradients (degrees)= 79.0589 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001688495 at pt 1 Maximum DWI gradient std dev = 1.624321598 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498340 -0.690948 -0.255558 2 6 0 1.499644 0.688229 -0.255432 3 1 0 2.016980 -1.249259 0.514220 4 1 0 1.325878 -1.244807 -1.170422 5 1 0 1.328508 1.242576 -1.170252 6 1 0 2.019142 1.245399 0.514605 7 6 0 -0.364509 1.416101 0.518900 8 6 0 -1.236284 0.707701 -0.279362 9 1 0 -0.253075 2.487179 0.410293 10 1 0 -0.037984 1.040224 1.483103 11 1 0 -1.811548 1.223587 -1.047540 12 6 0 -1.237743 -0.705377 -0.279328 13 6 0 -0.367341 -1.415510 0.518871 14 1 0 -1.814158 -1.220115 -1.047416 15 1 0 -0.258093 -2.486812 0.410304 16 1 0 -0.040065 -1.040305 1.483083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379177 0.000000 3 H 1.083170 2.147990 0.000000 4 H 1.083272 2.145700 1.820896 0.000000 5 H 2.145698 1.083275 3.085560 2.487384 0.000000 6 H 2.147982 1.083178 2.494659 3.085622 1.820914 7 C 2.917130 2.145799 3.574304 3.576541 2.397844 8 C 3.071637 2.736102 3.878555 3.342297 2.767298 9 H 3.689349 2.598352 4.373204 4.349652 2.559017 10 H 2.894856 2.347489 3.225421 3.758016 2.991411 11 H 3.904873 3.446452 4.817851 3.993934 3.142510 12 C 2.736224 3.071806 3.393928 2.767162 3.342741 13 C 2.146042 2.917344 2.390115 2.397883 3.576935 14 H 3.446694 3.905163 4.137291 3.142541 3.994532 15 H 2.598761 3.689678 2.591967 2.559343 4.350149 16 H 2.347682 2.894989 2.283372 2.991439 3.758287 6 7 8 9 10 6 H 0.000000 7 C 2.389760 0.000000 8 C 3.393715 1.378057 0.000000 9 H 2.591499 1.082322 2.146826 0.000000 10 H 2.282948 1.085168 2.157029 1.814073 0.000000 11 H 4.137023 2.141195 1.089571 2.480076 3.095691 12 C 3.878551 2.429068 1.413079 3.411387 2.755487 13 C 3.574319 2.831612 2.429046 3.905870 2.658730 14 H 4.817973 3.391822 2.154140 4.278542 3.829810 15 H 4.373338 3.905873 3.411365 4.973993 3.693146 16 H 3.225325 2.658729 2.755481 3.693154 2.080530 11 12 13 14 15 11 H 0.000000 12 C 2.154137 0.000000 13 C 3.391786 1.378046 0.000000 14 H 2.443704 1.089572 2.141194 0.000000 15 H 4.278504 2.146816 1.082318 2.480082 0.000000 16 H 3.829806 2.157013 1.085170 3.095668 1.814050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3757345 3.8123299 2.4309396 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5473219761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000329 0.000000 -0.000336 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490918424 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004376335 -0.025419433 0.002012710 2 6 -0.004328679 0.025419095 0.002025073 3 1 0.006305861 0.000709910 -0.000561182 4 1 0.005262946 0.001486805 -0.002057694 5 1 0.005251136 -0.001494286 -0.002052339 6 1 0.006319800 -0.000726727 -0.000573560 7 6 0.017508202 0.003718683 0.003772678 8 6 -0.019406396 -0.018810014 -0.005012149 9 1 -0.002831661 0.003563258 0.000328500 10 1 -0.004320167 0.000119498 0.001184796 11 1 0.001804177 -0.000009554 0.000331236 12 6 -0.019357930 0.018857865 -0.005023970 13 6 0.017500912 -0.003753891 0.003795499 14 1 0.001810084 0.000006965 0.000327083 15 1 -0.002831846 -0.003560140 0.000322444 16 1 -0.004310104 -0.000108033 0.001180872 ------------------------------------------------------------------- Cartesian Forces: Max 0.025419433 RMS 0.008846857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0005820624 Magnitude of corrector gradient = 0.0059401524 Magnitude of analytic gradient = 0.0612928205 Magnitude of difference = 0.0640929058 Angle between gradients (degrees)= 115.7021 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002147407 at pt -1 Maximum DWI gradient std dev = 1.635084864 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483133 -0.687206 -0.250643 2 6 0 1.484431 0.684519 -0.250518 3 1 0 1.992657 -1.251339 0.518896 4 1 0 1.303318 -1.246604 -1.161274 5 1 0 1.306010 1.244420 -1.161116 6 1 0 1.994746 1.247533 0.519338 7 6 0 -0.355206 1.409735 0.513792 8 6 0 -1.228860 0.710169 -0.280170 9 1 0 -0.228125 2.476150 0.403186 10 1 0 -0.024897 1.038324 1.479364 11 1 0 -1.820863 1.224219 -1.038677 12 6 0 -1.230333 -0.707864 -0.280131 13 6 0 -0.358027 -1.409161 0.513760 14 1 0 -1.823503 -1.220731 -1.038529 15 1 0 -0.233144 -2.475833 0.403217 16 1 0 -0.027019 -1.038440 1.479361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371726 0.000000 3 H 1.081689 2.144257 0.000000 4 H 1.083747 2.142782 1.816089 0.000000 5 H 2.142781 1.083749 3.085893 2.491026 0.000000 6 H 2.144256 1.081705 2.498873 3.085976 1.816121 7 C 2.891541 2.119993 3.548775 3.551434 2.364801 8 C 3.050973 2.713575 3.855411 3.319222 2.736249 9 H 3.655505 2.563224 4.340442 4.318767 2.513518 10 H 2.871330 2.322874 3.199310 3.736044 2.964107 11 H 3.897554 3.440558 4.805971 3.985035 3.129334 12 C 2.713704 3.051156 3.364740 2.736063 3.319726 13 C 2.120236 2.891759 2.355981 2.364789 3.551862 14 H 3.440822 3.897867 4.121843 3.129336 3.985705 15 H 2.563655 3.655853 2.543021 2.513832 4.319307 16 H 2.323110 2.871508 2.246533 2.964133 3.736380 6 7 8 9 10 6 H 0.000000 7 C 2.355549 0.000000 8 C 3.364463 1.372240 0.000000 9 H 2.542469 1.079641 2.141760 0.000000 10 H 2.245969 1.085992 2.157122 1.807430 0.000000 11 H 4.121508 2.143065 1.090893 2.486587 3.098481 12 C 3.855368 2.424951 1.418033 3.407240 2.756460 13 C 3.548745 2.818898 2.424920 3.889054 2.652084 14 H 4.806069 3.388946 2.158028 4.276763 3.831201 15 H 4.340557 3.889058 3.407210 4.951986 3.681136 16 H 3.199196 2.652092 2.756448 3.681160 2.076766 11 12 13 14 15 11 H 0.000000 12 C 2.158023 0.000000 13 C 3.388900 1.372224 0.000000 14 H 2.444952 1.090895 2.143065 0.000000 15 H 4.276716 2.141744 1.079632 2.486595 0.000000 16 H 3.831191 2.157095 1.085995 3.098444 1.807394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068391 3.8779603 2.4612279 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6228785160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000753 0.000001 0.000515 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488331586 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005194359 -0.034758458 0.000969338 2 6 -0.005125624 0.034759460 0.000988906 3 1 0.008228703 0.000811600 -0.000210209 4 1 0.006675797 0.002342212 -0.002491392 5 1 0.006658960 -0.002350319 -0.002484256 6 1 0.008246981 -0.000835529 -0.000229336 7 6 0.022165818 0.005718417 0.007593840 8 6 -0.025764235 -0.026450866 -0.007921374 9 1 -0.003562695 0.005817522 0.000234168 10 1 -0.005680478 -0.000215834 0.001101111 11 1 0.003059843 -0.000086559 0.000721923 12 6 -0.025701200 0.026514148 -0.007936894 13 6 0.022155809 -0.005763231 0.007625779 14 1 0.003067449 0.000081822 0.000716781 15 1 -0.003565314 -0.005815761 0.000225820 16 1 -0.005665454 0.000231375 0.001095794 ------------------------------------------------------------------- Cartesian Forces: Max 0.034759460 RMS 0.012004832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047971778 Magnitude of corrector gradient = 0.0098379522 Magnitude of analytic gradient = 0.0831719161 Magnitude of difference = 0.0877484257 Angle between gradients (degrees)= 114.7617 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750139 at pt 1 Maximum DWI gradient std dev = 2.006345275 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484479 -0.690605 -0.250557 2 6 0 1.485783 0.687914 -0.250431 3 1 0 2.006018 -1.249508 0.515440 4 1 0 1.315531 -1.245267 -1.166063 5 1 0 1.318200 1.243058 -1.165898 6 1 0 2.008136 1.245673 0.515863 7 6 0 -0.353933 1.410790 0.514179 8 6 0 -1.232343 0.707970 -0.280297 9 1 0 -0.236500 2.479466 0.405327 10 1 0 -0.033465 1.040131 1.483213 11 1 0 -1.819230 1.224308 -1.040536 12 6 0 -1.233807 -0.705655 -0.280260 13 6 0 -0.356756 -1.410219 0.514150 14 1 0 -1.821856 -1.220822 -1.040398 15 1 0 -0.241512 -2.479131 0.405347 16 1 0 -0.035572 -1.040225 1.483204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378519 0.000000 3 H 1.082187 2.147279 0.000000 4 H 1.083672 2.145822 1.817758 0.000000 5 H 2.145821 1.083674 3.084295 2.488326 0.000000 6 H 2.147274 1.082199 2.495182 3.084373 1.817784 7 C 2.894899 2.119371 3.556200 3.558787 2.376304 8 C 3.055817 2.718363 3.866769 3.330372 2.752431 9 H 3.666238 2.570202 4.352730 4.330324 2.532695 10 H 2.881937 2.331886 3.215357 3.749866 2.980934 11 H 3.899417 3.440217 4.813871 3.992654 3.139990 12 C 2.718490 3.055993 3.380145 2.752263 3.330853 13 C 2.119615 2.895115 2.368234 2.376314 3.559202 14 H 3.440470 3.899717 4.132079 3.139998 3.993295 15 H 2.570619 3.666573 2.564270 2.533008 4.330843 16 H 2.332106 2.882095 2.269021 2.980962 3.750176 6 7 8 9 10 6 H 0.000000 7 C 2.367834 0.000000 8 C 3.379897 1.377227 0.000000 9 H 2.563758 1.080605 2.144757 0.000000 10 H 2.268513 1.085870 2.158149 1.809626 0.000000 11 H 4.131775 2.144530 1.090415 2.484144 3.097125 12 C 3.866742 2.425831 1.413626 3.407294 2.756525 13 C 3.556189 2.821011 2.425803 3.893065 2.654772 14 H 4.813978 3.390707 2.155346 4.277336 3.831301 15 H 4.352849 3.893067 3.407266 4.958599 3.686500 16 H 3.215249 2.654777 2.756517 3.686519 2.080358 11 12 13 14 15 11 H 0.000000 12 C 2.155342 0.000000 13 C 3.390665 1.377213 0.000000 14 H 2.445131 1.090416 2.144530 0.000000 15 H 4.277292 2.144743 1.080598 2.484152 0.000000 16 H 3.831293 2.158127 1.085873 3.097094 1.809595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994866 3.8628738 2.4542403 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2886917865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000424 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490524758 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006709647 -0.030943604 0.002043248 2 6 -0.006649677 0.030947628 0.002060050 3 1 0.007531411 0.000708392 -0.000314095 4 1 0.006122333 0.001979515 -0.002289820 5 1 0.006107856 -0.001987508 -0.002283431 6 1 0.007547578 -0.000729631 -0.000330249 7 6 0.021839103 0.003952122 0.005257081 8 6 -0.023020961 -0.023356870 -0.006774679 9 1 -0.003148836 0.004996096 0.000231235 10 1 -0.005161756 -0.000029431 0.001188724 11 1 0.002483682 -0.000092298 0.000655898 12 6 -0.022963611 0.023413470 -0.006788408 13 6 0.021831588 -0.003995644 0.005285433 14 1 0.002490693 0.000088548 0.000651178 15 1 -0.003150609 -0.004994108 0.000223841 16 1 -0.005149148 0.000043323 0.001183993 ------------------------------------------------------------------- Cartesian Forces: Max 0.030947628 RMS 0.010843350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0014066092 Magnitude of corrector gradient = 0.0150173138 Magnitude of analytic gradient = 0.0751249294 Magnitude of difference = 0.0737636509 Angle between gradients (degrees)= 79.0603 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001688487 at pt 1 Maximum DWI gradient std dev = 1.624326376 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498339 -0.690948 -0.255558 2 6 0 1.499643 0.688229 -0.255432 3 1 0 2.016981 -1.249259 0.514220 4 1 0 1.325878 -1.244807 -1.170423 5 1 0 1.328509 1.242576 -1.170253 6 1 0 2.019143 1.245399 0.514605 7 6 0 -0.364509 1.416100 0.518900 8 6 0 -1.236284 0.707701 -0.279362 9 1 0 -0.253075 2.487178 0.410295 10 1 0 -0.037985 1.040223 1.483103 11 1 0 -1.811547 1.223588 -1.047541 12 6 0 -1.237743 -0.705377 -0.279329 13 6 0 -0.367341 -1.415509 0.518871 14 1 0 -1.814158 -1.220115 -1.047416 15 1 0 -0.258093 -2.486812 0.410305 16 1 0 -0.040065 -1.040304 1.483083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379178 0.000000 3 H 1.083170 2.147990 0.000000 4 H 1.083272 2.145700 1.820896 0.000000 5 H 2.145699 1.083275 3.085560 2.487384 0.000000 6 H 2.147983 1.083178 2.494659 3.085622 1.820914 7 C 2.917129 2.145798 3.574304 3.576541 2.397844 8 C 3.071637 2.736102 3.878556 3.342297 2.767298 9 H 3.689349 2.598352 4.373204 4.349652 2.559018 10 H 2.894856 2.347489 3.225422 3.758016 2.991413 11 H 3.904873 3.446452 4.817852 3.993934 3.142510 12 C 2.736224 3.071806 3.393929 2.767162 3.342741 13 C 2.146041 2.917343 2.390115 2.397883 3.576935 14 H 3.446693 3.905162 4.137291 3.142542 3.994532 15 H 2.598761 3.689678 2.591968 2.559344 4.350150 16 H 2.347683 2.894989 2.283374 2.991441 3.758288 6 7 8 9 10 6 H 0.000000 7 C 2.389760 0.000000 8 C 3.393716 1.378058 0.000000 9 H 2.591500 1.082322 2.146827 0.000000 10 H 2.282951 1.085168 2.157029 1.814073 0.000000 11 H 4.137024 2.141195 1.089571 2.480077 3.095691 12 C 3.878552 2.429068 1.413079 3.411387 2.755486 13 C 3.574319 2.831611 2.429045 3.905869 2.658729 14 H 4.817973 3.391822 2.154140 4.278542 3.829810 15 H 4.373338 3.905872 3.411365 4.973992 3.693145 16 H 3.225326 2.658728 2.755481 3.693153 2.080528 11 12 13 14 15 11 H 0.000000 12 C 2.154137 0.000000 13 C 3.391786 1.378046 0.000000 14 H 2.443704 1.089572 2.141194 0.000000 15 H 4.278504 2.146816 1.082318 2.480082 0.000000 16 H 3.829806 2.157013 1.085170 3.095668 1.814050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3757358 3.8123300 2.4309404 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5473287500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= 0.000329 0.000000 -0.000336 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490918554 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004376541 -0.025419358 0.002012797 2 6 -0.004328884 0.025419020 0.002025161 3 1 0.006305823 0.000709903 -0.000561167 4 1 0.005262931 0.001486795 -0.002057687 5 1 0.005251122 -0.001494276 -0.002052332 6 1 0.006319762 -0.000726720 -0.000573545 7 6 0.017508327 0.003718667 0.003772538 8 6 -0.019406301 -0.018809963 -0.005012111 9 1 -0.002831628 0.003563232 0.000328483 10 1 -0.004320141 0.000119504 0.001184800 11 1 0.001804155 -0.000009553 0.000331244 12 6 -0.019357835 0.018857813 -0.005023932 13 6 0.017501037 -0.003753875 0.003795358 14 1 0.001810062 0.000006965 0.000327091 15 1 -0.002831812 -0.003560114 0.000322427 16 1 -0.004310078 -0.000108040 0.001180876 ------------------------------------------------------------------- Cartesian Forces: Max 0.025419358 RMS 0.008846843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0005819126 Magnitude of corrector gradient = 0.0059393166 Magnitude of analytic gradient = 0.0612927249 Magnitude of difference = 0.0640923698 Angle between gradients (degrees)= 115.7020 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002147414 at pt -1 Maximum DWI gradient std dev = 1.635083176 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483133 -0.687206 -0.250643 2 6 0 1.484431 0.684519 -0.250518 3 1 0 1.992657 -1.251339 0.518896 4 1 0 1.303318 -1.246604 -1.161274 5 1 0 1.306010 1.244420 -1.161116 6 1 0 1.994746 1.247533 0.519339 7 6 0 -0.355206 1.409735 0.513792 8 6 0 -1.228860 0.710169 -0.280170 9 1 0 -0.228125 2.476150 0.403186 10 1 0 -0.024897 1.038324 1.479364 11 1 0 -1.820863 1.224219 -1.038677 12 6 0 -1.230333 -0.707864 -0.280131 13 6 0 -0.358027 -1.409161 0.513760 14 1 0 -1.823503 -1.220731 -1.038529 15 1 0 -0.233144 -2.475833 0.403217 16 1 0 -0.027019 -1.038441 1.479361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371726 0.000000 3 H 1.081689 2.144257 0.000000 4 H 1.083747 2.142782 1.816089 0.000000 5 H 2.142781 1.083749 3.085893 2.491026 0.000000 6 H 2.144256 1.081705 2.498873 3.085976 1.816121 7 C 2.891541 2.119993 3.548775 3.551435 2.364801 8 C 3.050973 2.713575 3.855411 3.319222 2.736249 9 H 3.655505 2.563224 4.340442 4.318767 2.513518 10 H 2.871330 2.322874 3.199310 3.736044 2.964107 11 H 3.897554 3.440558 4.805971 3.985035 3.129334 12 C 2.713704 3.051156 3.364740 2.736063 3.319726 13 C 2.120236 2.891759 2.355981 2.364789 3.551862 14 H 3.440822 3.897867 4.121843 3.129336 3.985705 15 H 2.563655 3.655853 2.543021 2.513832 4.319307 16 H 2.323110 2.871508 2.246533 2.964133 3.736381 6 7 8 9 10 6 H 0.000000 7 C 2.355549 0.000000 8 C 3.364463 1.372240 0.000000 9 H 2.542468 1.079641 2.141760 0.000000 10 H 2.245969 1.085992 2.157122 1.807430 0.000000 11 H 4.121508 2.143065 1.090893 2.486587 3.098481 12 C 3.855368 2.424951 1.418033 3.407240 2.756460 13 C 3.548745 2.818898 2.424920 3.889055 2.652085 14 H 4.806069 3.388946 2.158028 4.276763 3.831201 15 H 4.340557 3.889058 3.407210 4.951986 3.681136 16 H 3.199196 2.652093 2.756448 3.681161 2.076766 11 12 13 14 15 11 H 0.000000 12 C 2.158023 0.000000 13 C 3.388900 1.372224 0.000000 14 H 2.444951 1.090895 2.143065 0.000000 15 H 4.276716 2.141744 1.079632 2.486595 0.000000 16 H 3.831191 2.157095 1.085995 3.098444 1.807394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4068389 3.8779605 2.4612278 Standard basis: 6-31G (6D, 7F) 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6228769243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_IRC2.chk" B after Tr= -0.000753 0.000001 0.000515 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488331589 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005194359 -0.034758441 0.000969347 2 6 -0.005125625 0.034759443 0.000988916 3 1 0.008228708 0.000811602 -0.000210218 4 1 0.006675798 0.002342208 -0.002491394 5 1 0.006658961 -0.002350316 -0.002484258 6 1 0.008246985 -0.000835531 -0.000229346 7 6 0.022165818 0.005718394 0.007593829 8 6 -0.025764229 -0.026450844 -0.007921368 9 1 -0.003562699 0.005817511 0.000234174 10 1 -0.005680482 -0.000215832 0.001101116 11 1 0.003059839 -0.000086558 0.000721919 12 6 -0.025701194 0.026514126 -0.007936888 13 6 0.022155809 -0.005763208 0.007625768 14 1 0.003067445 0.000081822 0.000716776 15 1 -0.003565318 -0.005815750 0.000225826 16 1 -0.005665457 0.000231373 0.001095800 ------------------------------------------------------------------- Cartesian Forces: Max 0.034759443 RMS 0.012004827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0047971635 Magnitude of corrector gradient = 0.0098379059 Magnitude of analytic gradient = 0.0831718792 Magnitude of difference = 0.0877484240 Angle between gradients (degrees)= 114.7621 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001750139 at pt 1 Maximum DWI gradient std dev = 2.006345066 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Fri Jan 26 23:50:20 2018. Job cpu time: 0 days 1 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1