Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 23-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------ Chair_ts_allyl_IRC ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04927 -1.21279 0.25399 H -0.91239 -1.27719 1.31712 H -1.36247 -2.12924 -0.2118 C -1.44232 0.00916 -0.3053 H -1.80811 0.00264 -1.31717 C -1.09775 1.20469 0.25374 H -1.36304 2.12951 -0.22343 H -0.87964 1.2736 1.30106 C 1.04871 -1.21319 -0.25406 H 0.91205 -1.27739 -1.3172 H 1.36143 -2.12974 0.21184 C 1.44223 0.00852 0.30535 H 1.80788 0.00176 1.31726 C 1.09839 1.20426 -0.25373 H 1.36425 2.12896 0.22333 H 0.88012 1.27319 -1.30098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049267 -1.212787 0.253990 2 1 0 -0.912386 -1.277194 1.317124 3 1 0 -1.362467 -2.129238 -0.211798 4 6 0 -1.442324 0.009159 -0.305302 5 1 0 -1.808106 0.002644 -1.317168 6 6 0 -1.097751 1.204690 0.253742 7 1 0 -1.363038 2.129511 -0.223425 8 1 0 -0.879635 1.273596 1.301062 9 6 0 1.048709 -1.213193 -0.254058 10 1 0 0.912052 -1.277388 -1.317199 11 1 0 1.361426 -2.129739 0.211840 12 6 0 1.442232 0.008521 0.305350 13 1 0 1.807880 0.001764 1.317258 14 6 0 1.098386 1.204258 -0.253729 15 1 0 1.364247 2.128964 0.223330 16 1 0 0.880115 1.273192 -1.300978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073843 0.000000 3 H 1.074679 1.807250 0.000000 4 C 1.400162 2.137242 2.141929 0.000000 5 H 2.126417 3.062645 2.442409 1.075970 0.000000 6 C 2.417964 2.706453 3.376667 1.364022 2.101732 7 H 3.390772 3.765902 4.258765 2.123413 2.432678 8 H 2.703190 2.551050 3.755150 2.120336 3.054915 9 C 2.158614 2.513683 2.579669 2.775251 3.281746 10 H 2.513877 3.204409 2.668520 2.867442 3.006284 11 H 2.579538 2.668091 2.756639 3.564174 4.114713 12 C 2.775211 2.867224 3.564237 2.948484 3.632809 13 H 3.281609 3.005924 4.114642 3.632710 4.473875 14 C 3.272965 3.559268 4.143640 2.808226 3.320012 15 H 4.122292 4.240443 5.075095 3.556665 4.118033 16 H 3.510062 4.070871 4.218059 2.825399 2.973397 6 7 8 9 10 6 C 0.000000 7 H 1.073945 0.000000 8 H 1.072009 1.813927 0.000000 9 C 3.272814 4.122030 3.510132 0.000000 10 H 3.559196 4.240205 4.070989 1.073809 0.000000 11 H 4.143395 5.074778 4.217991 1.074667 1.807319 12 C 2.808023 3.556366 2.825407 1.400136 2.137128 13 H 3.319757 4.117734 2.973307 2.126381 3.062532 14 C 2.254006 2.629757 2.516894 2.417961 2.706336 15 H 2.629950 2.763634 2.632142 3.390793 3.765759 16 H 2.516704 2.631756 3.141232 2.703068 2.550831 11 12 13 14 15 11 H 0.000000 12 C 2.141828 0.000000 13 H 2.442248 1.075965 0.000000 14 C 3.376608 1.364033 2.101755 0.000000 15 H 4.258719 2.123462 2.432790 1.073940 0.000000 16 H 3.755026 2.120297 3.054904 1.071972 1.813903 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): 4.5578246 3.6486047 2.3228638 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5149886368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616105483 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0022 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-10 4.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.52D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17367 -11.17303 -11.16653 -11.16577 -11.15323 Alpha occ. eigenvalues -- -11.15321 -1.08905 -1.03963 -0.93974 -0.87949 Alpha occ. eigenvalues -- -0.75789 -0.74714 -0.65295 -0.63694 -0.60302 Alpha occ. eigenvalues -- -0.57894 -0.52958 -0.51370 -0.50277 -0.49586 Alpha occ. eigenvalues -- -0.47909 -0.30442 -0.30132 Alpha virt. eigenvalues -- 0.15804 0.17022 0.28191 0.28804 0.31335 Alpha virt. eigenvalues -- 0.31909 0.32717 0.32986 0.37685 0.38175 Alpha virt. eigenvalues -- 0.38735 0.38736 0.41675 0.53839 0.53928 Alpha virt. eigenvalues -- 0.58288 0.58685 0.87377 0.87682 0.89020 Alpha virt. eigenvalues -- 0.93282 0.98194 0.99828 1.06027 1.06998 Alpha virt. eigenvalues -- 1.07049 1.08202 1.11904 1.13277 1.18177 Alpha virt. eigenvalues -- 1.24214 1.29838 1.30382 1.31832 1.33941 Alpha virt. eigenvalues -- 1.34774 1.38114 1.40339 1.41029 1.43383 Alpha virt. eigenvalues -- 1.46158 1.50964 1.60747 1.64425 1.65921 Alpha virt. eigenvalues -- 1.75798 1.86353 1.97027 2.23142 2.26040 Alpha virt. eigenvalues -- 2.65502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301396 0.394662 0.388191 0.410351 -0.040035 -0.105379 2 H 0.394662 0.473608 -0.023883 -0.051279 0.002161 0.000775 3 H 0.388191 -0.023883 0.474196 -0.045271 -0.002124 0.003117 4 C 0.410351 -0.051279 -0.045271 5.273109 0.405767 0.470023 5 H -0.040035 0.002161 -0.002124 0.405767 0.463854 -0.041576 6 C -0.105379 0.000775 0.003117 0.470023 -0.041576 5.301722 7 H 0.002980 -0.000016 -0.000058 -0.047079 -0.002146 0.391073 8 H 0.000321 0.001802 -0.000013 -0.052077 0.002215 0.399314 9 C 0.138823 -0.013014 -0.008692 -0.038874 0.000261 -0.016216 10 H -0.013002 0.000536 -0.000191 -0.003194 0.000245 0.000324 11 H -0.008696 -0.000191 0.000013 0.000578 -0.000008 0.000131 12 C -0.038871 -0.003197 0.000578 -0.036931 0.000024 -0.032657 13 H 0.000262 0.000245 -0.000008 0.000024 0.000003 0.000027 14 C -0.016207 0.000324 0.000131 -0.032644 0.000028 0.055462 15 H 0.000101 -0.000005 0.000000 0.000451 -0.000006 -0.004364 16 H 0.000299 0.000003 -0.000005 -0.003980 0.000273 -0.010250 7 8 9 10 11 12 1 C 0.002980 0.000321 0.138823 -0.013002 -0.008696 -0.038871 2 H -0.000016 0.001802 -0.013014 0.000536 -0.000191 -0.003197 3 H -0.000058 -0.000013 -0.008692 -0.000191 0.000013 0.000578 4 C -0.047079 -0.052077 -0.038874 -0.003194 0.000578 -0.036931 5 H -0.002146 0.002215 0.000261 0.000245 -0.000008 0.000024 6 C 0.391073 0.399314 -0.016216 0.000324 0.000131 -0.032657 7 H 0.468903 -0.023403 0.000101 -0.000005 0.000000 0.000451 8 H -0.023403 0.466057 0.000299 0.000003 -0.000005 -0.003984 9 C 0.000101 0.000299 5.301441 0.394674 0.388200 0.410337 10 H -0.000005 0.000003 0.394674 0.473579 -0.023872 -0.051292 11 H 0.000000 -0.000005 0.388200 -0.023872 0.474189 -0.045287 12 C 0.000451 -0.003984 0.410337 -0.051292 -0.045287 5.273136 13 H -0.000006 0.000273 -0.040037 0.002161 -0.002125 0.405764 14 C -0.004368 -0.010247 -0.105375 0.000773 0.003118 0.470020 15 H -0.000077 -0.000267 0.002979 -0.000016 -0.000058 -0.047070 16 H -0.000267 0.000499 0.000323 0.001802 -0.000013 -0.052083 13 14 15 16 1 C 0.000262 -0.016207 0.000101 0.000299 2 H 0.000245 0.000324 -0.000005 0.000003 3 H -0.000008 0.000131 0.000000 -0.000005 4 C 0.000024 -0.032644 0.000451 -0.003980 5 H 0.000003 0.000028 -0.000006 0.000273 6 C 0.000027 0.055462 -0.004364 -0.010250 7 H -0.000006 -0.004368 -0.000077 -0.000267 8 H 0.000273 -0.010247 -0.000267 0.000499 9 C -0.040037 -0.105375 0.002979 0.000323 10 H 0.002161 0.000773 -0.000016 0.001802 11 H -0.002125 0.003118 -0.000058 -0.000013 12 C 0.405764 0.470020 -0.047070 -0.052083 13 H 0.463850 -0.041571 -0.002145 0.002215 14 C -0.041571 5.301703 0.391074 0.399315 15 H -0.002145 0.391074 0.468882 -0.023402 16 H 0.002215 0.399315 -0.023402 0.466042 Mulliken charges: 1 1 C -0.415197 2 H 0.217469 3 H 0.214019 4 C -0.248973 5 H 0.211065 6 C -0.411526 7 H 0.213916 8 H 0.219214 9 C -0.415229 10 H 0.217474 11 H 0.214025 12 C -0.248937 13 H 0.211067 14 C -0.411538 15 H 0.213922 16 H 0.219229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016291 4 C -0.037907 6 C 0.021603 9 C 0.016270 12 C -0.037870 14 C 0.021614 APT charges: 1 1 C -0.976511 2 H 0.396962 3 H 0.535672 4 C -0.406389 5 H 0.472041 6 C -0.941468 7 H 0.532749 8 H 0.386906 9 C -0.976478 10 H 0.396963 11 H 0.535613 12 C -0.406332 13 H 0.472004 14 C -0.941384 15 H 0.532834 16 H 0.386818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043876 4 C 0.065651 6 C -0.021813 9 C -0.043903 12 C 0.065672 14 C -0.021731 Electronic spatial extent (au): = 596.0051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0086 Z= 0.0000 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9312 YY= -35.6566 ZZ= -36.6229 XY= 0.0024 XZ= 1.9229 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1943 YY= 3.0803 ZZ= 2.1140 XY= 0.0024 XZ= 1.9229 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.8044 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.8188 XXZ= -0.0008 XZZ= 0.0005 YZZ= 0.0694 YYZ= 0.0004 XYZ= 0.1874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.4670 YYYY= -308.2619 ZZZZ= -87.1261 XXXY= 0.0182 XXXZ= 13.7146 YYYX= 0.0091 YYYZ= -0.0055 ZZZX= 2.6500 ZZZY= -0.0008 XXYY= -116.7075 XXZZ= -79.0117 YYZZ= -68.8382 XXYZ= -0.0007 YYXZ= 4.1355 ZZXY= -0.0012 N-N= 2.275149886368D+02 E-N=-9.932988692925D+02 KE= 2.311105912520D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.106 0.005 73.668 4.844 -0.002 46.306 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 0.024279176 -0.000039881 -0.005900757 2 1 -0.000010281 0.000032994 -0.000009356 3 1 -0.000005093 0.000016015 -0.000009517 4 6 -0.000020221 -0.000031598 0.000037515 5 1 0.000009371 0.000000933 -0.000000139 6 6 -0.000828990 0.000045170 0.000174734 7 1 -0.000016217 -0.000000738 0.000005369 8 1 0.000009064 -0.000015230 -0.000001921 9 6 -0.024280911 -0.000025685 0.005927119 10 1 -0.000003006 0.000012946 -0.000011366 11 1 0.000007937 0.000001157 -0.000004537 12 6 0.000041028 0.000000384 -0.000041761 13 1 -0.000003185 0.000007192 0.000002164 14 6 0.000812285 0.000008930 -0.000143020 15 1 0.000006639 -0.000001196 0.000004359 16 1 0.000002406 -0.000011395 -0.000028886 ------------------------------------------------------------------- Cartesian Forces: Max 0.024280911 RMS 0.005103927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3201 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 -1.024374 -1.216589 0.250509 2 1 0 -0.919356 -1.279372 1.318740 3 1 0 -1.360200 -2.128716 -0.210012 4 6 0 -1.442367 0.015437 -0.305797 5 1 0 -1.810210 0.004813 -1.316846 6 6 0 -1.119597 1.202165 0.256448 7 1 0 -1.368582 2.129837 -0.223748 8 1 0 -0.869930 1.271388 1.296648 9 6 0 1.023815 -1.216983 -0.250576 10 1 0 0.919021 -1.279570 -1.318807 11 1 0 1.359173 -2.129212 0.210057 12 6 0 1.442278 0.014801 0.305846 13 1 0 1.810002 0.003933 1.316929 14 6 0 1.120235 1.201724 -0.256435 15 1 0 1.369804 2.129288 0.223655 16 1 0 0.870408 1.270997 -1.296556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075215 0.000000 3 H 1.075562 1.803555 0.000000 4 C 1.414950 2.142240 2.147864 0.000000 5 H 2.136811 3.064158 2.445308 1.075937 0.000000 6 C 2.420635 2.706766 3.371979 1.352266 2.094243 7 H 3.397347 3.768790 4.258584 2.117278 2.430150 8 H 2.703385 2.551334 3.751146 2.114929 3.052653 9 C 2.108593 2.498511 2.552729 2.757528 3.265182 10 H 2.498700 3.215009 2.673074 2.877392 3.016346 11 H 2.552609 2.672658 2.751627 3.565705 4.114667 12 C 2.757491 2.877177 3.565761 2.948776 3.634818 13 H 3.265060 3.016002 4.114599 3.634732 4.476908 14 C 3.271785 3.577281 4.152895 2.824294 3.338349 15 H 4.114329 4.249521 5.076572 3.557666 4.122987 16 H 3.488796 4.067851 4.208829 2.811932 2.964684 6 7 8 9 10 6 C 0.000000 7 H 1.073852 0.000000 8 H 1.071980 1.815817 0.000000 9 C 3.271630 4.114060 3.488863 0.000000 10 H 3.577206 4.249275 4.067965 1.075182 0.000000 11 H 4.152653 5.076252 4.208760 1.075551 1.803621 12 C 2.824088 3.557356 2.811940 1.414924 2.142123 13 H 3.338103 4.122687 2.964606 2.136774 3.064039 14 C 2.297802 2.656440 2.525406 2.420635 2.706647 15 H 2.656642 2.774694 2.627492 3.397372 3.768648 16 H 2.525209 2.627090 3.123057 2.703267 2.551127 11 12 13 14 15 11 H 0.000000 12 C 2.147760 0.000000 13 H 2.445142 1.075932 0.000000 14 C 3.371919 1.352278 2.094267 0.000000 15 H 4.258535 2.117325 2.430259 1.073847 0.000000 16 H 3.751026 2.114889 3.052637 1.071944 1.815792 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): 4.5553889 3.6503633 2.3225621 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5140845612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000003 -0.000135 0.000001 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619449007 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 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=4700792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 8.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 2.37D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034397359 -0.001516122 -0.007276202 2 1 -0.000132623 -0.000011755 -0.000296672 3 1 0.000141567 0.000168266 0.000086742 4 6 -0.000163356 0.001455824 -0.000546119 5 1 -0.000097259 0.000065218 0.000020124 6 6 -0.008828470 0.000003949 0.001780864 7 1 -0.000396771 -0.000053505 0.000085452 8 1 0.000161159 -0.000105773 -0.000443500 9 6 -0.034400580 -0.001497181 0.007302530 10 1 0.000119226 -0.000031880 0.000276224 11 1 -0.000138376 0.000153813 -0.000100811 12 6 0.000184206 0.001488891 0.000541452 13 1 0.000103962 0.000071433 -0.000018346 14 6 0.008812172 -0.000035591 -0.001749194 15 1 0.000387591 -0.000054053 -0.000075652 16 1 -0.000149805 -0.000101535 0.000413110 ------------------------------------------------------------------- Cartesian Forces: Max 0.034400580 RMS 0.007423647 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 = 0.000011313 at pt 1 Maximum DWI gradient std dev = 0.014599149 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 -1.020509 -1.215631 0.248824 2 1 0 -0.916233 -1.278472 1.317049 3 1 0 -1.359288 -2.127833 -0.210250 4 6 0 -1.442097 0.013739 -0.305647 5 1 0 -1.809686 0.003999 -1.316812 6 6 0 -1.112626 1.202786 0.255490 7 1 0 -1.366732 2.129700 -0.223598 8 1 0 -0.872259 1.272042 1.297686 9 6 0 1.019950 -1.216027 -0.248886 10 1 0 0.915837 -1.278740 -1.317134 11 1 0 1.358271 -2.128376 0.210230 12 6 0 1.442019 0.013111 0.305695 13 1 0 1.809498 0.003147 1.316897 14 6 0 1.113253 1.202336 -0.255473 15 1 0 1.367892 2.129139 0.223548 16 1 0 0.872820 1.271660 -1.297649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075141 0.000000 3 H 1.075933 1.802874 0.000000 4 C 1.412985 2.139973 2.145294 0.000000 5 H 2.135770 3.062713 2.443776 1.075951 0.000000 6 C 2.420180 2.705941 3.372059 1.355455 2.096454 7 H 3.396218 3.767251 4.257561 2.118893 2.431035 8 H 2.703814 2.550966 3.751029 2.116298 3.053244 9 C 2.100282 2.490955 2.548265 2.752675 3.261252 10 H 2.491112 3.208645 2.668772 2.872884 3.012290 11 H 2.548173 2.668474 2.749896 3.563263 4.112764 12 C 2.752651 2.872695 3.563308 2.948197 3.634033 13 H 3.261156 3.012002 4.112719 3.633955 4.476038 14 C 3.264019 3.570161 4.147955 2.818705 3.332570 15 H 4.110059 4.245560 5.074200 3.556825 4.121399 16 H 3.487533 4.067005 4.209667 2.815186 2.967013 6 7 8 9 10 6 C 0.000000 7 H 1.073902 0.000000 8 H 1.071795 1.815044 0.000000 9 C 3.263883 4.109840 3.487524 0.000000 10 H 3.570123 4.245398 4.067070 1.075140 0.000000 11 H 4.147772 5.073959 4.209592 1.075932 1.802906 12 C 2.818520 3.556569 2.815108 1.412970 2.139935 13 H 3.332345 4.121139 2.966864 2.135755 3.062676 14 C 2.283773 2.647895 2.521788 2.420172 2.705890 15 H 2.648040 2.770939 2.628052 3.396232 3.767187 16 H 2.521702 2.627815 3.127469 2.703727 2.550837 11 12 13 14 15 11 H 0.000000 12 C 2.145249 0.000000 13 H 2.443708 1.075951 0.000000 14 C 3.372026 1.355453 2.096463 0.000000 15 H 4.257546 2.118918 2.431104 1.073902 0.000000 16 H 3.750948 2.116281 3.053251 1.071796 1.815051 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): 4.5581108 3.6673676 2.3293916 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6973494902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000059 -0.000002 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724392. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619703034 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 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 0.032486077 -0.002361468 -0.006460588 2 1 0.000019064 -0.000055496 -0.000197170 3 1 0.000532755 0.000203383 0.000109788 4 6 0.000884486 0.003810332 -0.000360099 5 1 -0.000138942 0.000064848 0.000053957 6 6 -0.009590723 -0.001559054 0.000925166 7 1 -0.000209969 -0.000005706 0.000012101 8 1 0.000580915 -0.000091922 -0.000309103 9 6 -0.032488944 -0.002356146 0.006465148 10 1 -0.000027365 -0.000061466 0.000198891 11 1 -0.000530479 0.000199926 -0.000116313 12 6 -0.000862703 0.003819213 0.000356882 13 1 0.000142435 0.000067729 -0.000054817 14 6 0.009571569 -0.001576579 -0.000924456 15 1 0.000201992 -0.000007739 -0.000006445 16 1 -0.000570167 -0.000089856 0.000307057 ------------------------------------------------------------------- Cartesian Forces: Max 0.032488944 RMS 0.007112813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024925 Magnitude of corrector gradient = 0.0494190610 Magnitude of analytic gradient = 0.0492790137 Magnitude of difference = 0.0002476363 Angle between gradients (degrees)= 0.2371 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005526 at pt 54 Maximum DWI gradient std dev = 0.020573675 at pt 8 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 = 0.30970 NET REACTION COORDINATE UP TO THIS POINT = 0.30970 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989241 -1.218312 0.242943 2 1 0 -0.915502 -1.279583 1.315277 3 1 0 -1.351775 -2.126233 -0.209301 4 6 0 -1.440891 0.018133 -0.306176 5 1 0 -1.811927 0.005050 -1.316008 6 6 0 -1.124155 1.201056 0.256608 7 1 0 -1.370285 2.129717 -0.223309 8 1 0 -0.863568 1.270706 1.293633 9 6 0 0.988680 -1.218701 -0.243002 10 1 0 0.915038 -1.279879 -1.315345 11 1 0 1.350782 -2.126795 0.209243 12 6 0 1.440830 0.017508 0.306219 13 1 0 1.811769 0.004214 1.316084 14 6 0 1.124768 1.200594 -0.256590 15 1 0 1.371379 2.129139 0.223304 16 1 0 0.864202 1.270345 -1.293612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076612 0.000000 3 H 1.077161 1.797635 0.000000 4 C 1.426294 2.142244 2.148402 0.000000 5 H 2.145635 3.062274 2.445180 1.075918 0.000000 6 C 2.423165 2.705159 3.367452 1.347722 2.092028 7 H 3.401747 3.767944 4.256013 2.114389 2.429660 8 H 2.704617 2.550909 3.746512 2.112257 3.051474 9 C 2.036741 2.461269 2.510474 2.727006 3.239183 10 H 2.461367 3.204848 2.660468 2.872918 3.014528 11 H 2.510416 2.660286 2.734775 3.558063 4.107783 12 C 2.726995 2.872793 3.558094 2.946072 3.634859 13 H 3.239114 3.014323 4.107751 3.634792 4.478736 14 C 3.251103 3.575576 4.147684 2.825470 3.343033 15 H 4.096137 4.247542 5.070592 3.556059 4.124884 16 H 3.462610 4.059037 4.197979 2.802948 2.960260 6 7 8 9 10 6 C 0.000000 7 H 1.073923 0.000000 8 H 1.071531 1.815427 0.000000 9 C 3.250985 4.095974 3.462544 0.000000 10 H 3.575525 4.247422 4.059026 1.076609 0.000000 11 H 4.147547 5.070424 4.197887 1.077162 1.797640 12 C 2.825313 3.555867 2.802809 1.426288 2.142229 13 H 3.342838 4.124677 2.960056 2.145634 3.062261 14 C 2.306735 2.662643 2.522219 2.423157 2.705124 15 H 2.662731 2.777802 2.622499 3.401754 3.767903 16 H 2.522210 2.622404 3.111114 2.704557 2.550824 11 12 13 14 15 11 H 0.000000 12 C 2.148383 0.000000 13 H 2.445159 1.075917 0.000000 14 C 3.367432 1.347716 2.092031 0.000000 15 H 4.256007 2.114399 2.429695 1.073923 0.000000 16 H 3.746451 2.112241 3.051472 1.071530 1.815431 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): 4.5595201 3.6967165 2.3398503 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0177618630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624851517 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 8.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038559172 -0.003586044 -0.006890622 2 1 0.000123208 -0.000134677 -0.000441054 3 1 0.000971418 0.000302527 0.000153661 4 6 0.001807663 0.005385572 -0.000889892 5 1 -0.000285065 0.000133685 0.000100472 6 6 -0.016535545 -0.001946382 0.001844503 7 1 -0.000546475 0.000014897 0.000070477 8 1 0.001032443 -0.000167263 -0.000499144 9 6 -0.038560304 -0.003577192 0.006897884 10 1 -0.000128906 -0.000135744 0.000439861 11 1 -0.000969823 0.000302265 -0.000156083 12 6 -0.001790357 0.005385038 0.000884306 13 1 0.000286941 0.000134392 -0.000101117 14 6 0.016522578 -0.001959097 -0.001842021 15 1 0.000541474 0.000013459 -0.000067449 16 1 -0.001028422 -0.000165435 0.000496217 ------------------------------------------------------------------- Cartesian Forces: Max 0.038560304 RMS 0.008812140 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 = 0.000009878 at pt 25 Maximum DWI gradient std dev = 0.010432684 at pt 19 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 = 0.31958 NET REACTION COORDINATE UP TO THIS POINT = 0.62928 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959078 -1.221058 0.237522 2 1 0 -0.913706 -1.280970 1.312760 3 1 0 -1.342486 -2.124617 -0.208579 4 6 0 -1.439373 0.022327 -0.306970 5 1 0 -1.814969 0.006115 -1.315024 6 6 0 -1.138222 1.199614 0.258263 7 1 0 -1.377109 2.129902 -0.222205 8 1 0 -0.853810 1.269181 1.288951 9 6 0 0.958515 -1.221440 -0.237578 10 1 0 0.913201 -1.281270 -1.312822 11 1 0 1.341507 -2.125183 0.208507 12 6 0 1.439324 0.021701 0.307010 13 1 0 1.814825 0.005282 1.315095 14 6 0 1.138827 1.199142 -0.258244 15 1 0 1.378167 2.129314 0.222221 16 1 0 0.854472 1.268835 -1.288940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077861 0.000000 3 H 1.078159 1.791666 0.000000 4 C 1.439848 2.144396 2.151380 0.000000 5 H 2.156132 3.061717 2.446932 1.075875 0.000000 6 C 2.427381 2.704749 3.363061 1.340219 2.087500 7 H 3.408084 3.768940 4.254682 2.110199 2.428260 8 H 2.705158 2.550965 3.741560 2.108197 3.049565 9 C 1.975572 2.431523 2.472080 2.702154 3.218695 10 H 2.431588 3.198636 2.649285 2.871534 3.016667 11 H 2.472038 2.649161 2.716207 3.551170 4.102063 12 C 2.702149 2.871451 3.551194 2.943445 3.636160 13 H 3.218634 3.016509 4.102032 3.636096 4.482514 14 C 3.241043 3.582164 4.148103 2.834499 3.356339 15 H 4.085088 4.251117 5.067887 3.557805 4.131249 16 H 3.437821 4.049296 4.184414 2.789224 2.953143 6 7 8 9 10 6 C 0.000000 7 H 1.073942 0.000000 8 H 1.071470 1.816115 0.000000 9 C 3.240936 4.084957 3.437733 0.000000 10 H 3.582099 4.251007 4.049241 1.077860 0.000000 11 H 4.147989 5.067755 4.184314 1.078159 1.791669 12 C 2.834361 3.557650 2.789064 1.439844 2.144387 13 H 3.356160 4.131070 2.952920 2.156132 3.061713 14 C 2.334895 2.682825 2.523751 2.427376 2.704716 15 H 2.682883 2.790889 2.619058 3.408090 3.768904 16 H 2.523778 2.619029 3.092531 2.705116 2.550893 11 12 13 14 15 11 H 0.000000 12 C 2.151368 0.000000 13 H 2.446927 1.075875 0.000000 14 C 3.363046 1.340215 2.087503 0.000000 15 H 4.254678 2.110204 2.428282 1.073942 0.000000 16 H 3.741512 2.108186 3.049564 1.071471 1.816120 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): 4.5596696 3.7200235 2.3476333 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2912987139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630946432 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0021 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=4700720. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 8.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-10 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.70D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042608998 -0.003725692 -0.007639162 2 1 0.000398316 -0.000157852 -0.000537182 3 1 0.001268711 0.000271594 0.000089262 4 6 0.002306890 0.005012699 -0.001456465 5 1 -0.000418526 0.000096774 0.000136374 6 6 -0.020806809 -0.001329447 0.003003153 7 1 -0.001124572 0.000012453 0.000228029 8 1 0.001034629 -0.000179687 -0.000735485 9 6 -0.042610515 -0.003713200 0.007643932 10 1 -0.000402058 -0.000158036 0.000537352 11 1 -0.001267223 0.000271568 -0.000090532 12 6 -0.002293434 0.005011733 0.001450750 13 1 0.000419885 0.000096890 -0.000136918 14 6 0.020797220 -0.001342780 -0.003001379 15 1 0.001121333 0.000011245 -0.000226090 16 1 -0.001032846 -0.000178261 0.000734362 ------------------------------------------------------------------- Cartesian Forces: Max 0.042610515 RMS 0.009935601 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 = 0.000011563 at pt 19 Maximum DWI gradient std dev = 0.006730378 at pt 12 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 = 0.31991 NET REACTION COORDINATE UP TO THIS POINT = 0.94919 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929443 -1.223474 0.232068 2 1 0 -0.909334 -1.282243 1.309334 3 1 0 -1.331327 -2.123053 -0.208329 4 6 0 -1.437644 0.025618 -0.308021 5 1 0 -1.818841 0.006485 -1.313868 6 6 0 -1.153287 1.198764 0.260385 7 1 0 -1.388586 2.130123 -0.219776 8 1 0 -0.845465 1.268000 1.284098 9 6 0 0.928880 -1.223846 -0.232121 10 1 0 0.908804 -1.282544 -1.309391 11 1 0 1.330358 -2.123619 0.208249 12 6 0 1.437603 0.024992 0.308057 13 1 0 1.818706 0.005653 1.313935 14 6 0 1.153886 1.198282 -0.260365 15 1 0 1.389623 2.129525 0.219805 16 1 0 0.846136 1.267663 -1.284091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079055 0.000000 3 H 1.079214 1.785592 0.000000 4 C 1.452652 2.146031 2.153609 0.000000 5 H 2.166506 3.060916 2.448432 1.075827 0.000000 6 C 2.432724 2.704663 3.359443 1.334247 2.083930 7 H 3.414906 3.769894 4.253577 2.106925 2.427343 8 H 2.705783 2.551167 3.736661 2.104526 3.047672 9 C 1.915421 2.399693 2.432627 2.677192 3.199040 10 H 2.399737 3.188000 2.633815 2.867028 3.016896 11 H 2.432598 2.633729 2.694087 3.542258 4.095319 12 C 2.677191 2.866973 3.542277 2.940510 3.638050 13 H 3.198986 3.016770 4.095288 3.637988 4.487437 14 C 3.232283 3.588013 4.148525 2.844897 3.371550 15 H 4.076864 4.255871 5.066684 3.563490 4.141702 16 H 3.414262 4.038509 4.170799 2.776876 2.948484 6 7 8 9 10 6 C 0.000000 7 H 1.073941 0.000000 8 H 1.071231 1.816555 0.000000 9 C 3.232185 4.076752 3.414164 0.000000 10 H 3.587939 4.255767 4.038430 1.079054 0.000000 11 H 4.148426 5.066575 4.170700 1.079214 1.785594 12 C 2.844771 3.563359 2.776710 1.452649 2.146023 13 H 3.371383 4.141541 2.948256 2.166506 3.060917 14 C 2.365212 2.708162 2.527376 2.432721 2.704629 15 H 2.708202 2.812771 2.621176 3.414912 3.769860 16 H 2.527419 2.621181 3.075241 2.705754 2.551102 11 12 13 14 15 11 H 0.000000 12 C 2.153600 0.000000 13 H 2.448433 1.075827 0.000000 14 C 3.359430 1.334245 2.083932 0.000000 15 H 4.253573 2.106929 2.427358 1.073941 0.000000 16 H 3.736622 2.104519 3.047672 1.071232 1.816559 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): 4.5590331 3.7397656 2.3537846 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5413701996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724284. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637579443 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0021 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=4700656. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 7.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.71D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043883086 -0.003279648 -0.008151080 2 1 0.000744266 -0.000141927 -0.000625905 3 1 0.001569227 0.000263203 0.000027029 4 6 0.002785776 0.004038917 -0.001782489 5 1 -0.000532338 -0.000007213 0.000169696 6 6 -0.023100797 -0.000771238 0.003674666 7 1 -0.001768233 0.000020161 0.000400594 8 1 0.000890536 -0.000122267 -0.000747270 9 6 -0.043884296 -0.003265404 0.008154915 10 1 -0.000746933 -0.000141841 0.000626100 11 1 -0.001568069 0.000263488 -0.000027875 12 6 -0.002775189 0.004038249 0.001777219 13 1 0.000533365 -0.000007290 -0.000170170 14 6 0.023093381 -0.000784839 -0.003672868 15 1 0.001766093 0.000018880 -0.000399273 16 1 -0.000889876 -0.000121232 0.000746712 ------------------------------------------------------------------- Cartesian Forces: Max 0.043884296 RMS 0.010380683 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 = 0.000010488 at pt 19 Maximum DWI gradient std dev = 0.005249373 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31995 NET REACTION COORDINATE UP TO THIS POINT = 1.26914 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900412 -1.225402 0.226533 2 1 0 -0.902333 -1.283255 1.305129 3 1 0 -1.318203 -2.121512 -0.208549 4 6 0 -1.435649 0.028043 -0.309224 5 1 0 -1.823435 0.005916 -1.312457 6 6 0 -1.169071 1.198310 0.262837 7 1 0 -1.404921 2.130236 -0.216019 8 1 0 -0.838893 1.267413 1.279363 9 6 0 0.899848 -1.225764 -0.226584 10 1 0 0.901784 -1.283554 -1.305183 11 1 0 1.317243 -2.122076 0.208464 12 6 0 1.435614 0.027417 0.309257 13 1 0 1.823308 0.005082 1.312521 14 6 0 1.169665 1.197820 -0.262816 15 1 0 1.405944 2.129628 0.216058 16 1 0 0.839568 1.267083 -1.279358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080148 0.000000 3 H 1.080213 1.779563 0.000000 4 C 1.464458 2.147106 2.155114 0.000000 5 H 2.176375 3.059763 2.449454 1.075799 0.000000 6 C 2.438827 2.704752 3.356436 1.329603 2.081237 7 H 3.422089 3.770730 4.252639 2.104483 2.426946 8 H 2.706725 2.551586 3.732081 2.101372 3.046018 9 C 1.856408 2.365862 2.392162 2.652057 3.180005 10 H 2.365893 3.173100 2.614024 2.859338 3.014898 11 H 2.392142 2.613964 2.668234 3.531207 4.087225 12 C 2.652059 2.859303 3.531222 2.937120 3.640305 13 H 3.179955 3.014794 4.087193 3.640245 4.493244 14 C 3.224389 3.592681 4.148542 2.856255 3.388367 15 H 4.071316 4.261688 5.066899 3.573127 4.156369 16 H 3.392303 4.027160 4.157546 2.766405 2.946731 6 7 8 9 10 6 C 0.000000 7 H 1.073972 0.000000 8 H 1.071035 1.816871 0.000000 9 C 3.224298 4.071217 3.392201 0.000000 10 H 3.592600 4.261588 4.027067 1.080148 0.000000 11 H 4.148454 5.066806 4.157449 1.080213 1.779565 12 C 2.856139 3.573011 2.766239 1.464456 2.147099 13 H 3.388209 4.156221 2.946505 2.176374 3.059765 14 C 2.397081 2.738628 2.533272 2.438826 2.704719 15 H 2.738657 2.843880 2.629320 3.422093 3.770698 16 H 2.533323 2.629345 3.060112 2.706706 2.551527 11 12 13 14 15 11 H 0.000000 12 C 2.155108 0.000000 13 H 2.449458 1.075799 0.000000 14 C 3.356425 1.329601 2.081239 0.000000 15 H 4.252636 2.104486 2.426957 1.073972 0.000000 16 H 3.732049 2.101367 3.046018 1.071037 1.816875 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): 4.5585769 3.7562730 2.3586787 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7846583364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000021 0.000000 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724282. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.644346405 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0021 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=4700652. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.57D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042522386 -0.002440814 -0.008201260 2 1 0.001061962 -0.000102253 -0.000677495 3 1 0.001791241 0.000243697 -0.000035551 4 6 0.003210229 0.002814431 -0.001940472 5 1 -0.000615868 -0.000140156 0.000207857 6 6 -0.023956911 -0.000339437 0.004048142 7 1 -0.002384421 -0.000006268 0.000565676 8 1 0.000646199 -0.000029514 -0.000707736 9 6 -0.042523145 -0.002426227 0.008204360 10 1 -0.001063881 -0.000102013 0.000677646 11 1 -0.001790366 0.000244177 0.000034967 12 6 -0.003201963 0.002814180 0.001935795 13 1 0.000616674 -0.000140319 -0.000208275 14 6 0.023950989 -0.000352945 -0.004046389 15 1 0.002382971 -0.000007706 -0.000564739 16 1 -0.000646097 -0.000028832 0.000707474 ------------------------------------------------------------------- Cartesian Forces: Max 0.042523145 RMS 0.010218186 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= -0.0022257835 Current lowest Hessian eigenvalue = 0.0004984635 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009342 at pt 29 Maximum DWI gradient std dev = 0.004364025 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31995 NET REACTION COORDINATE UP TO THIS POINT = 1.58908 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872195 -1.226741 0.220979 2 1 0 -0.892903 -1.283895 1.300371 3 1 0 -1.303313 -2.120003 -0.209178 4 6 0 -1.433340 0.029665 -0.310530 5 1 0 -1.828730 0.004234 -1.310705 6 6 0 -1.185601 1.198097 0.265557 7 1 0 -1.426519 2.130013 -0.210922 8 1 0 -0.834341 1.267614 1.274809 9 6 0 0.871630 -1.227094 -0.221028 10 1 0 0.892341 -1.284192 -1.300422 11 1 0 1.302359 -2.120563 0.209089 12 6 0 1.433310 0.029039 0.310559 13 1 0 1.828608 0.003399 1.310765 14 6 0 1.186192 1.197598 -0.265535 15 1 0 1.427532 2.129392 0.210967 16 1 0 0.835015 1.267289 -1.274806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081102 0.000000 3 H 1.081118 1.773767 0.000000 4 C 1.475108 2.147676 2.155981 0.000000 5 H 2.185478 3.058229 2.449858 1.075793 0.000000 6 C 2.445415 2.704958 3.353956 1.326079 2.079309 7 H 3.429521 3.771409 4.251802 2.102720 2.426980 8 H 2.708099 2.552310 3.728016 2.098718 3.044638 9 C 1.798972 2.330549 2.351129 2.626851 3.161567 10 H 2.330569 3.154555 2.590423 2.848667 3.010710 11 H 2.351116 2.590383 2.639030 3.518172 4.077775 12 C 2.626854 2.848647 3.518184 2.933162 3.642803 13 H 3.161521 3.010623 4.077744 3.642745 4.499802 14 C 3.217308 3.596179 4.148166 2.868456 3.406794 15 H 4.068474 4.268694 5.068669 3.586838 4.175527 16 H 3.372259 4.015691 4.145089 2.758076 2.948243 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.070890 1.817087 0.000000 9 C 3.217222 4.068385 3.372156 0.000000 10 H 3.596095 4.268597 4.015590 1.081101 0.000000 11 H 4.148089 5.068588 4.144996 1.081118 1.773769 12 C 2.868348 3.586734 2.757914 1.475106 2.147670 13 H 3.406643 4.175389 2.948021 2.185477 3.058232 14 C 2.430526 2.774642 2.541675 2.445416 2.704925 15 H 2.774663 2.885065 2.643954 3.429525 3.771377 16 H 2.541731 2.643989 3.047505 2.708087 2.552254 11 12 13 14 15 11 H 0.000000 12 C 2.155976 0.000000 13 H 2.449865 1.075793 0.000000 14 C 3.353946 1.326077 2.079311 0.000000 15 H 4.251798 2.102721 2.426987 1.074030 0.000000 16 H 3.727988 2.098714 3.044638 1.070892 1.817091 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): 4.5589633 3.7690974 2.3623501 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0267559838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000034 0.000000 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650897600 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0020 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=4700620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 6.51D-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= 1.51D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.40D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038744042 -0.001415681 -0.007680729 2 1 0.001262054 -0.000046282 -0.000668554 3 1 0.001870192 0.000218373 -0.000076957 4 6 0.003495543 0.001638183 -0.001941631 5 1 -0.000662104 -0.000276437 0.000245720 6 6 -0.023855499 -0.000126772 0.004154920 7 1 -0.002903351 -0.000072010 0.000699338 8 1 0.000360562 0.000080539 -0.000639727 9 6 -0.038744282 -0.001401960 0.007683214 10 1 -0.001263399 -0.000045952 0.000668659 11 1 -0.001869558 0.000218954 0.000076564 12 6 -0.003489168 0.001638264 0.001937594 13 1 0.000662752 -0.000276646 -0.000246094 14 6 0.023850608 -0.000139884 -0.004153297 15 1 0.002902334 -0.000073603 -0.000698658 16 1 -0.000360726 0.000080915 0.000639639 ------------------------------------------------------------------- Cartesian Forces: Max 0.038744282 RMS 0.009536396 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 = 0.000008552 at pt 29 Maximum DWI gradient std dev = 0.003856006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31993 NET REACTION COORDINATE UP TO THIS POINT = 1.90901 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845202 -1.227416 0.215572 2 1 0 -0.881579 -1.284025 1.295376 3 1 0 -1.287192 -2.118496 -0.210038 4 6 0 -1.430714 0.030577 -0.311903 5 1 0 -1.834731 0.001283 -1.308530 6 6 0 -1.203203 1.197967 0.268530 7 1 0 -1.454008 2.129141 -0.204466 8 1 0 -0.832032 1.268792 1.270439 9 6 0 0.844637 -1.227759 -0.215619 10 1 0 0.881007 -1.284318 -1.295426 11 1 0 1.286243 -2.119051 0.209946 12 6 0 1.430688 0.029951 0.311930 13 1 0 1.834614 0.000446 1.308588 14 6 0 1.203790 1.197458 -0.268507 15 1 0 1.455014 2.128505 0.204516 16 1 0 0.832705 1.268469 -1.270436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.081906 1.768371 0.000000 4 C 1.484453 2.147807 2.156267 0.000000 5 H 2.193572 3.056279 2.449479 1.075803 0.000000 6 C 2.452235 2.705206 3.351866 1.323429 2.077980 7 H 3.437085 3.771857 4.250915 2.101442 2.427280 8 H 2.709977 2.553419 3.724607 2.096522 3.043528 9 C 1.743984 2.294797 2.310441 2.601903 3.143884 10 H 2.294809 3.133523 2.564178 2.835546 3.004692 11 H 2.310432 2.564152 2.607480 3.503580 4.067193 12 C 2.601909 2.835538 3.503590 2.928615 3.645500 13 H 3.143842 3.004620 4.067162 3.645444 4.507039 14 C 3.211341 3.598923 4.147766 2.881684 3.427111 15 H 4.068577 4.277265 5.072333 3.604916 4.199619 16 H 3.354554 4.004670 4.133998 2.752131 2.953375 6 7 8 9 10 6 C 0.000000 7 H 1.074111 0.000000 8 H 1.070797 1.817251 0.000000 9 C 3.211261 4.068498 3.354453 0.000000 10 H 3.598838 4.277172 4.004565 1.081899 0.000000 11 H 4.147695 5.072262 4.133910 1.081907 1.768372 12 C 2.881584 3.604822 2.751976 1.484452 2.147800 13 H 3.426968 4.199490 2.953161 2.193570 3.056284 14 C 2.466175 2.817095 2.553040 2.452237 2.705174 15 H 2.817111 2.937631 2.665685 3.437090 3.771827 16 H 2.553097 2.665728 3.037663 2.709970 2.553367 11 12 13 14 15 11 H 0.000000 12 C 2.156263 0.000000 13 H 2.449487 1.075803 0.000000 14 C 3.351857 1.323429 2.077981 0.000000 15 H 4.250911 2.101443 2.427284 1.074111 0.000000 16 H 3.724583 2.096519 3.043529 1.070798 1.817254 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): 4.5607619 3.7768323 2.3644765 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2612224363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000052 0.000000 Rot= 1.000000 0.000000 -0.000197 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656931806 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0019 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=4700658. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 5.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 2.32D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032797915 -0.000375812 -0.006553510 2 1 0.001296181 0.000022438 -0.000592717 3 1 0.001765169 0.000193200 -0.000081341 4 6 0.003513853 0.000662502 -0.001810107 5 1 -0.000668265 -0.000395807 0.000275776 6 6 -0.023108163 -0.000121251 0.004037932 7 1 -0.003274727 -0.000176363 0.000787139 8 1 0.000064047 0.000191750 -0.000557066 9 6 -0.032797637 -0.000364009 0.006555456 10 1 -0.001297062 0.000022787 0.000592789 11 1 -0.001764732 0.000193785 0.000081099 12 6 -0.003509017 0.000662754 0.001806724 13 1 0.000668789 -0.000396044 -0.000276118 14 6 0.023103987 -0.000133733 -0.004036494 15 1 0.003273973 -0.000178063 -0.000786646 16 1 -0.000064312 0.000191864 0.000557085 ------------------------------------------------------------------- Cartesian Forces: Max 0.032797915 RMS 0.008422770 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 = 0.000008001 at pt 19 Maximum DWI gradient std dev = 0.003894935 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31987 NET REACTION COORDINATE UP TO THIS POINT = 2.22889 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820174 -1.227350 0.210597 2 1 0 -0.869152 -1.283409 1.290564 3 1 0 -1.270755 -2.116925 -0.210801 4 6 0 -1.427861 0.030859 -0.313321 5 1 0 -1.841489 -0.003117 -1.305871 6 6 0 -1.222486 1.197770 0.271779 7 1 0 -1.488394 2.127193 -0.196608 8 1 0 -0.832417 1.271168 1.266250 9 6 0 0.819610 -1.227684 -0.210643 10 1 0 0.868573 -1.283700 -1.290613 11 1 0 1.269809 -2.117474 0.210708 12 6 0 1.427839 0.030233 0.313345 13 1 0 1.841377 -0.003957 1.305926 14 6 0 1.223070 1.197250 -0.271754 15 1 0 1.489393 2.126540 0.196662 16 1 0 0.833087 1.270846 -1.266246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082530 0.000000 3 H 1.082563 1.763557 0.000000 4 C 1.492268 2.147535 2.155961 0.000000 5 H 2.200342 3.053861 2.448081 1.075824 0.000000 6 C 2.459025 2.705368 3.349987 1.321439 2.077083 7 H 3.444603 3.771916 4.249718 2.100453 2.427625 8 H 2.712406 2.554957 3.721961 2.094747 3.042669 9 C 1.693025 2.260231 2.271646 2.577906 3.127385 10 H 2.260238 3.111618 2.537121 2.820775 2.997426 11 H 2.271641 2.537107 2.575294 3.488175 4.055946 12 C 2.577913 2.820776 3.488184 2.923651 3.648490 13 H 3.127346 2.997366 4.055917 3.648437 4.514973 14 C 3.207210 3.601653 4.148088 2.896486 3.449898 15 H 4.072207 4.288019 5.078527 3.627993 4.229399 16 H 3.339958 3.994886 4.125179 2.749094 2.962753 6 7 8 9 10 6 C 0.000000 7 H 1.074207 0.000000 8 H 1.070753 1.817426 0.000000 9 C 3.207134 4.072134 3.339860 0.000000 10 H 3.601568 4.287929 3.994780 1.082530 0.000000 11 H 4.148025 5.078464 4.125097 1.082563 1.763558 12 C 2.896393 3.627907 2.748946 1.492267 2.147529 13 H 3.449763 4.229277 2.962548 2.200340 3.053867 14 C 2.505229 2.867487 2.568258 2.459028 2.705338 15 H 2.867498 3.003644 2.695641 3.444607 3.771888 16 H 2.568315 2.695687 3.031078 2.712403 2.554909 11 12 13 14 15 11 H 0.000000 12 C 2.155958 0.000000 13 H 2.448091 1.075825 0.000000 14 C 3.349978 1.321439 2.077084 0.000000 15 H 4.249714 2.100454 2.427627 1.074207 0.000000 16 H 3.721939 2.094745 3.042669 1.070755 1.817429 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): 4.5644962 3.7768240 2.3642813 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4647087431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 -0.000220 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.662205169 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 5.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 9.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 9.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025101408 0.000532513 -0.004880365 2 1 0.001157233 0.000100555 -0.000454982 3 1 0.001469538 0.000169915 -0.000041218 4 6 0.003117000 -0.000036918 -0.001569532 5 1 -0.000634303 -0.000480649 0.000288963 6 6 -0.021888475 -0.000259521 0.003728488 7 1 -0.003453932 -0.000312947 0.000820109 8 1 -0.000229525 0.000288914 -0.000464548 9 6 -0.025100667 0.000541539 0.004881825 10 1 -0.001157737 0.000100852 0.000455033 11 1 -0.001469254 0.000170414 0.000041099 12 6 -0.003113403 -0.000036717 0.001566799 13 1 0.000634727 -0.000480900 -0.000289279 14 6 0.021884817 -0.000271178 -0.003727265 15 1 0.003453325 -0.000314677 -0.000819761 16 1 0.000229247 0.000288805 0.000464635 ------------------------------------------------------------------- Cartesian Forces: Max 0.025101408 RMS 0.007002522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007205 at pt 28 Maximum DWI gradient std dev = 0.004679284 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31971 NET REACTION COORDINATE UP TO THIS POINT = 2.54860 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798449 -1.226463 0.206524 2 1 0 -0.856757 -1.281668 1.286529 3 1 0 -1.255501 -2.115221 -0.210919 4 6 0 -1.425104 0.030583 -0.314745 5 1 0 -1.849049 -0.009129 -1.302744 6 6 0 -1.244283 1.197357 0.275335 7 1 0 -1.530850 2.123604 -0.187375 8 1 0 -0.836415 1.274997 1.262323 9 6 0 0.797885 -1.226789 -0.206569 10 1 0 0.856174 -1.281955 -1.286577 11 1 0 1.254558 -2.115766 0.210825 12 6 0 1.425085 0.029957 0.314767 13 1 0 1.848942 -0.009972 1.302795 14 6 0 1.244863 1.196826 -0.275309 15 1 0 1.531842 2.122929 0.187432 16 1 0 0.837081 1.274672 -1.262318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082986 0.000000 3 H 1.083073 1.759591 0.000000 4 C 1.498193 2.146881 2.154999 0.000000 5 H 2.205346 3.050956 2.445405 1.075847 0.000000 6 C 2.465443 2.705227 3.348096 1.319945 2.076459 7 H 3.451742 3.771296 4.247824 2.099558 2.427725 8 H 2.715410 2.556860 3.720168 2.093386 3.042035 9 C 1.648917 2.229393 2.237348 2.556241 3.112966 10 H 2.229396 3.091118 2.512079 2.805609 2.989746 11 H 2.237345 2.512073 2.545243 3.473273 4.044896 12 C 2.556249 2.805617 3.473280 2.918880 3.652098 13 H 3.112930 2.989696 4.044869 3.652048 4.523712 14 C 3.206184 3.605423 4.150376 2.913830 3.475952 15 H 4.080325 4.301709 5.088211 3.656997 4.265762 16 H 3.329885 3.987554 4.120160 2.750116 2.977428 6 7 8 9 10 6 C 0.000000 7 H 1.074316 0.000000 8 H 1.070762 1.817691 0.000000 9 C 3.206114 4.080259 3.329792 0.000000 10 H 3.605340 4.301624 3.987449 1.082985 0.000000 11 H 4.150319 5.088155 4.120083 1.083073 1.759591 12 C 2.913744 3.656919 2.749976 1.498193 2.146876 13 H 3.475825 4.265648 2.977234 2.205344 3.050963 14 C 2.549325 2.927667 2.588849 2.465446 2.705199 15 H 2.927675 3.085542 2.735511 3.451745 3.771269 16 H 2.588905 2.735560 3.028927 2.715410 2.556814 11 12 13 14 15 11 H 0.000000 12 C 2.154996 0.000000 13 H 2.445415 1.075848 0.000000 14 C 3.348087 1.319944 2.076459 0.000000 15 H 4.247819 2.099558 2.427726 1.074316 0.000000 16 H 3.720149 2.093385 3.042035 1.070763 1.817694 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): 4.5706309 3.7647664 2.3603704 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5877874781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.666578789 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-02 5.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 9.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 2.84D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016617608 0.001177796 -0.002898696 2 1 0.000884615 0.000180566 -0.000276824 3 1 0.001030112 0.000146250 0.000039448 4 6 0.002179197 -0.000425155 -0.001242346 5 1 -0.000564228 -0.000514578 0.000275248 6 6 -0.020285325 -0.000451092 0.003245810 7 1 -0.003396195 -0.000465592 0.000792411 8 1 -0.000509696 0.000355131 -0.000361494 9 6 -0.016616519 0.001183590 0.002899718 10 1 -0.000884822 0.000180751 0.000276865 11 1 -0.001029940 0.000146593 -0.000039471 12 6 -0.002176572 -0.000425272 0.001240249 13 1 0.000564566 -0.000514831 -0.000275541 14 6 0.020282089 -0.000461743 -0.003244813 15 1 0.003395657 -0.000467251 -0.000792183 16 1 0.000509452 0.000354838 0.000361620 ------------------------------------------------------------------- Cartesian Forces: Max 0.020285325 RMS 0.005515469 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 = 0.000005415 at pt 28 Maximum DWI gradient std dev = 0.006281466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31934 NET REACTION COORDINATE UP TO THIS POINT = 2.86793 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781911 -1.224752 0.203974 2 1 0 -0.845918 -1.278337 1.284022 3 1 0 -1.243540 -2.113391 -0.209591 4 6 0 -1.423212 0.029852 -0.316079 5 1 0 -1.857266 -0.016643 -1.299396 6 6 0 -1.269146 1.196611 0.279122 7 1 0 -1.581221 2.117867 -0.177231 8 1 0 -0.845397 1.280352 1.258961 9 6 0 0.781349 -1.225072 -0.204018 10 1 0 0.845333 -1.278623 -1.284069 11 1 0 1.242600 -2.113931 0.209497 12 6 0 1.423196 0.029226 0.316098 13 1 0 1.857164 -0.017490 1.299443 14 6 0 1.269723 1.196066 -0.279095 15 1 0 1.582206 2.117168 0.177292 16 1 0 0.846060 1.280023 -1.258954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083269 0.000000 3 H 1.083428 1.756786 0.000000 4 C 1.501917 2.145915 2.153396 0.000000 5 H 2.208175 3.047744 2.441451 1.075861 0.000000 6 C 2.471040 2.704498 3.345983 1.318835 2.075955 7 H 3.457935 3.769633 4.244835 2.098583 2.427260 8 H 2.718929 2.558812 3.719228 2.092456 3.041589 9 C 1.615623 2.205697 2.211180 2.539190 3.102006 10 H 2.205697 3.074967 2.492937 2.792027 2.982762 11 H 2.211179 2.492936 2.521215 3.461010 4.035411 12 C 2.539199 2.792038 3.461017 2.915766 3.656960 13 H 3.101975 2.982721 4.035387 3.656914 4.533316 14 C 3.209815 3.611363 4.156179 2.934846 3.505672 15 H 4.093676 4.318575 5.102171 3.692268 4.308564 16 H 3.326310 3.984309 4.121025 2.757088 2.998491 6 7 8 9 10 6 C 0.000000 7 H 1.074413 0.000000 8 H 1.070822 1.818108 0.000000 9 C 3.209751 4.093617 3.326223 0.000000 10 H 3.611284 4.318495 3.984209 1.083269 0.000000 11 H 4.156128 5.102121 4.120954 1.083429 1.756787 12 C 2.934767 3.692197 2.756958 1.501916 2.145910 13 H 3.505554 4.308458 2.998311 2.208173 3.047752 14 C 2.599512 2.997994 2.616572 2.471044 2.704471 15 H 2.998000 3.183230 2.786310 3.457938 3.769609 16 H 2.616626 2.786359 3.033302 2.718930 2.558769 11 12 13 14 15 11 H 0.000000 12 C 2.153394 0.000000 13 H 2.441462 1.075861 0.000000 14 C 3.345974 1.318834 2.075955 0.000000 15 H 4.244829 2.098583 2.427260 1.074413 0.000000 16 H 3.719209 2.092455 3.041590 1.070823 1.818110 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): 4.5793136 3.7357267 2.3509843 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5564308274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670096030 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.07D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009186122 0.001479868 -0.001093765 2 1 0.000576625 0.000247091 -0.000105239 3 1 0.000574609 0.000119495 0.000138533 4 6 0.000751272 -0.000529514 -0.000866294 5 1 -0.000472841 -0.000490004 0.000228109 6 6 -0.018392180 -0.000602223 0.002629214 7 1 -0.003088136 -0.000593006 0.000702526 8 1 -0.000749988 0.000372897 -0.000247961 9 6 -0.009184843 0.001482750 0.001094418 10 1 -0.000576626 0.000247149 0.000105276 11 1 -0.000574510 0.000119666 -0.000138490 12 6 -0.000749372 -0.000530183 0.000864773 13 1 0.000473103 -0.000490245 -0.000228376 14 6 0.018389343 -0.000611722 -0.002628432 15 1 0.003087627 -0.000594489 -0.000702393 16 1 0.000749793 0.000372470 0.000248102 ------------------------------------------------------------------- Cartesian Forces: Max 0.018392180 RMS 0.004317043 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 = 0.000002755 at pt 33 Maximum DWI gradient std dev = 0.008036618 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 = 0.31888 NET REACTION COORDINATE UP TO THIS POINT = 3.18681 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771441 -1.222403 0.203257 2 1 0 -0.837709 -1.273263 1.283460 3 1 0 -1.236220 -2.111594 -0.206181 4 6 0 -1.423252 0.028844 -0.317163 5 1 0 -1.865640 -0.024973 -1.296387 6 6 0 -1.296448 1.195515 0.282845 7 1 0 -1.635850 2.110128 -0.167380 8 1 0 -0.860177 1.286722 1.256626 9 6 0 0.770882 -1.222720 -0.203300 10 1 0 0.837126 -1.273549 -1.283506 11 1 0 1.235281 -2.112133 0.206089 12 6 0 1.423238 0.028217 0.317180 13 1 0 1.865542 -0.025825 1.296430 14 6 0 1.297021 1.194957 -0.282817 15 1 0 1.636828 2.109402 0.167443 16 1 0 0.860836 1.286384 -1.256618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083428 0.000000 3 H 1.083661 1.755176 0.000000 4 C 1.503766 2.144840 2.151459 0.000000 5 H 2.209081 3.044746 2.436945 1.075864 0.000000 6 C 2.475539 2.703061 3.343613 1.318032 2.075462 7 H 3.462706 3.766869 4.240772 2.097468 2.426132 8 H 2.722713 2.560224 3.718839 2.091918 3.041279 9 C 1.595008 2.191021 2.195122 2.528557 3.095267 10 H 2.191020 3.065026 2.482279 2.781970 2.977255 11 H 2.195122 2.482281 2.505650 3.453313 4.028570 12 C 2.528566 2.781983 3.453320 2.916315 3.663761 13 H 3.095239 2.977220 4.028548 3.663719 4.543612 14 C 3.218451 3.619724 4.166109 2.959878 3.538075 15 H 4.111200 4.337194 5.119649 3.731977 4.354955 16 H 3.330101 3.986081 4.128840 2.771469 3.025708 6 7 8 9 10 6 C 0.000000 7 H 1.074436 0.000000 8 H 1.070935 1.818643 0.000000 9 C 3.218393 4.111146 3.330020 0.000000 10 H 3.619651 4.337121 3.985987 1.083428 0.000000 11 H 4.166063 5.119605 4.128775 1.083661 1.755176 12 C 2.959807 3.731912 2.771349 1.503766 2.144835 13 H 3.537967 4.354857 3.025542 2.209079 3.044754 14 C 2.654441 3.074507 2.651756 2.475541 2.703036 15 H 3.074511 3.289761 2.845726 3.462709 3.766847 16 H 2.651807 2.845775 3.046027 2.722714 2.560184 11 12 13 14 15 11 H 0.000000 12 C 2.151457 0.000000 13 H 2.436956 1.075864 0.000000 14 C 3.343603 1.318032 2.075462 0.000000 15 H 4.240766 2.097468 2.426132 1.074436 0.000000 16 H 3.718822 2.091917 3.041279 1.070936 1.818645 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): 4.5900126 3.6889064 2.3355443 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3256723645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000116 0.000000 Rot= 1.000000 0.000000 -0.000205 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672968824 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 4.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 3.20D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004470991 0.001517734 0.000078969 2 1 0.000351218 0.000284820 0.000008328 3 1 0.000259275 0.000091334 0.000220741 4 6 -0.000753505 -0.000493728 -0.000512444 5 1 -0.000386730 -0.000426744 0.000158487 6 6 -0.016387392 -0.000676343 0.001989534 7 1 -0.002623485 -0.000631675 0.000561882 8 1 -0.000906719 0.000339851 -0.000137820 9 6 -0.004469670 0.001518752 -0.000078577 10 1 -0.000351104 0.000284790 -0.000008296 11 1 -0.000259218 0.000091384 -0.000220664 12 6 0.000754882 -0.000494978 0.000511370 13 1 0.000386927 -0.000426964 -0.000158717 14 6 0.016384953 -0.000684662 -0.001988933 15 1 0.002623012 -0.000632923 -0.000561814 16 1 0.000906563 0.000339352 0.000137952 ------------------------------------------------------------------- Cartesian Forces: Max 0.016387392 RMS 0.003568007 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 = 0.000000540 at pt 23 Maximum DWI gradient std dev = 0.008904306 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 = 0.31904 NET REACTION COORDINATE UP TO THIS POINT = 3.50585 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765467 -1.219642 0.204003 2 1 0 -0.831579 -1.266776 1.284487 3 1 0 -1.232461 -2.110032 -0.200734 4 6 0 -1.425728 0.027686 -0.317899 5 1 0 -1.873721 -0.033393 -1.294156 6 6 0 -1.324891 1.194153 0.286180 7 1 0 -1.689913 2.101257 -0.159001 8 1 0 -0.880069 1.293221 1.255501 9 6 0 0.764910 -1.219959 -0.204046 10 1 0 0.830999 -1.267063 -1.284532 11 1 0 1.231523 -2.110571 0.200643 12 6 0 1.425716 0.027056 0.317914 13 1 0 1.873628 -0.034249 1.294195 14 6 0 1.325460 1.193580 -0.286150 15 1 0 1.690883 2.100505 0.159065 16 1 0 0.880725 1.292872 -1.255490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083530 0.000000 3 H 1.083831 1.754329 0.000000 4 C 1.504711 2.143895 2.149633 0.000000 5 H 2.209049 3.042482 2.432944 1.075874 0.000000 6 C 2.479136 2.701138 3.341148 1.317469 2.074980 7 H 3.466229 3.763514 4.236267 2.096363 2.424684 8 H 2.726401 2.560620 3.718458 2.091628 3.041052 9 C 1.583843 2.183277 2.186717 2.523584 3.091707 10 H 2.183275 3.060069 2.478524 2.775531 2.972801 11 H 2.186718 2.478527 2.496462 3.449929 4.023883 12 C 2.523593 2.775544 3.449935 2.921472 3.672698 13 H 3.091682 2.972770 4.023863 3.672660 4.554359 14 C 3.230460 3.629472 4.179008 2.988202 3.571596 15 H 4.130261 4.355223 5.138485 3.773240 4.401338 16 H 3.339581 3.991900 4.142201 2.792758 3.057360 6 7 8 9 10 6 C 0.000000 7 H 1.074367 0.000000 8 H 1.071104 1.819227 0.000000 9 C 3.230407 4.130213 3.339506 0.000000 10 H 3.629405 4.355157 3.991813 1.083530 0.000000 11 H 4.178968 5.138446 4.142142 1.083831 1.754329 12 C 2.988137 3.773182 2.792649 1.504711 2.143891 13 H 3.571497 4.401248 3.057207 2.209047 3.042489 14 C 2.711443 3.151589 2.692763 2.479139 2.701115 15 H 3.151591 3.395725 2.909239 3.466231 3.763494 16 H 2.692812 2.909288 3.066834 2.726402 2.560582 11 12 13 14 15 11 H 0.000000 12 C 2.149631 0.000000 13 H 2.432955 1.075875 0.000000 14 C 3.341138 1.317468 2.074980 0.000000 15 H 4.236261 2.096363 2.424684 1.074367 0.000000 16 H 3.718441 2.091627 3.041052 1.071105 1.819229 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): 4.6020708 3.6296987 2.3155844 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9331706312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000113 0.000000 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675407044 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.25D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002224668 0.001481759 0.000652227 2 1 0.000240245 0.000296323 0.000060833 3 1 0.000116421 0.000067415 0.000269105 4 6 -0.001854433 -0.000469153 -0.000243175 5 1 -0.000319793 -0.000362215 0.000095364 6 6 -0.014448709 -0.000711693 0.001441558 7 1 -0.002157886 -0.000578301 0.000406768 8 1 -0.000966092 0.000281109 -0.000056423 9 6 -0.002223381 0.001481923 -0.000651988 10 1 -0.000240080 0.000296262 -0.000060808 11 1 -0.000116388 0.000067411 -0.000269020 12 6 0.001855423 -0.000470790 0.000242400 13 1 0.000319933 -0.000362409 -0.000095547 14 6 0.014446638 -0.000718917 -0.001441096 15 1 0.002157472 -0.000579320 -0.000406733 16 1 0.000965962 0.000280598 0.000056534 ------------------------------------------------------------------- Cartesian Forces: Max 0.014448709 RMS 0.003090752 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 = 0.000000347 at pt 72 Maximum DWI gradient std dev = 0.008723852 at pt 47 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 = 0.31958 NET REACTION COORDINATE UP TO THIS POINT = 3.82542 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761817 -1.216515 0.205702 2 1 0 -0.826234 -1.259204 1.286553 3 1 0 -1.230288 -2.108759 -0.193603 4 6 0 -1.430338 0.026370 -0.318304 5 1 0 -1.881400 -0.041750 -1.292715 6 6 0 -1.353680 1.192578 0.288987 7 1 0 -1.741190 2.092002 -0.152508 8 1 0 -0.903720 1.299311 1.255359 9 6 0 0.761263 -1.216832 -0.205744 10 1 0 0.825659 -1.259493 -1.286598 11 1 0 1.229350 -2.109298 0.193514 12 6 0 1.430328 0.025736 0.318318 13 1 0 1.881309 -0.042610 1.292750 14 6 0 1.354245 1.191990 -0.288957 15 1 0 1.742152 2.091226 0.152572 16 1 0 0.904373 1.298950 -1.255346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083611 0.000000 3 H 1.083978 1.753814 0.000000 4 C 1.505412 2.143177 2.148102 0.000000 5 H 2.208798 3.041084 2.429922 1.075906 0.000000 6 C 2.482129 2.698995 3.338703 1.317088 2.074568 7 H 3.468972 3.760136 4.231914 2.095460 2.423350 8 H 2.729707 2.559879 3.717671 2.091440 3.040885 9 C 1.577676 2.179196 2.182191 2.522168 3.089658 10 H 2.179194 3.057754 2.478469 2.771381 2.968350 11 H 2.182191 2.478472 2.489916 3.449199 4.019999 12 C 2.522176 2.771394 3.449204 2.930647 3.683411 13 H 3.089635 2.968321 4.019982 3.683376 4.565371 14 C 3.243964 3.639378 4.193310 3.018846 3.605418 15 H 4.148956 4.371259 5.157045 3.814452 4.446186 16 H 3.352375 4.000051 4.158913 2.819288 3.091828 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.071322 1.819836 0.000000 9 C 3.243917 4.148913 3.352307 0.000000 10 H 3.639318 4.371200 3.999972 1.083610 0.000000 11 H 4.193273 5.157010 4.158860 1.083978 1.753815 12 C 3.018788 3.814400 2.819187 1.505412 2.143174 13 H 3.605328 4.446104 3.091689 2.208797 3.041091 14 C 2.768913 3.226508 2.737669 2.482131 2.698974 15 H 3.226508 3.496676 2.973870 3.468974 3.760118 16 H 2.737715 2.973917 3.094001 2.729708 2.559844 11 12 13 14 15 11 H 0.000000 12 C 2.148101 0.000000 13 H 2.429931 1.075906 0.000000 14 C 3.338694 1.317087 2.074568 0.000000 15 H 4.231907 2.095460 2.423351 1.074265 0.000000 16 H 3.717655 2.091440 3.040885 1.071323 1.819837 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): 4.6154662 3.5642445 2.2931420 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4496557492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000110 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724169. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677525021 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700510. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.26D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283482 0.001460165 0.000909682 2 1 0.000199149 0.000295702 0.000081198 3 1 0.000071531 0.000051848 0.000292827 4 6 -0.002425612 -0.000479782 -0.000065457 5 1 -0.000266321 -0.000313782 0.000054492 6 6 -0.012663328 -0.000737603 0.001009973 7 1 -0.001770043 -0.000495514 0.000274838 8 1 -0.000954884 0.000223831 -0.000011137 9 6 -0.001282260 0.001460027 -0.000909523 10 1 -0.000198968 0.000295645 -0.000081179 11 1 -0.000071510 0.000051831 -0.000292747 12 6 0.002426312 -0.000481565 0.000064876 13 1 0.000266413 -0.000313948 -0.000054632 14 6 0.012661574 -0.000743853 -0.001009620 15 1 0.001769692 -0.000496344 -0.000274816 16 1 0.000954773 0.000223342 0.000011226 ------------------------------------------------------------------- Cartesian Forces: Max 0.012663328 RMS 0.002719122 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 = 0.000000530 at pt 69 Maximum DWI gradient std dev = 0.007881131 at pt 47 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 = 0.31986 NET REACTION COORDINATE UP TO THIS POINT = 4.14529 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759187 -1.212978 0.208091 2 1 0 -0.820773 -1.250639 1.289366 3 1 0 -1.228520 -2.107697 -0.184988 4 6 0 -1.436460 0.024850 -0.318439 5 1 0 -1.888637 -0.050196 -1.291875 6 6 0 -1.382473 1.190791 0.291250 7 1 0 -1.789512 2.082631 -0.147821 8 1 0 -0.929976 1.304892 1.255865 9 6 0 0.758635 -1.213295 -0.208133 10 1 0 0.820202 -1.250929 -1.289410 11 1 0 1.227582 -2.108237 0.184901 12 6 0 1.436451 0.024213 0.318451 13 1 0 1.888548 -0.051061 1.291907 14 6 0 1.383034 1.190189 -0.291219 15 1 0 1.790466 2.081832 0.147887 16 1 0 0.930626 1.304517 -1.255850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083682 0.000000 3 H 1.084116 1.753433 0.000000 4 C 1.506038 2.142657 2.146813 0.000000 5 H 2.208533 3.040428 2.427811 1.075953 0.000000 6 C 2.484654 2.696724 3.336245 1.316834 2.074255 7 H 3.471207 3.756947 4.227877 2.094807 2.422320 8 H 2.732521 2.558083 3.716309 2.091283 3.040769 9 C 1.573857 2.176793 2.179283 2.522620 3.087935 10 H 2.176792 3.056614 2.480134 2.768198 2.963035 11 H 2.179284 2.480136 2.483799 3.449714 4.015871 12 C 2.522627 2.768209 3.449719 2.942659 3.695252 13 H 3.087914 2.963008 4.015854 3.695220 4.576358 14 C 3.257857 3.648651 4.208034 3.050950 3.639189 15 H 4.166549 4.384850 5.174673 3.855086 4.489349 16 H 3.366953 4.009283 4.177543 2.849453 3.128064 6 7 8 9 10 6 C 0.000000 7 H 1.074171 0.000000 8 H 1.071567 1.820444 0.000000 9 C 3.257815 4.166511 3.366892 0.000000 10 H 3.648598 4.384798 4.009211 1.083682 0.000000 11 H 4.208002 5.174643 4.177495 1.084116 1.753433 12 C 3.050898 3.855039 2.849361 1.506038 2.142654 13 H 3.639106 4.489275 3.127936 2.208531 3.040435 14 C 2.826181 3.298796 2.785074 2.484656 2.696706 15 H 3.298796 3.592170 3.038430 3.471209 3.756931 16 H 2.785118 3.038476 3.125788 2.732521 2.558051 11 12 13 14 15 11 H 0.000000 12 C 2.146812 0.000000 13 H 2.427820 1.075953 0.000000 14 C 3.336236 1.316834 2.074255 0.000000 15 H 4.227870 2.094807 2.422321 1.074171 0.000000 16 H 3.716294 2.091283 3.040769 1.071568 1.820445 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): 4.6304967 3.4965258 2.2696686 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9288318123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679379094 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 4.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 3.25D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881918 0.001439812 0.001040858 2 1 0.000186679 0.000292054 0.000088736 3 1 0.000060745 0.000044250 0.000305315 4 6 -0.002588530 -0.000495861 0.000044834 5 1 -0.000218450 -0.000278635 0.000031830 6 6 -0.011061370 -0.000753028 0.000676860 7 1 -0.001464863 -0.000422682 0.000176578 8 1 -0.000905542 0.000178431 0.000008783 9 6 -0.000880782 0.001439609 -0.001040740 10 1 -0.000186498 0.000292014 -0.000088723 11 1 -0.000060728 0.000044235 -0.000305244 12 6 0.002589018 -0.000497613 -0.000045282 13 1 0.000218505 -0.000278773 -0.000031936 14 6 0.011059884 -0.000758427 -0.000676593 15 1 0.001464566 -0.000423363 -0.000176563 16 1 0.000905448 0.000177978 -0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061370 RMS 0.002396268 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 = 0.000000553 at pt 69 Maximum DWI gradient std dev = 0.007090820 at pt 47 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 = 0.31997 NET REACTION COORDINATE UP TO THIS POINT = 4.46525 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756969 -1.209022 0.211097 2 1 0 -0.814733 -1.241032 1.292833 3 1 0 -1.226752 -2.106749 -0.174888 4 6 0 -1.443510 0.023112 -0.318356 5 1 0 -1.895301 -0.058871 -1.291473 6 6 0 -1.411130 1.188789 0.292994 7 1 0 -1.835353 2.073145 -0.144753 8 1 0 -0.958097 1.310057 1.256764 9 6 0 0.756421 -1.209339 -0.211139 10 1 0 0.814168 -1.241323 -1.292876 11 1 0 1.225814 -2.107289 0.174803 12 6 0 1.443502 0.022470 0.318367 13 1 0 1.895214 -0.059741 1.291502 14 6 0 1.411687 1.188173 -0.292962 15 1 0 1.836300 2.072325 0.144818 16 1 0 0.958745 1.309669 -1.256747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083749 0.000000 3 H 1.084249 1.753120 0.000000 4 C 1.506589 2.142277 2.145665 0.000000 5 H 2.208249 3.040357 2.426422 1.076008 0.000000 6 C 2.486791 2.694327 3.333689 1.316663 2.074033 7 H 3.473061 3.753942 4.224076 2.094353 2.421581 8 H 2.734891 2.555369 3.714347 2.091138 3.040695 9 C 1.571188 2.175192 2.177070 2.523911 3.085826 10 H 2.175190 3.056012 2.482783 2.765067 2.956251 11 H 2.177070 2.482786 2.477371 3.450667 4.010903 12 C 2.523916 2.765076 3.450671 2.956392 3.707534 13 H 3.085806 2.956225 4.010887 3.707504 4.586913 14 C 3.271649 3.656874 4.222773 3.083855 3.672643 15 H 4.182902 4.395935 5.191258 3.894991 4.530979 16 H 3.382609 4.018912 4.197467 2.882123 3.165389 6 7 8 9 10 6 C 0.000000 7 H 1.074091 0.000000 8 H 1.071819 1.821024 0.000000 9 C 3.271612 4.182869 3.382554 0.000000 10 H 3.656827 4.395890 4.018847 1.083749 0.000000 11 H 4.222745 5.191231 4.197424 1.084249 1.753120 12 C 3.083807 3.894950 2.882039 1.506589 2.142274 13 H 3.672568 4.530911 3.165271 2.208248 3.040363 14 C 2.882992 3.368739 2.834146 2.486792 2.694310 15 H 3.368738 3.683053 3.102600 3.473062 3.753929 16 H 2.834187 3.102645 3.161016 2.734891 2.555341 11 12 13 14 15 11 H 0.000000 12 C 2.145663 0.000000 13 H 2.426431 1.076008 0.000000 14 C 3.333680 1.316662 2.074034 0.000000 15 H 4.224069 2.094353 2.421582 1.074091 0.000000 16 H 3.714332 2.091137 3.040696 1.071820 1.821025 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): 4.6473227 3.4287434 2.2460082 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4013894506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000100 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681005656 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.23D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691083 0.001398308 0.001121028 2 1 0.000183640 0.000287361 0.000090336 3 1 0.000057533 0.000041962 0.000313046 4 6 -0.002503194 -0.000498113 0.000114428 5 1 -0.000172293 -0.000250387 0.000019417 6 6 -0.009645435 -0.000753400 0.000422183 7 1 -0.001223769 -0.000366424 0.000105849 8 1 -0.000840731 0.000144478 0.000015208 9 6 -0.000690050 0.001398130 -0.001120932 10 1 -0.000183466 0.000287343 -0.000090326 11 1 -0.000057517 0.000041952 -0.000312985 12 6 0.002503531 -0.000499731 -0.000114780 13 1 0.000172322 -0.000250499 -0.000019498 14 6 0.009644177 -0.000758058 -0.000421982 15 1 0.001223518 -0.000366989 -0.000105839 16 1 0.000840651 0.000144066 -0.000015153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009645435 RMS 0.002108317 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 = 0.000000527 at pt 68 Maximum DWI gradient std dev = 0.006674717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32000 NET REACTION COORDINATE UP TO THIS POINT = 4.78526 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754890 -1.204676 0.214722 2 1 0 -0.807883 -1.230320 1.296935 3 1 0 -1.224922 -2.105843 -0.163224 4 6 0 -1.451041 0.021167 -0.318089 5 1 0 -1.901172 -0.067827 -1.291425 6 6 0 -1.439596 1.186578 0.294257 7 1 0 -1.879175 2.063486 -0.143154 8 1 0 -0.987692 1.314931 1.257917 9 6 0 0.754344 -1.204994 -0.214764 10 1 0 0.807325 -1.230611 -1.296978 11 1 0 1.223985 -2.106383 0.163141 12 6 0 1.451034 0.020520 0.318099 13 1 0 1.901086 -0.068700 1.291450 14 6 0 1.440149 1.185949 -0.294225 15 1 0 1.880115 2.062646 0.143220 16 1 0 0.988337 1.314528 -1.257898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083813 0.000000 3 H 1.084378 1.752862 0.000000 4 C 1.507052 2.142002 2.144594 0.000000 5 H 2.207910 3.040769 2.425625 1.076067 0.000000 6 C 2.488623 2.691806 3.330977 1.316542 2.073879 7 H 3.474619 3.751090 4.220397 2.094032 2.421055 8 H 2.736946 2.551893 3.711821 2.091007 3.040659 9 C 1.569154 2.174035 2.175243 2.525445 3.082874 10 H 2.174034 3.055696 2.486253 2.761411 2.947550 11 H 2.175243 2.486255 2.470559 3.451640 4.004757 12 C 2.525449 2.761418 3.451642 2.970989 3.719631 13 H 3.082855 2.947525 4.004742 3.719604 4.596565 14 C 3.285165 3.663849 4.237412 3.117093 3.705507 15 H 4.198066 4.404545 5.206867 3.934088 4.571132 16 H 3.399094 4.028626 4.218503 2.916606 3.203325 6 7 8 9 10 6 C 0.000000 7 H 1.074023 0.000000 8 H 1.072068 1.821558 0.000000 9 C 3.285132 4.198037 3.399044 0.000000 10 H 3.663807 4.404505 4.028568 1.083813 0.000000 11 H 4.237387 5.206844 4.218464 1.084378 1.752863 12 C 3.117050 3.934051 2.916529 1.507052 2.142000 13 H 3.705438 4.571070 3.203217 2.207909 3.040775 14 C 2.939258 3.436685 2.884474 2.488624 2.691791 15 H 3.436682 3.770182 3.166377 3.474620 3.751078 16 H 2.884513 3.166421 3.199065 2.736946 2.551867 11 12 13 14 15 11 H 0.000000 12 C 2.144593 0.000000 13 H 2.425633 1.076067 0.000000 14 C 3.330969 1.316542 2.073879 0.000000 15 H 4.220391 2.094032 2.421055 1.074023 0.000000 16 H 3.711807 2.091007 3.040659 1.072069 1.821559 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): 4.6658976 3.3620856 2.2226209 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8829721268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000087 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682433457 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700350. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 3.20D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587511 0.001331635 0.001171488 2 1 0.000182622 0.000280842 0.000087676 3 1 0.000055121 0.000042869 0.000317130 4 6 -0.002289546 -0.000482634 0.000162049 5 1 -0.000127319 -0.000225018 0.000012342 6 6 -0.008403395 -0.000740424 0.000230324 7 1 -0.001028763 -0.000322531 0.000054342 8 1 -0.000772891 0.000118514 0.000015387 9 6 -0.000586589 0.001331513 -0.001171403 10 1 -0.000182459 0.000280843 -0.000087669 11 1 -0.000055104 0.000042865 -0.000317080 12 6 0.002289778 -0.000484069 -0.000162328 13 1 0.000127332 -0.000225105 -0.000012405 14 6 0.008402330 -0.000744440 -0.000230173 15 1 0.001028550 -0.000323003 -0.000054337 16 1 0.000772824 0.000118142 -0.000015342 ------------------------------------------------------------------- Cartesian Forces: Max 0.008403395 RMS 0.001851508 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 = 0.000000481 at pt 68 Maximum DWI gradient std dev = 0.006656487 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 = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 5.10527 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752813 -1.199990 0.218976 2 1 0 -0.800111 -1.218481 1.301660 3 1 0 -1.223060 -2.104929 -0.149939 4 6 0 -1.458735 0.019040 -0.317646 5 1 0 -1.906000 -0.077043 -1.291697 6 6 0 -1.467847 1.184170 0.295083 7 1 0 -1.921284 2.053615 -0.142932 8 1 0 -1.018578 1.319597 1.259273 9 6 0 0.752270 -1.200308 -0.219017 10 1 0 0.799559 -1.218772 -1.301701 11 1 0 1.222123 -2.105468 0.149858 12 6 0 1.458728 0.018388 0.317655 13 1 0 1.905915 -0.077919 1.291720 14 6 0 1.468397 1.183527 -0.295050 15 1 0 1.922216 2.052755 0.142998 16 1 0 1.019221 1.319179 -1.259253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.084502 1.752659 0.000000 4 C 1.507423 2.141821 2.143574 0.000000 5 H 2.207484 3.041607 2.425353 1.076129 0.000000 6 C 2.490238 2.689200 3.328083 1.316453 2.073766 7 H 3.475952 3.748397 4.216758 2.093794 2.420660 8 H 2.738826 2.547816 3.708783 2.090900 3.040653 9 C 1.567518 2.173172 2.173715 2.526872 3.078761 10 H 2.173171 3.055558 2.490545 2.756889 2.936614 11 H 2.173715 2.490547 2.463493 3.452404 3.997217 12 C 2.526875 2.756894 3.452406 2.985833 3.731021 13 H 3.078742 2.936589 3.997203 3.730996 4.604861 14 C 3.298355 3.669503 4.251933 3.150340 3.737499 15 H 4.212113 4.410731 5.221581 3.972282 4.609732 16 H 3.416354 4.038312 4.240626 2.952499 3.241513 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.072309 1.822042 0.000000 9 C 3.298326 4.212089 3.416309 0.000000 10 H 3.669467 4.410697 4.038259 1.083874 0.000000 11 H 4.251911 5.221561 4.240591 1.084503 1.752659 12 C 3.150301 3.972249 2.952429 1.507422 2.141819 13 H 3.737436 4.609676 3.241414 2.207483 3.041612 14 C 2.994960 3.502874 2.935895 2.490238 2.689188 15 H 3.502870 3.854121 3.229840 3.475953 3.748387 16 H 2.935932 3.229882 3.239691 2.738826 2.547793 11 12 13 14 15 11 H 0.000000 12 C 2.143573 0.000000 13 H 2.425361 1.076129 0.000000 14 C 3.328075 1.316453 2.073767 0.000000 15 H 4.216752 2.093794 2.420661 1.073963 0.000000 16 H 3.708770 2.090900 3.040653 1.072309 1.822043 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): 4.6860766 3.2972059 2.1997610 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3814254022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683686974 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.17D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523129 0.001246205 0.001195221 2 1 0.000180508 0.000271610 0.000081060 3 1 0.000052886 0.000045831 0.000316804 4 6 -0.002022726 -0.000451935 0.000197209 5 1 -0.000084908 -0.000200680 0.000008558 6 6 -0.007316960 -0.000719014 0.000089690 7 1 -0.000867704 -0.000286621 0.000016525 8 1 -0.000707418 0.000097374 0.000012656 9 6 -0.000522320 0.001246142 -0.001195143 10 1 -0.000180357 0.000271627 -0.000081055 11 1 -0.000052868 0.000045832 -0.000316763 12 6 0.002022886 -0.000453175 -0.000197434 13 1 0.000084913 -0.000200745 -0.000008608 14 6 0.007316058 -0.000722473 -0.000089578 15 1 0.000867523 -0.000287019 -0.000016524 16 1 0.000707360 0.000097041 -0.000012620 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316960 RMS 0.001623525 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 = 0.000000429 at pt 68 Maximum DWI gradient std dev = 0.007023285 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 = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 5.42529 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750666 -1.195009 0.223849 2 1 0 -0.791390 -1.205550 1.306963 3 1 0 -1.221190 -2.103964 -0.135056 4 6 0 -1.466371 0.016764 -0.317030 5 1 0 -1.909576 -0.086450 -1.292278 6 6 0 -1.495874 1.181570 0.295523 7 1 0 -1.961866 2.043513 -0.144003 8 1 0 -1.050668 1.324084 1.260830 9 6 0 0.750127 -1.195327 -0.223889 10 1 0 0.790846 -1.205840 -1.307005 11 1 0 1.220253 -2.104504 0.134977 12 6 0 1.466364 0.016108 0.317038 13 1 0 1.909490 -0.087329 1.292298 14 6 0 1.496420 1.180913 -0.295489 15 1 0 1.962792 2.042635 0.144070 16 1 0 1.051308 1.323651 -1.260807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083931 0.000000 3 H 1.084622 1.752511 0.000000 4 C 1.507706 2.141729 2.142595 0.000000 5 H 2.206947 3.042824 2.425572 1.076193 0.000000 6 C 2.491706 2.686568 3.324993 1.316383 2.073676 7 H 3.477118 3.745895 4.213105 2.093602 2.420333 8 H 2.740649 2.543305 3.705278 2.090821 3.040671 9 C 1.566157 2.172531 2.172464 2.527983 3.073285 10 H 2.172530 3.055536 2.495671 2.751333 2.923273 11 H 2.172464 2.495672 2.456331 3.452830 3.988160 12 C 2.527986 2.751337 3.452831 3.000496 3.741308 13 H 3.073267 2.923250 3.988147 3.741284 4.611431 14 C 3.311210 3.673845 4.266329 3.183369 3.768369 15 H 4.225110 4.414583 5.235449 4.009479 4.646646 16 H 3.434379 4.047942 4.263813 2.989545 3.279666 6 7 8 9 10 6 C 0.000000 7 H 1.073908 0.000000 8 H 1.072537 1.822475 0.000000 9 C 3.311185 4.225089 3.434339 0.000000 10 H 3.673813 4.414554 4.047895 1.083931 0.000000 11 H 4.266310 5.235432 4.263782 1.084622 1.752512 12 C 3.183334 4.009450 2.989480 1.507705 2.141727 13 H 3.768311 4.646595 3.279575 2.206946 3.042829 14 C 3.050102 3.567459 2.988358 2.491706 2.686557 15 H 3.567456 3.935216 3.293085 3.477118 3.745886 16 H 2.988392 3.293125 3.282827 2.740649 2.543285 11 12 13 14 15 11 H 0.000000 12 C 2.142594 0.000000 13 H 2.425579 1.076193 0.000000 14 C 3.324986 1.316383 2.073676 0.000000 15 H 4.213099 2.093602 2.420333 1.073908 0.000000 16 H 3.705266 2.090821 3.040671 1.072537 1.822476 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): 4.7077114 3.2344512 2.1775698 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9007045078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000047 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684787426 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 9.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476625 0.001149980 0.001190484 2 1 0.000175747 0.000259240 0.000070748 3 1 0.000051264 0.000050153 0.000311123 4 6 -0.001746667 -0.000409416 0.000223131 5 1 -0.000047060 -0.000176698 0.000007407 6 6 -0.006366900 -0.000693704 -0.000008385 7 1 -0.000733049 -0.000256143 -0.000010474 8 1 -0.000645786 0.000078932 0.000008263 9 6 -0.000475924 0.001149969 -0.001190409 10 1 -0.000175609 0.000259268 -0.000070744 11 1 -0.000051243 0.000050158 -0.000311088 12 6 0.001746779 -0.000410469 -0.000223314 13 1 0.000047061 -0.000176744 -0.000007446 14 6 0.006366133 -0.000696681 0.000008468 15 1 0.000732895 -0.000256479 0.000010471 16 1 0.000645734 0.000078634 -0.000008235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366900 RMS 0.001421796 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 = 0.000000377 at pt 69 Maximum DWI gradient std dev = 0.007803800 at pt 72 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 = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 5.74532 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748414 -1.189774 0.229291 2 1 0 -0.781774 -1.191614 1.312761 3 1 0 -1.219315 -2.102905 -0.118696 4 6 0 -1.473806 0.014379 -0.316240 5 1 0 -1.911777 -0.095945 -1.293148 6 6 0 -1.523674 1.178776 0.295639 7 1 0 -2.001067 2.033178 -0.146249 8 1 0 -1.083891 1.328369 1.262598 9 6 0 0.747878 -1.190092 -0.229332 10 1 0 0.781236 -1.191902 -1.312802 11 1 0 1.218379 -2.103444 0.118618 12 6 0 1.473800 0.013719 0.316247 13 1 0 1.911691 -0.096826 1.293166 14 6 0 1.524217 1.178106 -0.295605 15 1 0 2.001986 2.032282 0.146316 16 1 0 1.084530 1.327920 -1.262573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.084736 1.752417 0.000000 4 C 1.507906 2.141722 2.141654 0.000000 5 H 2.206285 3.044365 2.426259 1.076261 0.000000 6 C 2.493082 2.683971 3.321708 1.316322 2.073591 7 H 3.478159 3.743617 4.209404 2.093431 2.420023 8 H 2.742501 2.538523 3.701345 2.090773 3.040707 9 C 1.565000 2.172070 2.171478 2.528672 3.066370 10 H 2.172070 3.055582 2.501604 2.744716 2.907547 11 H 2.171478 2.501604 2.449218 3.452844 3.977563 12 C 2.528674 2.744718 3.452845 3.014701 3.750241 13 H 3.066354 2.907524 3.977550 3.750219 4.616051 14 C 3.323737 3.676957 4.280573 3.216027 3.797940 15 H 4.237125 4.416267 5.248503 4.045618 4.681767 16 H 3.453133 4.057522 4.287974 3.027543 3.317556 6 7 8 9 10 6 C 0.000000 7 H 1.073859 0.000000 8 H 1.072751 1.822860 0.000000 9 C 3.323715 4.237107 3.453097 0.000000 10 H 3.676929 4.416242 4.057480 1.083985 0.000000 11 H 4.280556 5.248488 4.287946 1.084736 1.752417 12 C 3.215997 4.045592 3.027485 1.507906 2.141720 13 H 3.797888 4.681720 3.317473 2.206284 3.044369 14 C 3.104708 3.630576 3.041843 2.493083 2.683961 15 H 3.630572 4.013730 3.356221 3.478159 3.743609 16 H 3.041874 3.356259 3.328444 2.742501 2.538506 11 12 13 14 15 11 H 0.000000 12 C 2.141653 0.000000 13 H 2.426265 1.076261 0.000000 14 C 3.321701 1.316322 2.073591 0.000000 15 H 4.209399 2.093431 2.420024 1.073859 0.000000 16 H 3.701333 2.090773 3.040707 1.072752 1.822860 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): 4.7306970 3.1739573 2.1561115 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4424897798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000023 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723909. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685753053 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700160. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437151 0.001049163 0.001155505 2 1 0.000167545 0.000243634 0.000057363 3 1 0.000050467 0.000055196 0.000299432 4 6 -0.001486085 -0.000357883 0.000240195 5 1 -0.000015508 -0.000152934 0.000008580 6 6 -0.005535116 -0.000667379 -0.000070731 7 1 -0.000619835 -0.000229807 -0.000028161 8 1 -0.000587714 0.000061986 0.000002724 9 6 -0.000436547 0.001049191 -0.001155433 10 1 -0.000167420 0.000243670 -0.000057360 11 1 -0.000050444 0.000055205 -0.000299403 12 6 0.001486167 -0.000358768 -0.000240346 13 1 0.000015509 -0.000152963 -0.000008610 14 6 0.005534460 -0.000669940 0.000070792 15 1 0.000619703 -0.000230091 0.000028156 16 1 0.000587666 0.000061720 -0.000002702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535116 RMS 0.001243384 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 = 0.000000329 at pt 69 Maximum DWI gradient std dev = 0.009042918 at pt 72 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 = 0.32003 NET REACTION COORDINATE UP TO THIS POINT = 6.06535 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746049 -1.184318 0.235213 2 1 0 -0.771394 -1.176813 1.318925 3 1 0 -1.217415 -2.101705 -0.101087 4 6 0 -1.480965 0.011931 -0.315287 5 1 0 -1.912595 -0.105402 -1.294275 6 6 0 -1.551262 1.175778 0.295511 7 1 0 -2.039043 2.022608 -0.149491 8 1 0 -1.118165 1.332388 1.264594 9 6 0 0.745515 -1.184636 -0.235253 10 1 0 0.770864 -1.177099 -1.318965 11 1 0 1.216479 -2.102243 0.101010 12 6 0 1.480959 0.011267 0.315293 13 1 0 1.912509 -0.106284 1.294291 14 6 0 1.551802 1.175095 -0.295477 15 1 0 2.039956 2.021693 0.149557 16 1 0 1.118801 1.331924 -1.264568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084034 0.000000 3 H 1.084842 1.752368 0.000000 4 C 1.508034 2.141788 2.140747 0.000000 5 H 2.205499 3.046158 2.427385 1.076331 0.000000 6 C 2.494405 2.681465 3.318228 1.316266 2.073500 7 H 3.479109 3.741587 4.205635 2.093265 2.419699 8 H 2.744431 2.533632 3.697016 2.090755 3.040752 9 C 1.564002 2.171761 2.170740 2.528912 3.058075 10 H 2.171761 3.055655 2.508262 2.737133 2.889653 11 H 2.170740 2.508262 2.442271 3.452426 3.965514 12 C 2.528913 2.737135 3.452426 3.028305 3.757730 13 H 3.058060 2.889632 3.965502 3.757710 4.618668 14 C 3.335953 3.678995 4.294621 3.248233 3.826136 15 H 4.248254 4.416056 5.260770 4.080700 4.715066 16 H 3.472532 4.067067 4.312934 3.066317 3.355019 6 7 8 9 10 6 C 0.000000 7 H 1.073815 0.000000 8 H 1.072950 1.823200 0.000000 9 C 3.335933 4.248238 3.472500 0.000000 10 H 3.678971 4.416035 4.067030 1.084034 0.000000 11 H 4.294606 5.260757 4.312909 1.084842 1.752369 12 C 3.248206 4.080677 3.066265 1.508033 2.141787 13 H 3.826088 4.715023 3.354943 2.205498 3.046162 14 C 3.158840 3.692391 3.096334 2.494405 2.681456 15 H 3.692387 4.089946 3.419383 3.479110 3.741580 16 H 3.096363 3.419418 3.376489 2.744431 2.533616 11 12 13 14 15 11 H 0.000000 12 C 2.140746 0.000000 13 H 2.427391 1.076331 0.000000 14 C 3.318221 1.316266 2.073501 0.000000 15 H 4.205630 2.093265 2.419700 1.073815 0.000000 16 H 3.697005 2.090754 3.040752 1.072950 1.823200 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): 4.7549883 3.1156909 2.1353840 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0067267591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686599231 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 8.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 3.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398584 0.000947861 0.001090359 2 1 0.000155647 0.000224900 0.000041976 3 1 0.000050321 0.000060212 0.000281495 4 6 -0.001253726 -0.000299548 0.000248173 5 1 0.000008803 -0.000129463 0.000011591 6 6 -0.004805083 -0.000641423 -0.000103154 7 1 -0.000524284 -0.000206821 -0.000037701 8 1 -0.000532486 0.000045945 -0.000003454 9 6 -0.000398064 0.000947917 -0.001090291 10 1 -0.000155535 0.000224939 -0.000041974 11 1 -0.000050296 0.000060223 -0.000281471 12 6 0.001253792 -0.000300287 -0.000248298 13 1 -0.000008801 -0.000129479 -0.000011614 14 6 0.004804517 -0.000643624 0.000103198 15 1 0.000524171 -0.000207062 0.000037695 16 1 0.000532441 0.000045709 0.000003469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805083 RMS 0.001085178 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 = 0.000000287 at pt 69 Maximum DWI gradient std dev = 0.010757123 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32004 NET REACTION COORDINATE UP TO THIS POINT = 6.38538 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743582 -1.178667 0.241484 2 1 0 -0.760456 -1.161337 1.325292 3 1 0 -1.215454 -2.100312 -0.082561 4 6 0 -1.487829 0.009475 -0.314190 5 1 0 -1.912123 -0.114675 -1.295621 6 6 0 -1.578672 1.172555 0.295236 7 1 0 -2.075980 2.011797 -0.153484 8 1 0 -1.153395 1.336041 1.266844 9 6 0 0.743052 -1.178984 -0.241523 10 1 0 0.759933 -1.161620 -1.325331 11 1 0 1.214518 -2.100850 0.082486 12 6 0 1.487822 0.008808 0.314196 13 1 0 1.912036 -0.115558 1.295634 14 6 0 1.579209 1.171860 -0.295201 15 1 0 2.076887 2.010866 0.153550 16 1 0 1.154028 1.335561 -1.266816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084078 0.000000 3 H 1.084941 1.752355 0.000000 4 C 1.508097 2.141909 2.139870 0.000000 5 H 2.204599 3.048117 2.428913 1.076403 0.000000 6 C 2.495698 2.679094 3.314561 1.316209 2.073396 7 H 3.479992 3.739808 4.201783 2.093094 2.419340 8 H 2.746464 2.528777 3.692325 2.090764 3.040801 9 C 1.563131 2.171580 2.170221 2.528744 3.048578 10 H 2.171580 3.055713 2.515507 2.728791 2.869993 11 H 2.170221 2.515507 2.435571 3.451594 3.952209 12 C 2.528745 2.728792 3.451595 3.041278 3.763826 13 H 3.048564 2.869973 3.952198 3.763808 4.619393 14 C 3.347890 3.680195 4.308418 3.279972 3.852974 15 H 4.258627 4.414336 5.272290 4.114796 4.746601 16 H 3.492454 4.076613 4.338448 3.105706 3.391946 6 7 8 9 10 6 C 0.000000 7 H 1.073775 0.000000 8 H 1.073132 1.823498 0.000000 9 C 3.347873 4.258613 3.492425 0.000000 10 H 3.680174 4.414318 4.076580 1.084078 0.000000 11 H 4.308405 5.272279 4.338425 1.084942 1.752355 12 C 3.279948 4.114776 3.105658 1.508097 2.141908 13 H 3.852931 4.746563 3.391878 2.204598 3.048121 14 C 3.212605 3.753130 3.151835 2.495698 2.679087 15 H 3.753126 4.164202 3.482748 3.479992 3.739802 16 H 3.151861 3.482780 3.426899 2.746464 2.528763 11 12 13 14 15 11 H 0.000000 12 C 2.139869 0.000000 13 H 2.428918 1.076403 0.000000 14 C 3.314555 1.316209 2.073397 0.000000 15 H 4.201778 2.093094 2.419341 1.073775 0.000000 16 H 3.692316 2.090763 3.040801 1.073132 1.823498 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): 4.7805983 3.0594786 2.1153258 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5918449999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687338673 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 8.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357678 0.000848503 0.000997561 2 1 0.000140265 0.000203400 0.000026012 3 1 0.000050327 0.000064393 0.000257612 4 6 -0.001054164 -0.000236330 0.000247124 5 1 0.000025763 -0.000106423 0.000015709 6 6 -0.004161802 -0.000616228 -0.000110941 7 1 -0.000443357 -0.000186504 -0.000040344 8 1 -0.000479402 0.000030593 -0.000009632 9 6 -0.000357231 0.000848572 -0.000997497 10 1 -0.000140166 0.000203438 -0.000026011 11 1 -0.000050299 0.000064407 -0.000257592 12 6 0.001054223 -0.000236948 -0.000247227 13 1 -0.000025758 -0.000106431 -0.000015725 14 6 0.004161306 -0.000618117 0.000110972 15 1 0.000443259 -0.000186709 0.000040337 16 1 0.000479359 0.000030384 0.000009642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161802 RMS 0.000944144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 69 Maximum DWI gradient std dev = 0.012908397 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32004 NET REACTION COORDINATE UP TO THIS POINT = 6.70543 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741050 -1.172842 0.247938 2 1 0 -0.749226 -1.145413 1.331676 3 1 0 -1.213391 -2.098679 -0.063534 4 6 0 -1.494419 0.007074 -0.312983 5 1 0 -1.910525 -0.123593 -1.297148 6 6 0 -1.605963 1.169078 0.294930 7 1 0 -2.112097 2.000743 -0.157928 8 1 0 -1.189488 1.339194 1.269391 9 6 0 0.740522 -1.173159 -0.247978 10 1 0 0.748711 -1.145693 -1.331714 11 1 0 1.212455 -2.099216 0.063460 12 6 0 1.494412 0.006403 0.312988 13 1 0 1.910438 -0.124477 1.297159 14 6 0 1.606497 1.168370 -0.294895 15 1 0 2.112998 1.999795 0.157993 16 1 0 1.190119 1.338698 -1.269361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084115 0.000000 3 H 1.085033 1.752362 0.000000 4 C 1.508111 2.142065 2.139018 0.000000 5 H 2.203607 3.050155 2.430794 1.076475 0.000000 6 C 2.496972 2.676885 3.310716 1.316151 2.073275 7 H 3.480824 3.738266 4.197837 2.092913 2.418938 8 H 2.748596 2.524080 3.687306 2.090797 3.040849 9 C 1.562366 2.171503 2.169881 2.528268 3.038157 10 H 2.171503 3.055726 2.523154 2.719985 2.849109 11 H 2.169881 2.523154 2.429168 3.450411 3.937936 12 C 2.528268 2.719986 3.450411 3.053678 3.768691 13 H 3.038144 2.849090 3.937926 3.768675 4.618461 14 C 3.359601 3.680864 4.321910 3.311286 3.878547 15 H 4.268407 4.411598 5.283126 4.148037 4.776500 16 H 3.512754 4.086228 4.364222 3.145572 3.428274 6 7 8 9 10 6 C 0.000000 7 H 1.073740 0.000000 8 H 1.073296 1.823758 0.000000 9 C 3.359586 4.268395 3.512728 0.000000 10 H 3.680846 4.411582 4.086199 1.084115 0.000000 11 H 4.321899 5.283117 4.364202 1.085033 1.752362 12 C 3.311264 4.148019 3.145530 1.508111 2.142064 13 H 3.878508 4.776465 3.428213 2.203607 3.050158 14 C 3.266160 3.813075 3.208380 2.496973 2.676879 15 H 3.813072 4.236889 3.546549 3.480824 3.738261 16 H 3.208404 3.546578 3.479625 2.748597 2.524069 11 12 13 14 15 11 H 0.000000 12 C 2.139017 0.000000 13 H 2.430799 1.076476 0.000000 14 C 3.310711 1.316151 2.073275 0.000000 15 H 4.197833 2.092913 2.418938 1.073740 0.000000 16 H 3.687297 2.090797 3.040849 1.073297 1.823758 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): 4.8075902 3.0050446 2.0958273 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1950370449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000029 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687981837 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.92D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313139 0.000752445 0.000882248 2 1 0.000122064 0.000179746 0.000011015 3 1 0.000049850 0.000066952 0.000228666 4 6 -0.000886389 -0.000169931 0.000237694 5 1 0.000036155 -0.000083957 0.000020055 6 6 -0.003591897 -0.000591775 -0.000099153 7 1 -0.000374365 -0.000168157 -0.000037569 8 1 -0.000428184 0.000015863 -0.000015100 9 6 -0.000312754 0.000752517 -0.000882190 10 1 -0.000121978 0.000179781 -0.000011014 11 1 -0.000049821 0.000066967 -0.000228649 12 6 0.000886449 -0.000170449 -0.000237777 13 1 -0.000036147 -0.000083958 -0.000020065 14 6 0.003591458 -0.000593392 0.000099174 15 1 0.000374279 -0.000168330 0.000037561 16 1 0.000428142 0.000015679 0.000015104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591897 RMS 0.000817613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000223 at pt 70 Maximum DWI gradient std dev = 0.015428900 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32005 NET REACTION COORDINATE UP TO THIS POINT = 7.02548 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738501 -1.166862 0.254391 2 1 0 -0.738018 -1.129301 1.337885 3 1 0 -1.211193 -2.096761 -0.044485 4 6 0 -1.500780 0.004800 -0.311710 5 1 0 -1.907980 -0.131956 -1.298847 6 6 0 -1.633213 1.165310 0.294733 7 1 0 -2.147615 1.989445 -0.162477 8 1 0 -1.226382 1.341672 1.272315 9 6 0 0.737977 -1.167178 -0.254430 10 1 0 0.737511 -1.129577 -1.337923 11 1 0 1.210258 -2.097297 0.044412 12 6 0 1.500774 0.004125 0.311714 13 1 0 1.907893 -0.132840 1.298855 14 6 0 1.633744 1.164590 -0.294698 15 1 0 2.148511 1.988480 0.162542 16 1 0 1.227011 1.341160 -1.272284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084146 0.000000 3 H 1.085116 1.752376 0.000000 4 C 1.508088 2.142231 2.138183 0.000000 5 H 2.202557 3.052190 2.432980 1.076547 0.000000 6 C 2.498232 2.674842 3.306701 1.316091 2.073136 7 H 3.481616 3.736927 4.193791 2.092721 2.418492 8 H 2.750807 2.519624 3.681985 2.090851 3.040893 9 C 1.561693 2.171511 2.169669 2.527617 3.027140 10 H 2.171511 3.055672 2.530983 2.711064 2.827612 11 H 2.169669 2.530982 2.423083 3.448965 3.923049 12 C 2.527617 2.711064 3.448966 3.065613 3.772535 13 H 3.027128 2.827596 3.923040 3.772521 4.616160 14 C 3.371159 3.681374 4.335053 3.342251 3.902967 15 H 4.277786 4.408406 5.293361 4.180577 4.804896 16 H 3.533290 4.096034 4.389946 3.185812 3.463949 6 7 8 9 10 6 C 0.000000 7 H 1.073708 0.000000 8 H 1.073444 1.823982 0.000000 9 C 3.371146 4.277776 3.533268 0.000000 10 H 3.681359 4.408392 4.096009 1.084145 0.000000 11 H 4.335043 5.293352 4.389928 1.085116 1.752376 12 C 3.342232 4.180561 3.185775 1.508088 2.142231 13 H 3.902933 4.804865 3.463895 2.202556 3.052192 14 C 3.319705 3.872538 3.266070 2.498232 2.674837 15 H 3.872534 4.308403 3.611075 3.481616 3.736923 16 H 3.266091 3.611101 3.534702 2.750807 2.519614 11 12 13 14 15 11 H 0.000000 12 C 2.138182 0.000000 13 H 2.432984 1.076547 0.000000 14 C 3.306696 1.316091 2.073136 0.000000 15 H 4.193787 2.092721 2.418492 1.073708 0.000000 16 H 3.681976 2.090850 3.040893 1.073444 1.823982 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): 4.8360589 2.9520636 2.0767539 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8127390596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000034 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688537488 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.01D-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= 1.27D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.85D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265333 0.000660378 0.000751647 2 1 0.000102069 0.000154789 -0.000001617 3 1 0.000048272 0.000067270 0.000196078 4 6 -0.000745664 -0.000101838 0.000221094 5 1 0.000041440 -0.000062167 0.000023881 6 6 -0.003083882 -0.000568065 -0.000072754 7 1 -0.000315026 -0.000151084 -0.000031014 8 1 -0.000378990 0.000001721 -0.000019334 9 6 -0.000265003 0.000660445 -0.000751595 10 1 -0.000101996 0.000154820 0.000001617 11 1 -0.000048242 0.000067285 -0.000196064 12 6 0.000745730 -0.000102276 -0.000221159 13 1 -0.000041429 -0.000062164 -0.000023886 14 6 0.003083491 -0.000569443 0.000072766 15 1 0.000314950 -0.000151230 0.000031007 16 1 0.000378948 0.000001560 0.000019334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083882 RMS 0.000703489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.018256662 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32005 NET REACTION COORDINATE UP TO THIS POINT = 7.34553 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736001 -1.160749 0.260642 2 1 0 -0.727171 -1.113278 1.343735 3 1 0 -1.208850 -2.094522 -0.025933 4 6 0 -1.506952 0.002739 -0.310431 5 1 0 -1.904614 -0.139511 -1.300750 6 6 0 -1.660507 1.161203 0.294810 7 1 0 -2.182731 1.977918 -0.166757 8 1 0 -1.264067 1.343248 1.275760 9 6 0 0.735480 -1.161065 -0.260680 10 1 0 0.726672 -1.113551 -1.343772 11 1 0 1.207916 -2.095057 0.025861 12 6 0 1.506946 0.002061 0.310434 13 1 0 1.904528 -0.140394 1.300756 14 6 0 1.661034 1.160471 -0.294775 15 1 0 2.183620 1.976938 0.166822 16 1 0 1.264693 1.342719 -1.275726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 H 1.085193 1.752383 0.000000 4 C 1.508043 2.142386 2.137360 0.000000 5 H 2.201483 3.054160 2.435429 1.076616 0.000000 6 C 2.499468 2.672943 3.302516 1.316030 2.072983 7 H 3.482374 3.735738 4.189635 2.092523 2.418014 8 H 2.753056 2.515432 3.676372 2.090922 3.040933 9 C 1.561100 2.171585 2.169532 2.526938 3.015860 10 H 2.171585 3.055545 2.538749 2.702401 2.806113 11 H 2.169531 2.538749 2.417321 3.447368 3.907928 12 C 2.526938 2.702401 3.447368 3.077183 3.775540 13 H 3.015850 2.806099 3.907920 3.775527 4.612743 14 C 3.382651 3.682143 4.347814 3.372940 3.926294 15 H 4.286965 4.405368 5.303093 4.212547 4.831851 16 H 3.553949 4.106218 4.415317 3.226354 3.498877 6 7 8 9 10 6 C 0.000000 7 H 1.073679 0.000000 8 H 1.073576 1.824172 0.000000 9 C 3.382639 4.286956 3.553930 0.000000 10 H 3.682129 4.405357 4.106196 1.084169 0.000000 11 H 4.347805 5.303085 4.415301 1.085193 1.752383 12 C 3.372923 4.212533 3.226321 1.508043 2.142386 13 H 3.926264 4.831824 3.498830 2.201482 3.054162 14 C 3.373462 3.931811 3.325087 2.499468 2.672939 15 H 3.931808 4.379075 3.676664 3.482374 3.735735 16 H 3.325105 3.676687 3.592313 2.753056 2.515424 11 12 13 14 15 11 H 0.000000 12 C 2.137359 0.000000 13 H 2.435433 1.076616 0.000000 14 C 3.302512 1.316030 2.072983 0.000000 15 H 4.189631 2.092523 2.418015 1.073679 0.000000 16 H 3.676364 2.090922 3.040933 1.073576 1.824172 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): 4.8661089 2.9002227 2.0579746 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4412943839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000030 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689013350 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.01D-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= 1.27D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215855 0.000572645 0.000614221 2 1 0.000081528 0.000129511 -0.000010851 3 1 0.000045138 0.000065003 0.000161642 4 6 -0.000625512 -0.000033309 0.000199068 5 1 0.000043479 -0.000041079 0.000026844 6 6 -0.002628495 -0.000545388 -0.000036689 7 1 -0.000263513 -0.000134637 -0.000022378 8 1 -0.000332372 -0.000011897 -0.000022206 9 6 -0.000215572 0.000572701 -0.000614175 10 1 -0.000081467 0.000129536 0.000010850 11 1 -0.000045109 0.000065018 -0.000161631 12 6 0.000625588 -0.000033681 -0.000199118 13 1 -0.000043464 -0.000041074 -0.000026844 14 6 0.002628142 -0.000546553 0.000036693 15 1 0.000263446 -0.000134759 0.000022371 16 1 0.000332330 -0.000012037 0.000022201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628495 RMS 0.000600370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 70 Maximum DWI gradient std dev = 0.021391533 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32004 NET REACTION COORDINATE UP TO THIS POINT = 7.66557 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733623 -1.154534 0.266489 2 1 0 -0.717043 -1.097646 1.349056 3 1 0 -1.206383 -2.091936 -0.008422 4 6 0 -1.512940 0.000996 -0.309218 5 1 0 -1.900433 -0.145932 -1.302952 6 6 0 -1.687919 1.156702 0.295353 7 1 0 -2.217566 1.966205 -0.170377 8 1 0 -1.302610 1.343624 1.279943 9 6 0 0.733105 -1.154850 -0.266527 10 1 0 0.716550 -1.097916 -1.349092 11 1 0 1.205449 -2.092470 0.008350 12 6 0 1.512934 0.000315 0.309221 13 1 0 1.900347 -0.146815 1.302956 14 6 0 1.688443 1.155957 -0.295317 15 1 0 2.218450 1.965208 0.170441 16 1 0 1.303233 1.343078 -1.279908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084188 0.000000 3 H 1.085264 1.752373 0.000000 4 C 1.507987 2.142508 2.136544 0.000000 5 H 2.200424 3.056030 2.438123 1.076683 0.000000 6 C 2.500665 2.671138 3.298151 1.315970 2.072823 7 H 3.483095 3.734626 4.185359 2.092324 2.417524 8 H 2.755291 2.511466 3.670451 2.091009 3.040973 9 C 1.560576 2.171707 2.169415 2.526366 3.004599 10 H 2.171707 3.055355 2.546202 2.694360 2.785140 11 H 2.169415 2.546202 2.411891 3.445736 3.892946 12 C 2.526366 2.694360 3.445736 3.088428 3.777773 13 H 3.004590 2.785127 3.892939 3.777762 4.608328 14 C 3.394172 3.683619 4.360176 3.403378 3.948452 15 H 4.296133 4.403104 5.312428 4.243993 4.857262 16 H 3.574660 4.117050 4.440064 3.267148 3.532868 6 7 8 9 10 6 C 0.000000 7 H 1.073651 0.000000 8 H 1.073695 1.824330 0.000000 9 C 3.394162 4.296125 3.574643 0.000000 10 H 3.683608 4.403095 4.117032 1.084188 0.000000 11 H 4.360168 5.312422 4.440051 1.085264 1.752373 12 C 3.403364 4.243981 3.267120 1.507987 2.142508 13 H 3.948426 4.857239 3.532827 2.200424 3.056032 14 C 3.427639 3.991118 3.385714 2.500665 2.671134 15 H 3.991115 4.449089 3.743691 3.483095 3.734624 16 H 3.385730 3.743711 3.652842 2.755291 2.511460 11 12 13 14 15 11 H 0.000000 12 C 2.136544 0.000000 13 H 2.438127 1.076683 0.000000 14 C 3.298147 1.315970 2.072823 0.000000 15 H 4.185355 2.092324 2.417524 1.073651 0.000000 16 H 3.670445 2.091009 3.040973 1.073695 1.824330 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): 4.8978229 2.8492866 2.0393946 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0776940935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 0.000018 0.000000 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689416704 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.69D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167112 0.000489509 0.000478475 2 1 0.000061726 0.000104867 -0.000016139 3 1 0.000040236 0.000060078 0.000127238 4 6 -0.000519662 0.000034903 0.000173928 5 1 0.000044145 -0.000020665 0.000029222 6 6 -0.002218941 -0.000524497 0.000004176 7 1 -0.000218509 -0.000118336 -0.000013237 8 1 -0.000289166 -0.000025144 -0.000024288 9 6 -0.000166872 0.000489550 -0.000478436 10 1 -0.000061677 0.000104885 0.000016138 11 1 -0.000040209 0.000060092 -0.000127229 12 6 0.000519750 0.000034589 -0.000173963 13 1 -0.000044126 -0.000020659 -0.000029217 14 6 0.002218620 -0.000525472 -0.000004178 15 1 0.000218450 -0.000118437 0.000013231 16 1 0.000289123 -0.000025264 0.000024279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218941 RMS 0.000507571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000177 at pt 35 Maximum DWI gradient std dev = 0.025000865 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 7.98560 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731448 -1.148268 0.271728 2 1 0 -0.707993 -1.082738 1.353695 3 1 0 -1.203856 -2.088987 0.007482 4 6 0 -1.518688 -0.000297 -0.308155 5 1 0 -1.895257 -0.150794 -1.305619 6 6 0 -1.715497 1.151740 0.296581 7 1 0 -2.252132 1.954387 -0.172937 8 1 0 -1.342161 1.342416 1.285176 9 6 0 0.730933 -1.148583 -0.271766 10 1 0 0.707508 -1.083005 -1.353730 11 1 0 1.202924 -2.089520 -0.007553 12 6 0 1.518682 -0.000982 0.308157 13 1 0 1.895171 -0.151676 1.305621 14 6 0 1.716018 1.150983 -0.296546 15 1 0 2.253010 1.953375 0.173001 16 1 0 1.342779 1.341853 -1.285140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084204 0.000000 3 H 1.085333 1.752343 0.000000 4 C 1.507928 2.142580 2.135736 0.000000 5 H 2.199415 3.057787 2.441077 1.076748 0.000000 6 C 2.501801 2.669353 3.293579 1.315914 2.072668 7 H 3.483773 3.733510 4.180945 2.092131 2.417047 8 H 2.757454 2.507635 3.664172 2.091111 3.041021 9 C 1.560110 2.171858 2.169274 2.526000 2.993544 10 H 2.171858 3.055126 2.553079 2.687272 2.765088 11 H 2.169274 2.553079 2.406827 3.444181 3.878448 12 C 2.526000 2.687272 3.444181 3.099267 3.779113 13 H 2.993536 2.765078 3.878442 3.779104 4.602816 14 C 3.405815 3.686277 4.372128 3.433497 3.969151 15 H 4.305452 4.402222 5.321466 4.274815 4.880774 16 H 3.595408 4.128893 4.463954 3.308151 3.565571 6 7 8 9 10 6 C 0.000000 7 H 1.073623 0.000000 8 H 1.073805 1.824459 0.000000 9 C 3.405807 4.305446 3.595394 0.000000 10 H 3.686267 4.402214 4.128878 1.084203 0.000000 11 H 4.372122 5.321461 4.463943 1.085333 1.752343 12 C 3.433485 4.274805 3.308127 1.507928 2.142580 13 H 3.969129 4.880754 3.565536 2.199414 3.057788 14 C 3.482398 4.050550 3.448325 2.501801 2.669351 15 H 4.050548 4.518404 3.812539 3.483773 3.733508 16 H 3.448339 3.812555 3.716911 2.757454 2.507631 11 12 13 14 15 11 H 0.000000 12 C 2.135736 0.000000 13 H 2.441081 1.076748 0.000000 14 C 3.293576 1.315914 2.072668 0.000000 15 H 4.180942 2.092131 2.417047 1.073623 0.000000 16 H 3.664166 2.091110 3.041021 1.073805 1.824459 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): 4.9312246 2.7991553 2.0209840 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7202708319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689754863 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699518. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 7.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121679 0.000411335 0.000351859 2 1 0.000043787 0.000081684 -0.000017460 3 1 0.000033650 0.000052697 0.000094584 4 6 -0.000423824 0.000102428 0.000148289 5 1 0.000045014 -0.000000760 0.000032122 6 6 -0.001850901 -0.000506680 0.000045217 7 1 -0.000179287 -0.000101817 -0.000004953 8 1 -0.000250310 -0.000038289 -0.000026948 9 6 -0.000121478 0.000411363 -0.000351827 10 1 -0.000043749 0.000081696 0.000017459 11 1 -0.000033627 0.000052708 -0.000094577 12 6 0.000423926 0.000102165 -0.000148312 13 1 -0.000044991 -0.000000753 -0.000032113 14 6 0.001850608 -0.000507484 -0.000045224 15 1 0.000179237 -0.000101899 0.000004947 16 1 0.000250267 -0.000038392 0.000026935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850901 RMS 0.000425076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 39 Maximum DWI gradient std dev = 0.029601524 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31999 NET REACTION COORDINATE UP TO THIS POINT = 8.30559 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729557 -1.142027 0.276156 2 1 0 -0.700389 -1.068940 1.357514 3 1 0 -1.201383 -2.085672 0.021181 4 6 0 -1.524053 -0.000978 -0.307334 5 1 0 -1.888693 -0.153549 -1.308977 6 6 0 -1.743235 1.146248 0.298743 7 1 0 -2.286288 1.942600 -0.174039 8 1 0 -1.382941 1.339147 1.291848 9 6 0 0.729045 -1.142342 -0.276193 10 1 0 0.699909 -1.069204 -1.357549 11 1 0 1.200452 -2.086204 -0.021250 12 6 0 1.524048 -0.001666 0.307336 13 1 0 1.888609 -0.154429 1.308978 14 6 0 1.743753 1.145478 -0.298707 15 1 0 2.287160 1.941572 0.174102 16 1 0 1.383555 1.338566 -1.291811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084218 0.000000 3 H 1.085401 1.752292 0.000000 4 C 1.507872 2.142588 2.134944 0.000000 5 H 2.198483 3.059442 2.444343 1.076814 0.000000 6 C 2.502850 2.667505 3.288761 1.315864 2.072532 7 H 3.484395 3.732305 4.176374 2.091953 2.416610 8 H 2.759487 2.503811 3.657450 2.091227 3.041088 9 C 1.559683 2.172019 2.169068 2.525893 2.982768 10 H 2.172020 3.054899 2.559104 2.681430 2.746206 11 H 2.169068 2.559104 2.402209 3.442810 3.864739 12 C 2.525893 2.681430 3.442810 3.109460 3.779198 13 H 2.982762 2.746197 3.864735 3.779190 4.595835 14 C 3.417662 3.690602 4.383661 3.463090 3.987829 15 H 4.315041 4.403305 5.330291 4.304721 4.901714 16 H 3.616228 4.142201 4.486787 3.349293 3.596430 6 7 8 9 10 6 C 0.000000 7 H 1.073594 0.000000 8 H 1.073909 1.824559 0.000000 9 C 3.417655 4.315036 3.616217 0.000000 10 H 3.690594 4.403298 4.142189 1.084218 0.000000 11 H 4.383655 5.330287 4.486778 1.085401 1.752292 12 C 3.463080 4.304713 3.349273 1.507871 2.142588 13 H 3.987810 4.901697 3.596401 2.198483 3.059443 14 C 3.537801 4.110009 3.513344 2.502850 2.667503 15 H 4.110007 4.586679 3.883544 3.484395 3.732304 16 H 3.513355 3.883557 3.785340 2.759487 2.503807 11 12 13 14 15 11 H 0.000000 12 C 2.134943 0.000000 13 H 2.444346 1.076814 0.000000 14 C 3.288758 1.315864 2.072532 0.000000 15 H 4.176372 2.091953 2.416610 1.073594 0.000000 16 H 3.657445 2.091227 3.041088 1.073909 1.824559 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): 4.9662314 2.7499131 2.0028014 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3692430415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000029 0.000000 Rot= 1.000000 0.000000 0.000116 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690035507 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081817 0.000338764 0.000239892 2 1 0.000028515 0.000060601 -0.000015329 3 1 0.000025768 0.000043302 0.000065038 4 6 -0.000336816 0.000169296 0.000124757 5 1 0.000047147 0.000018895 0.000037643 6 6 -0.001522316 -0.000493685 0.000082380 7 1 -0.000145641 -0.000084924 0.000001548 8 1 -0.000216723 -0.000051756 -0.000032593 9 6 -0.000081651 0.000338778 -0.000239866 10 1 -0.000028487 0.000060608 0.000015328 11 1 -0.000025749 0.000043310 -0.000065032 12 6 0.000336933 0.000169079 -0.000124769 13 1 -0.000047119 0.000018904 -0.000037630 14 6 0.001522045 -0.000494337 -0.000082391 15 1 0.000145599 -0.000084991 -0.000001553 16 1 0.000216677 -0.000051844 0.000032577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522316 RMS 0.000353503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000176 at pt 47 Maximum DWI gradient std dev = 0.036461934 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31993 NET REACTION COORDINATE UP TO THIS POINT = 8.62552 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728036 -1.135929 0.279568 2 1 0 -0.694593 -1.056709 1.360389 3 1 0 -1.199121 -2.082004 0.032038 4 6 0 -1.528810 -0.000853 -0.306844 5 1 0 -1.880167 -0.153533 -1.313280 6 6 0 -1.771038 1.140161 0.302088 7 1 0 -2.319714 1.931046 -0.173302 8 1 0 -1.425176 1.333264 1.300386 9 6 0 0.727527 -1.136243 -0.279605 10 1 0 0.694119 -1.056972 -1.360423 11 1 0 1.198192 -2.082536 -0.032107 12 6 0 1.528806 -0.001544 0.306846 13 1 0 1.880087 -0.154410 1.313280 14 6 0 1.771552 1.139379 -0.302053 15 1 0 2.320580 1.930003 0.173364 16 1 0 1.425784 1.332665 -1.300347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084236 0.000000 3 H 1.085472 1.752226 0.000000 4 C 1.507818 2.142526 2.134180 0.000000 5 H 2.197652 3.061016 2.448000 1.076883 0.000000 6 C 2.503786 2.665515 3.283650 1.315822 2.072430 7 H 3.484948 3.730939 4.171625 2.091793 2.416241 8 H 2.761337 2.499864 3.650186 2.091362 3.041189 9 C 1.559274 2.172171 2.168769 2.526046 2.972250 10 H 2.172172 3.054724 2.563981 2.677093 2.728621 11 H 2.168769 2.563981 2.398171 3.441717 3.852110 12 C 2.526046 2.677093 3.441717 3.118594 3.777433 13 H 2.972245 2.728614 3.852106 3.777427 4.586755 14 C 3.429759 3.697077 4.394749 3.491782 4.003655 15 H 4.324960 4.406897 5.338958 4.333199 4.919096 16 H 3.637173 4.157478 4.508364 3.390420 3.624674 6 7 8 9 10 6 C 0.000000 7 H 1.073564 0.000000 8 H 1.074014 1.824636 0.000000 9 C 3.429753 4.324955 3.637164 0.000000 10 H 3.697071 4.406892 4.157468 1.084236 0.000000 11 H 4.394745 5.338954 4.508356 1.085472 1.752226 12 C 3.491773 4.333192 3.390404 1.507818 2.142525 13 H 4.003640 4.919083 3.624651 2.197652 3.061017 14 C 3.593735 4.169145 3.581126 2.503786 2.665514 15 H 4.169144 4.653226 3.956888 3.484949 3.730938 16 H 3.581135 3.956899 3.858987 2.761338 2.499861 11 12 13 14 15 11 H 0.000000 12 C 2.134179 0.000000 13 H 2.448002 1.076883 0.000000 14 C 3.283648 1.315822 2.072430 0.000000 15 H 4.171623 2.091793 2.416241 1.073564 0.000000 16 H 3.650182 2.091362 3.041189 1.074014 1.824636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0026039 2.7018643 1.9850050 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0270120332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000063 0.000000 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690266860 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699354. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049049 0.000272706 0.000145917 2 1 0.000016295 0.000042110 -0.000010874 3 1 0.000017339 0.000032709 0.000039577 4 6 -0.000260601 0.000235272 0.000105385 5 1 0.000051121 0.000038578 0.000048842 6 6 -0.001232938 -0.000487141 0.000112608 7 1 -0.000117618 -0.000067783 0.000005939 8 1 -0.000189222 -0.000066050 -0.000044556 9 6 -0.000048915 0.000272709 -0.000145896 10 1 -0.000016275 0.000042113 0.000010873 11 1 -0.000017325 0.000032714 -0.000039573 12 6 0.000260735 0.000235095 -0.000105389 13 1 -0.000051087 0.000038590 -0.000048824 14 6 0.001232685 -0.000487661 -0.000112622 15 1 0.000117585 -0.000067837 -0.000005943 16 1 0.000189174 -0.000066125 0.000044536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232938 RMS 0.000294015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 61 Maximum DWI gradient std dev = 0.048121820 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31985 NET REACTION COORDINATE UP TO THIS POINT = 8.94537 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726961 -1.130126 0.281776 2 1 0 -0.690939 -1.046559 1.362211 3 1 0 -1.197259 -2.078020 0.039421 4 6 0 -1.532673 0.000281 -0.306756 5 1 0 -1.869043 -0.150046 -1.318732 6 6 0 -1.798687 1.133441 0.306828 7 1 0 -2.351915 1.919988 -0.170410 8 1 0 -1.468968 1.324220 1.311135 9 6 0 0.726455 -1.130440 -0.281812 10 1 0 0.690470 -1.046822 -1.362245 11 1 0 1.196331 -2.078551 -0.039488 12 6 0 1.532670 -0.000412 0.306757 13 1 0 1.868967 -0.150920 1.318731 14 6 0 1.799197 1.132646 -0.306793 15 1 0 2.352776 1.918931 0.170472 16 1 0 1.469570 1.323602 -1.311096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084261 0.000000 3 H 1.085550 1.752155 0.000000 4 C 1.507767 2.142392 2.133465 0.000000 5 H 2.196938 3.062536 2.452133 1.076958 0.000000 6 C 2.504588 2.663333 3.278216 1.315790 2.072375 7 H 3.485419 3.729367 4.166692 2.091656 2.415957 8 H 2.762964 2.495703 3.642296 2.091518 3.041336 9 C 1.558861 2.172292 2.168357 2.526423 2.961923 10 H 2.172292 3.054661 2.567403 2.674480 2.712417 11 H 2.168357 2.567402 2.394890 3.440994 3.840848 12 C 2.526423 2.674480 3.440994 3.126137 3.773097 13 H 2.961919 2.712412 3.840845 3.773093 4.574815 14 C 3.442096 3.706115 4.405337 3.519036 4.015633 15 H 4.335195 4.413453 5.347479 4.359550 4.931749 16 H 3.658247 4.175169 4.528455 3.431230 3.649389 6 7 8 9 10 6 C 0.000000 7 H 1.073533 0.000000 8 H 1.074125 1.824695 0.000000 9 C 3.442092 4.335192 3.658240 0.000000 10 H 3.706110 4.413450 4.175161 1.084261 0.000000 11 H 4.405334 5.347477 4.528449 1.085550 1.752155 12 C 3.519029 4.359545 3.431218 1.507767 2.142392 13 H 4.015622 4.931739 3.649371 2.196938 3.062536 14 C 3.649836 4.227321 3.651753 2.504588 2.663332 15 H 4.227320 4.717024 4.032434 3.485419 3.729366 16 H 3.651759 4.032442 3.938414 2.762964 2.495701 11 12 13 14 15 11 H 0.000000 12 C 2.133465 0.000000 13 H 2.452134 1.076958 0.000000 14 C 3.278214 1.315790 2.072375 0.000000 15 H 4.166691 2.091656 2.415957 1.073533 0.000000 16 H 3.642292 2.091518 3.041336 1.074125 1.824695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0399104 2.6555361 1.9678457 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6980691742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000102 0.000000 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690457648 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023957 0.000214097 0.000071354 2 1 0.000007056 0.000026616 -0.000006017 3 1 0.000009519 0.000022332 0.000018917 4 6 -0.000198895 0.000298936 0.000091129 5 1 0.000057072 0.000058270 0.000069156 6 6 -0.000983739 -0.000487498 0.000134309 7 1 -0.000095148 -0.000051015 0.000008699 8 1 -0.000168333 -0.000081416 -0.000066442 9 6 -0.000023853 0.000214092 -0.000071338 10 1 -0.000007044 0.000026616 0.000006016 11 1 -0.000009509 0.000022335 -0.000018914 12 6 0.000199047 0.000298793 -0.000091125 13 1 -0.000057032 0.000058286 -0.000069136 14 6 0.000983498 -0.000487904 -0.000134325 15 1 0.000095123 -0.000051058 -0.000008701 16 1 0.000168280 -0.000081482 0.000066419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983739 RMS 0.000248025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000183 at pt 79 Maximum DWI gradient std dev = 0.068511043 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31976 NET REACTION COORDINATE UP TO THIS POINT = 9.26514 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726385 -1.124785 0.282651 2 1 0 -0.689645 -1.038958 1.362921 3 1 0 -1.195968 -2.073781 0.042846 4 6 0 -1.535377 0.002582 -0.307092 5 1 0 -1.854847 -0.142540 -1.325373 6 6 0 -1.825849 1.126102 0.313047 7 1 0 -2.382308 1.909707 -0.165207 8 1 0 -1.514163 1.311635 1.324198 9 6 0 0.725881 -1.125099 -0.282687 10 1 0 0.689180 -1.039221 -1.362954 11 1 0 1.195041 -2.074313 -0.042913 12 6 0 1.535376 0.001888 0.307093 13 1 0 1.854776 -0.143408 1.325370 14 6 0 1.826354 1.125295 -0.313011 15 1 0 2.383163 1.908636 0.165268 16 1 0 1.514756 1.310998 -1.324158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084297 0.000000 3 H 1.085637 1.752090 0.000000 4 C 1.507721 2.142198 2.132825 0.000000 5 H 2.196354 3.064014 2.456794 1.077041 0.000000 6 C 2.505242 2.660955 3.272463 1.315767 2.072369 7 H 3.485800 3.727587 4.161595 2.091542 2.415765 8 H 2.764336 2.491308 3.633752 2.091692 3.041531 9 C 1.558424 2.172363 2.167827 2.526965 2.951741 10 H 2.172363 3.054759 2.569119 2.673734 2.697688 11 H 2.167826 2.569119 2.392546 3.440707 3.831222 12 C 2.526965 2.673734 3.440707 3.131573 3.765556 13 H 2.951738 2.697684 3.831220 3.765553 4.559358 14 C 3.454584 3.717929 4.415332 3.544257 4.022875 15 H 4.345655 4.423216 5.355821 4.383050 4.938630 16 H 3.679346 4.195483 4.546807 3.471266 3.669741 6 7 8 9 10 6 C 0.000000 7 H 1.073504 0.000000 8 H 1.074243 1.824744 0.000000 9 C 3.454581 4.345652 3.679341 0.000000 10 H 3.717926 4.423213 4.195477 1.084297 0.000000 11 H 4.415330 5.355819 4.546803 1.085637 1.752090 12 C 3.544253 4.383046 3.471257 1.507721 2.142198 13 H 4.022867 4.938622 3.669728 2.196354 3.064014 14 C 3.705474 4.283689 3.724813 2.505242 2.660954 15 H 4.283688 4.776917 4.109584 3.485800 3.727587 16 H 3.724818 4.109590 4.023449 2.764337 2.491307 11 12 13 14 15 11 H 0.000000 12 C 2.132825 0.000000 13 H 2.456795 1.077041 0.000000 14 C 3.272461 1.315767 2.072368 0.000000 15 H 4.161593 2.091542 2.415765 1.073504 0.000000 16 H 3.633750 2.091692 3.041531 1.074243 1.824744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0775763 2.6115889 1.9516156 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3881177562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000144 0.000000 Rot= 1.000000 0.000000 0.000206 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723138. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690616716 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699132. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 5.01D-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= 1.24D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006062 0.000163580 0.000016111 2 1 0.000000323 0.000014434 -0.000003305 3 1 0.000003773 0.000014245 0.000003558 4 6 -0.000154555 0.000356475 0.000081636 5 1 0.000064595 0.000077165 0.000100415 6 6 -0.000776053 -0.000492549 0.000147575 7 1 -0.000077572 -0.000035855 0.000010983 8 1 -0.000153841 -0.000097237 -0.000099959 9 6 -0.000005982 0.000163570 -0.000016101 10 1 -0.000000316 0.000014432 0.000003305 11 1 -0.000003767 0.000014245 -0.000003557 12 6 0.000154724 0.000356360 -0.000081627 13 1 -0.000064549 0.000077187 -0.000100392 14 6 0.000775820 -0.000492863 -0.000147592 15 1 0.000077554 -0.000035890 -0.000010985 16 1 0.000153785 -0.000097299 0.000099934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776053 RMS 0.000216263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 95 Maximum DWI gradient std dev = 0.101045713 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31971 NET REACTION COORDINATE UP TO THIS POINT = 9.58484 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726308 -1.120027 0.282193 2 1 0 -0.690700 -1.034144 1.362545 3 1 0 -1.195339 -2.069363 0.042201 4 6 0 -1.536776 0.006098 -0.307796 5 1 0 -1.837479 -0.130852 -1.332992 6 6 0 -1.852165 1.118218 0.320629 7 1 0 -2.410422 1.900406 -0.157789 8 1 0 -1.560330 1.295471 1.339291 9 6 0 0.725807 -1.120342 -0.282228 10 1 0 0.690237 -1.034407 -1.362579 11 1 0 1.194414 -2.069894 -0.042268 12 6 0 1.536777 0.005402 0.307796 13 1 0 1.837416 -0.131713 1.332989 14 6 0 1.852667 1.117399 -0.320594 15 1 0 2.411273 1.899323 0.157850 16 1 0 1.560914 1.294814 -1.339252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084346 0.000000 3 H 1.085737 1.752041 0.000000 4 C 1.507681 2.141959 2.132279 0.000000 5 H 2.195903 3.065446 2.461976 1.077128 0.000000 6 C 2.505747 2.658430 3.266437 1.315750 2.072402 7 H 3.486092 3.725646 4.156379 2.091450 2.415652 8 H 2.765444 2.486745 3.624606 2.091873 3.041760 9 C 1.557950 2.172373 2.167186 2.527608 2.941705 10 H 2.172373 3.055043 2.569034 2.674847 2.684518 11 H 2.167186 2.569034 2.391246 3.440879 3.823380 12 C 2.527608 2.674847 3.440879 3.134595 3.754512 13 H 2.941703 2.684515 3.823378 3.754509 4.540078 14 C 3.467065 3.732400 4.424637 3.566999 4.024954 15 H 4.356185 4.436074 5.363906 4.403205 4.939242 16 H 3.700260 4.218236 4.563226 3.510039 3.685327 6 7 8 9 10 6 C 0.000000 7 H 1.073477 0.000000 8 H 1.074364 1.824788 0.000000 9 C 3.467063 4.356183 3.700256 0.000000 10 H 3.732398 4.436072 4.218233 1.084346 0.000000 11 H 4.424635 5.363905 4.563223 1.085737 1.752041 12 C 3.566995 4.403202 3.510033 1.507681 2.141959 13 H 4.024948 4.939236 3.685318 2.195903 3.065446 14 C 3.759913 4.337457 3.799405 2.505748 2.658429 15 H 4.337456 4.832015 4.187370 3.486092 3.725646 16 H 3.799408 4.187375 4.112998 2.765444 2.486744 11 12 13 14 15 11 H 0.000000 12 C 2.132279 0.000000 13 H 2.461977 1.077128 0.000000 14 C 3.266436 1.315750 2.072402 0.000000 15 H 4.156378 2.091450 2.415652 1.073477 0.000000 16 H 3.624604 2.091873 3.041760 1.074364 1.824788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1150773 2.5705883 1.9365444 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1021963032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000186 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690752262 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 5.01D-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= 1.24D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006009 0.000121438 -0.000021415 2 1 -0.000004576 0.000005631 -0.000004754 3 1 0.000001213 0.000010317 -0.000006446 4 6 -0.000127209 0.000402499 0.000075710 5 1 0.000072428 0.000093513 0.000140411 6 6 -0.000610115 -0.000497702 0.000153730 7 1 -0.000063736 -0.000023781 0.000013970 8 1 -0.000144279 -0.000111708 -0.000142473 9 6 0.000006069 0.000121426 0.000021423 10 1 0.000004579 0.000005628 0.000004754 11 1 -0.000001208 0.000010316 0.000006448 12 6 0.000127393 0.000402405 -0.000075697 13 1 -0.000072377 0.000093541 -0.000140389 14 6 0.000609886 -0.000497945 -0.000153748 15 1 0.000063725 -0.000023810 -0.000013971 16 1 0.000144219 -0.000111768 0.000142448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610115 RMS 0.000197384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.144968208 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31973 NET REACTION COORDINATE UP TO THIS POINT = 9.90457 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726668 -1.115876 0.280555 2 1 0 -0.693817 -1.031999 1.361214 3 1 0 -1.195350 -2.064821 0.037854 4 6 0 -1.536908 0.010736 -0.308739 5 1 0 -1.817266 -0.115293 -1.341162 6 6 0 -1.877413 1.109894 0.329281 7 1 0 -2.436111 1.892121 -0.148509 8 1 0 -1.606942 1.276067 1.355800 9 6 0 0.726168 -1.116192 -0.280591 10 1 0 0.693355 -1.032265 -1.361247 11 1 0 1.194427 -2.065353 -0.037921 12 6 0 1.536911 0.010039 0.308739 13 1 0 1.817211 -0.116147 1.341159 14 6 0 1.877910 1.109065 -0.329246 15 1 0 2.436958 1.891027 0.148569 16 1 0 1.607516 1.275390 -1.355760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084406 0.000000 3 H 1.085847 1.752010 0.000000 4 C 1.507651 2.141691 2.131836 0.000000 5 H 2.195572 3.066809 2.467615 1.077210 0.000000 6 C 2.506121 2.655841 3.260208 1.315736 2.072457 7 H 3.486308 3.723618 4.151098 2.091376 2.415596 8 H 2.766302 2.482135 3.614958 2.092046 3.041993 9 C 1.557440 2.172319 2.166458 2.528294 2.931836 10 H 2.172319 3.055493 2.567268 2.677629 2.672912 11 H 2.166458 2.567268 2.390978 3.441464 3.817259 12 C 2.528294 2.677629 3.441464 3.135226 3.740105 13 H 2.931835 2.672910 3.817258 3.740103 4.517108 14 C 3.479374 3.749078 4.433198 3.587162 4.022108 15 H 4.366625 4.451555 5.371653 4.419981 4.933866 16 H 3.720766 4.242891 4.577688 3.547253 3.696396 6 7 8 9 10 6 C 0.000000 7 H 1.073455 0.000000 8 H 1.074481 1.824826 0.000000 9 C 3.479373 4.366624 3.720763 0.000000 10 H 3.749077 4.451553 4.242889 1.084406 0.000000 11 H 4.433197 5.371652 4.577686 1.085847 1.752010 12 C 3.587159 4.419979 3.547249 1.507651 2.141691 13 H 4.022103 4.933862 3.696389 2.195572 3.066810 14 C 3.812625 4.388237 3.874463 2.506121 2.655841 15 H 4.388237 4.882117 4.264822 3.486308 3.723618 16 H 3.874465 4.264825 4.205390 2.766302 2.482134 11 12 13 14 15 11 H 0.000000 12 C 2.131836 0.000000 13 H 2.467616 1.077210 0.000000 14 C 3.260207 1.315736 2.072457 0.000000 15 H 4.151097 2.091376 2.415596 1.073455 0.000000 16 H 3.614957 2.092046 3.041993 1.074481 1.824826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1521988 2.5327442 1.9226927 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8425685552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 0.000264 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690871005 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 5.01D-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= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013907 0.000087766 -0.000044353 2 1 -0.000008173 -0.000000126 -0.000010284 3 1 0.000001746 0.000010809 -0.000011811 4 6 -0.000113233 0.000433339 0.000072326 5 1 0.000078685 0.000105443 0.000182996 6 6 -0.000483265 -0.000498831 0.000154300 7 1 -0.000052607 -0.000015601 0.000017971 8 1 -0.000137181 -0.000122631 -0.000187324 9 6 0.000013950 0.000087753 0.000044357 10 1 0.000008172 -0.000000131 0.000010284 11 1 -0.000001742 0.000010809 0.000011812 12 6 0.000113428 0.000433261 -0.000072311 13 1 -0.000078631 0.000105477 -0.000182975 14 6 0.000483040 -0.000499022 -0.000154318 15 1 0.000052599 -0.000015625 -0.000017972 16 1 0.000137119 -0.000122691 0.000187301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499022 RMS 0.000187679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 17 Maximum DWI gradient std dev = 0.194152811 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31981 NET REACTION COORDINATE UP TO THIS POINT = 10.22438 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727361 -1.112258 0.277996 2 1 0 -0.698535 -1.032109 1.359118 3 1 0 -1.195883 -2.060180 0.030517 4 6 0 -1.535960 0.016310 -0.309758 5 1 0 -1.794788 -0.096500 -1.349379 6 6 0 -1.901582 1.101226 0.338629 7 1 0 -2.459595 1.884718 -0.137848 8 1 0 -1.653595 1.253979 1.372989 9 6 0 0.726863 -1.112574 -0.278032 10 1 0 0.698073 -1.032377 -1.359151 11 1 0 1.194961 -2.060713 -0.030582 12 6 0 1.535966 0.015613 0.309759 13 1 0 1.794742 -0.097344 1.349377 14 6 0 1.902075 1.100386 -0.338594 15 1 0 2.460439 1.883613 0.137908 16 1 0 1.654158 1.253283 -1.372950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084472 0.000000 3 H 1.085962 1.751990 0.000000 4 C 1.507631 2.141404 2.131489 0.000000 5 H 2.195339 3.068077 2.473629 1.077279 0.000000 6 C 2.506388 2.653269 3.253833 1.315724 2.072517 7 H 3.486463 3.721575 4.145785 2.091316 2.415575 8 H 2.766947 2.477606 3.604911 2.092200 3.042206 9 C 1.556899 2.172210 2.165666 2.528982 2.922142 10 H 2.172210 3.056060 2.564103 2.681767 2.662765 11 H 2.165666 2.564103 2.391625 3.442367 3.812605 12 C 2.528982 2.681767 3.442367 3.133772 3.722799 13 H 2.922142 2.662764 3.812605 3.722797 4.490881 14 C 3.491405 3.767351 4.441031 3.605015 4.015098 15 H 4.376863 4.468994 5.379007 4.433782 4.923395 16 H 3.740727 4.268767 4.590368 3.582922 3.703740 6 7 8 9 10 6 C 0.000000 7 H 1.073438 0.000000 8 H 1.074584 1.824855 0.000000 9 C 3.491404 4.376863 3.740725 0.000000 10 H 3.767350 4.468993 4.268765 1.084472 0.000000 11 H 4.441031 5.379007 4.590367 1.085962 1.751990 12 C 3.605014 4.433781 3.582919 1.507631 2.141404 13 H 4.015095 4.923393 3.703736 2.195339 3.068077 14 C 3.863475 4.436174 3.949164 2.506388 2.653269 15 H 4.436174 4.927756 4.341329 3.486463 3.721575 16 H 3.949165 4.341331 4.299001 2.766947 2.477606 11 12 13 14 15 11 H 0.000000 12 C 2.131489 0.000000 13 H 2.473629 1.077279 0.000000 14 C 3.253833 1.315724 2.072516 0.000000 15 H 4.145784 2.091316 2.415575 1.073438 0.000000 16 H 3.604910 2.092200 3.042206 1.074584 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1891375 2.4978410 1.9099341 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6080303969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000252 0.000000 Rot= 1.000000 0.000000 0.000282 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690977783 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698846. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018928 0.000062283 -0.000056676 2 1 -0.000010718 -0.000003508 -0.000017862 3 1 0.000004161 0.000014208 -0.000013859 4 6 -0.000108023 0.000449663 0.000071097 5 1 0.000081868 0.000112187 0.000221869 6 6 -0.000389317 -0.000494929 0.000150413 7 1 -0.000043674 -0.000010936 0.000022353 8 1 -0.000130280 -0.000128827 -0.000227929 9 6 0.000018959 0.000062269 0.000056679 10 1 0.000010716 -0.000003515 0.000017863 11 1 -0.000004155 0.000014209 0.000013859 12 6 0.000108224 0.000449596 -0.000071082 13 1 -0.000081813 0.000112226 -0.000221851 14 6 0.000389095 -0.000495083 -0.000150431 15 1 0.000043669 -0.000010955 -0.000022353 16 1 0.000130217 -0.000128888 0.000227909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495083 RMS 0.000182906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 21 Maximum DWI gradient std dev = 0.241244915 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31991 NET REACTION COORDINATE UP TO THIS POINT = 10.54429 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728280 -1.109043 0.274786 2 1 0 -0.704371 -1.033945 1.356458 3 1 0 -1.196786 -2.055430 0.020978 4 6 0 -1.534181 0.022616 -0.310702 5 1 0 -1.770660 -0.075172 -1.357201 6 6 0 -1.924825 1.092274 0.348337 7 1 0 -2.481310 1.877968 -0.126262 8 1 0 -1.700083 1.229777 1.390210 9 6 0 0.727784 -1.109359 -0.274822 10 1 0 0.703909 -1.034217 -1.356491 11 1 0 1.195867 -2.055964 -0.021044 12 6 0 1.534191 0.021920 0.310703 13 1 0 1.770624 -0.076006 1.357199 14 6 0 1.925314 1.091424 -0.348302 15 1 0 2.482150 1.876855 0.126322 16 1 0 1.700635 1.229061 -1.390172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084539 0.000000 3 H 1.086078 1.751973 0.000000 4 C 1.507622 2.141104 2.131225 0.000000 5 H 2.195183 3.069229 2.479946 1.077332 0.000000 6 C 2.506576 2.650778 3.247344 1.315714 2.072572 7 H 3.486573 3.719572 4.140448 2.091269 2.415573 8 H 2.767427 2.473261 3.594536 2.092335 3.042391 9 C 1.556339 2.172056 2.164837 2.529652 2.912612 10 H 2.172056 3.056689 2.559871 2.686935 2.653914 11 H 2.164837 2.559871 2.393023 3.443481 3.809086 12 C 2.529652 2.686935 3.443481 3.130663 3.703156 13 H 2.912611 2.653913 3.809086 3.703156 4.461912 14 C 3.503120 3.786640 4.448210 3.621032 4.004877 15 H 4.386854 4.487751 5.385957 4.445235 4.908934 16 H 3.760111 4.295256 4.601551 3.617292 3.708368 6 7 8 9 10 6 C 0.000000 7 H 1.073422 0.000000 8 H 1.074671 1.824872 0.000000 9 C 3.503120 4.386853 3.760110 0.000000 10 H 3.786640 4.487751 4.295255 1.084539 0.000000 11 H 4.448209 5.385957 4.601550 1.086078 1.751973 12 C 3.621031 4.445234 3.617290 1.507622 2.141104 13 H 4.004875 4.908933 3.708365 2.195183 3.069229 14 C 3.912656 4.481773 4.023067 2.506576 2.650778 15 H 4.481773 4.969883 4.416695 3.486573 3.719572 16 H 4.023068 4.416697 4.392654 2.767427 2.473261 11 12 13 14 15 11 H 0.000000 12 C 2.131225 0.000000 13 H 2.479946 1.077332 0.000000 14 C 3.247344 1.315714 2.072572 0.000000 15 H 4.140447 2.091269 2.415573 1.073422 0.000000 16 H 3.594536 2.092335 3.042391 1.074671 1.824872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2263733 2.4654012 1.8980338 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3950410153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000274 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691075719 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021916 0.000043972 -0.000062083 2 1 -0.000012334 -0.000005257 -0.000025288 3 1 0.000007103 0.000018575 -0.000013927 4 6 -0.000108010 0.000455257 0.000071895 5 1 0.000081558 0.000114280 0.000253846 6 6 -0.000320011 -0.000487471 0.000142917 7 1 -0.000036705 -0.000008704 0.000026291 8 1 -0.000122348 -0.000130532 -0.000261108 9 6 0.000021937 0.000043958 0.000062085 10 1 0.000012332 -0.000005264 0.000025288 11 1 -0.000007095 0.000018578 0.000013928 12 6 0.000108212 0.000455196 -0.000071879 13 1 -0.000081503 0.000114321 -0.000253832 14 6 0.000319793 -0.000487599 -0.000142934 15 1 0.000036701 -0.000008720 -0.000026291 16 1 0.000122287 -0.000130592 0.000261092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487599 RMS 0.000180123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 23 Maximum DWI gradient std dev = 0.282223358 at pt 271 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31997 NET REACTION COORDINATE UP TO THIS POINT = 10.86426 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729336 -1.106097 0.271154 2 1 0 -0.710925 -1.037024 1.353399 3 1 0 -1.197927 -2.050550 0.009919 4 6 0 -1.531807 0.029480 -0.311452 5 1 0 -1.745398 -0.051905 -1.364297 6 6 0 -1.947354 1.083067 0.358149 7 1 0 -2.501726 1.871641 -0.114109 8 1 0 -1.746346 1.203920 1.406987 9 6 0 0.728841 -1.106415 -0.271190 10 1 0 0.710461 -1.037299 -1.353432 11 1 0 1.197010 -2.051085 -0.009984 12 6 0 1.531820 0.028786 0.311453 13 1 0 1.745373 -0.052728 1.364295 14 6 0 1.947838 1.082208 -0.358115 15 1 0 2.502563 1.870519 0.114168 16 1 0 1.746885 1.203183 -1.406948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084603 0.000000 3 H 1.086192 1.751954 0.000000 4 C 1.507623 2.140797 2.131028 0.000000 5 H 2.195086 3.070255 2.486519 1.077370 0.000000 6 C 2.506707 2.648408 3.240750 1.315709 2.072624 7 H 3.486649 3.717645 4.135077 2.091230 2.415581 8 H 2.767779 2.469169 3.583871 2.092455 3.042549 9 C 1.555769 2.171873 2.163989 2.530298 2.903228 10 H 2.171873 3.057332 2.554868 2.692862 2.646198 11 H 2.163989 2.554868 2.395019 3.444717 3.806395 12 C 2.530298 2.692862 3.444717 3.126311 3.681685 13 H 2.903227 2.646197 3.806395 3.681684 4.430654 14 C 3.514530 3.806501 4.454824 3.635704 3.992318 15 H 4.396596 4.507328 5.392520 4.454965 4.891496 16 H 3.778951 4.321907 4.611530 3.650686 3.711213 6 7 8 9 10 6 C 0.000000 7 H 1.073408 0.000000 8 H 1.074742 1.824879 0.000000 9 C 3.514529 4.396596 3.778951 0.000000 10 H 3.806500 4.507328 4.321906 1.084603 0.000000 11 H 4.454824 5.392520 4.611529 1.086192 1.751954 12 C 3.635703 4.454964 3.650685 1.507623 2.140797 13 H 3.992317 4.891495 3.711211 2.195086 3.070255 14 C 3.960500 4.525634 4.096021 2.506707 2.648408 15 H 4.525634 5.009492 4.490986 3.486649 3.717645 16 H 4.096022 4.490987 4.485632 2.767779 2.469169 11 12 13 14 15 11 H 0.000000 12 C 2.131028 0.000000 13 H 2.486519 1.077370 0.000000 14 C 3.240750 1.315709 2.072624 0.000000 15 H 4.135076 2.091230 2.415581 1.073408 0.000000 16 H 3.583871 2.092455 3.042549 1.074742 1.824879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2644685 2.4348986 1.8867421 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1994163332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000291 0.000000 Rot= 1.000000 0.000000 0.000300 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691166656 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023437 0.000031233 -0.000063263 2 1 -0.000013161 -0.000005967 -0.000031378 3 1 0.000009763 0.000022655 -0.000012954 4 6 -0.000111084 0.000454116 0.000074437 5 1 0.000078168 0.000112820 0.000278791 6 6 -0.000267205 -0.000478189 0.000132532 7 1 -0.000031393 -0.000007860 0.000029335 8 1 -0.000113066 -0.000128704 -0.000286867 9 6 0.000023452 0.000031219 0.000063264 10 1 0.000013158 -0.000005974 0.000031378 11 1 -0.000009753 0.000022659 0.000012955 12 6 0.000111286 0.000454058 -0.000074421 13 1 -0.000078116 0.000112862 -0.000278780 14 6 0.000266992 -0.000478296 -0.000132548 15 1 0.000031389 -0.000007873 -0.000029335 16 1 0.000113006 -0.000128761 0.000286855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478296 RMS 0.000177872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 23 Maximum DWI gradient std dev = 0.316852202 at pt 268 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32001 NET REACTION COORDINATE UP TO THIS POINT = 11.18427 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730464 -1.103312 0.267269 2 1 0 -0.717902 -1.040970 1.350066 3 1 0 -1.199203 -2.045514 -0.002152 4 6 0 -1.529023 0.036776 -0.311928 5 1 0 -1.719389 -0.027143 -1.370442 6 6 0 -1.969363 1.073616 0.367895 7 1 0 -2.521241 1.865545 -0.101632 8 1 0 -1.792384 1.176736 1.422996 9 6 0 0.729971 -1.103630 -0.267304 10 1 0 0.717437 -1.041248 -1.350099 11 1 0 1.198288 -2.046050 0.002087 12 6 0 1.529039 0.036082 0.311929 13 1 0 1.719376 -0.027955 1.370441 14 6 0 1.969843 1.072747 -0.367861 15 1 0 2.522075 1.864414 0.101691 16 1 0 1.792910 1.175980 -1.422959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084663 0.000000 3 H 1.086300 1.751928 0.000000 4 C 1.507636 2.140484 2.130885 0.000000 5 H 2.195042 3.071153 2.493318 1.077394 0.000000 6 C 2.506794 2.646184 3.234046 1.315712 2.072673 7 H 3.486700 3.715815 4.129656 2.091200 2.415598 8 H 2.768032 2.465370 3.572927 2.092565 3.042688 9 C 1.555197 2.171669 2.163137 2.530922 2.893977 10 H 2.171669 3.057955 2.549317 2.699354 2.639497 11 H 2.163137 2.549317 2.397495 3.446011 3.804295 12 C 2.530922 2.699354 3.446011 3.121048 3.658778 13 H 2.893977 2.639497 3.804295 3.658778 4.397449 14 C 3.525661 3.826624 4.460958 3.649442 3.978111 15 H 4.406112 4.527377 5.398725 4.463489 4.871877 16 H 3.797296 4.348415 4.620547 3.683397 3.713019 6 7 8 9 10 6 C 0.000000 7 H 1.073394 0.000000 8 H 1.074799 1.824878 0.000000 9 C 3.525661 4.406112 3.797296 0.000000 10 H 3.826623 4.527377 4.348414 1.084663 0.000000 11 H 4.460958 5.398725 4.620547 1.086300 1.751928 12 C 3.649442 4.463489 3.683396 1.507636 2.140484 13 H 3.978110 4.871876 3.713018 2.195042 3.071154 14 C 4.007329 4.568287 4.168013 2.506794 2.646184 15 H 4.568287 5.047413 4.564351 3.486700 3.715815 16 H 4.168014 4.564351 4.577531 2.768032 2.465370 11 12 13 14 15 11 H 0.000000 12 C 2.130885 0.000000 13 H 2.493318 1.077394 0.000000 14 C 3.234046 1.315712 2.072673 0.000000 15 H 4.129656 2.091200 2.415598 1.073394 0.000000 16 H 3.572927 2.092565 3.042688 1.074799 1.824878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3039362 2.4058867 1.8758489 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0174391935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000303 0.000000 Rot= 1.000000 0.000000 0.000303 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691251550 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023894 0.000022376 -0.000061829 2 1 -0.000013360 -0.000006027 -0.000035896 3 1 0.000011873 0.000025966 -0.000011441 4 6 -0.000116186 0.000448877 0.000078250 5 1 0.000072375 0.000108808 0.000297969 6 6 -0.000224179 -0.000467908 0.000119791 7 1 -0.000027316 -0.000007705 0.000031407 8 1 -0.000102501 -0.000124294 -0.000306634 9 6 0.000023905 0.000022363 0.000061830 10 1 0.000013358 -0.000006034 0.000035895 11 1 -0.000011862 0.000025971 0.000011442 12 6 0.000116386 0.000448821 -0.000078235 13 1 -0.000072326 0.000108848 -0.000297960 14 6 0.000223971 -0.000467999 -0.000119807 15 1 0.000027312 -0.000007716 -0.000031407 16 1 0.000102444 -0.000124348 0.000306625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467999 RMS 0.000175550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 23 Maximum DWI gradient std dev = 0.347017091 at pt 266 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 11.50429 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731622 -1.100605 0.263247 2 1 0 -0.725100 -1.045511 1.346544 3 1 0 -1.200545 -2.040302 -0.014878 4 6 0 -1.525967 0.044411 -0.312073 5 1 0 -1.692916 -0.001201 -1.375489 6 6 0 -1.991005 1.063924 0.377462 7 1 0 -2.540158 1.859535 -0.088993 8 1 0 -1.838211 1.148455 1.438031 9 6 0 0.731129 -1.100923 -0.263282 10 1 0 0.724633 -1.045792 -1.346577 11 1 0 1.199633 -2.040839 0.014813 12 6 0 1.525987 0.043719 0.312074 13 1 0 1.692915 -0.002001 1.375489 14 6 0 1.991480 1.063045 -0.377428 15 1 0 2.540990 1.858396 0.089052 16 1 0 1.838725 1.147678 -1.437994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084717 0.000000 3 H 1.086404 1.751892 0.000000 4 C 1.507660 2.140170 2.130787 0.000000 5 H 2.195047 3.071924 2.500326 1.077408 0.000000 6 C 2.506845 2.644116 3.227224 1.315722 2.072724 7 H 3.486732 3.714094 4.124171 2.091177 2.415622 8 H 2.768199 2.461884 3.561704 2.092671 3.042814 9 C 1.554630 2.171454 2.162291 2.531533 2.884856 10 H 2.171454 3.058534 2.543380 2.706279 2.633733 11 H 2.162291 2.543380 2.400362 3.447321 3.802618 12 C 2.531533 2.706279 3.447321 3.115122 3.634725 13 H 2.884856 2.633733 3.802618 3.634725 4.362538 14 C 3.536542 3.846804 4.466680 3.662557 3.962767 15 H 4.415429 4.547670 5.404602 4.471194 4.850664 16 H 3.815191 4.374578 4.628784 3.715650 3.714340 6 7 8 9 10 6 C 0.000000 7 H 1.073381 0.000000 8 H 1.074848 1.824874 0.000000 9 C 3.536542 4.415429 3.815190 0.000000 10 H 3.846804 4.547670 4.374578 1.084717 0.000000 11 H 4.466680 5.404602 4.628784 1.086404 1.751892 12 C 3.662557 4.471194 3.715649 1.507660 2.140170 13 H 3.962767 4.850663 3.714339 2.195047 3.071924 14 C 4.053399 4.610134 4.239071 2.506845 2.644116 15 H 4.610134 5.084266 4.636934 3.486732 3.714094 16 H 4.239071 4.636935 4.668124 2.768199 2.461884 11 12 13 14 15 11 H 0.000000 12 C 2.130787 0.000000 13 H 2.500326 1.077408 0.000000 14 C 3.227224 1.315722 2.072724 0.000000 15 H 4.124170 2.091177 2.415622 1.073381 0.000000 16 H 3.561703 2.092671 3.042814 1.074848 1.824874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3451968 2.3780296 1.8651965 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8462038234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000313 0.000000 Rot= 1.000000 0.000000 0.000303 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691330708 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023556 0.000015988 -0.000058593 2 1 -0.000013073 -0.000005659 -0.000039029 3 1 0.000013446 0.000028447 -0.000009597 4 6 -0.000122859 0.000440766 0.000082793 5 1 0.000064750 0.000102904 0.000312786 6 6 -0.000185878 -0.000456562 0.000104972 7 1 -0.000024037 -0.000007845 0.000032594 8 1 -0.000090762 -0.000117954 -0.000321959 9 6 0.000023564 0.000015975 0.000058594 10 1 0.000013071 -0.000005666 0.000039029 11 1 -0.000013434 0.000028453 0.000009598 12 6 0.000123055 0.000440709 -0.000082778 13 1 -0.000064703 0.000102942 -0.000312780 14 6 0.000185675 -0.000456639 -0.000104987 15 1 0.000024033 -0.000007855 -0.000032594 16 1 0.000090709 -0.000118004 0.000321952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456639 RMS 0.000172894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 21 Maximum DWI gradient std dev = 0.375367750 at pt 352 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32003 NET REACTION COORDINATE UP TO THIS POINT = 11.82432 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732780 -1.097914 0.259168 2 1 0 -0.732378 -1.050453 1.342897 3 1 0 -1.201906 -2.034898 -0.028006 4 6 0 -1.522745 0.052322 -0.311852 5 1 0 -1.666189 0.025696 -1.379340 6 6 0 -2.012390 1.053990 0.386777 7 1 0 -2.558700 1.853507 -0.076296 8 1 0 -1.883836 1.119236 1.451953 9 6 0 0.732289 -1.098233 -0.259203 10 1 0 0.731908 -1.050738 -1.342930 11 1 0 1.200996 -2.035436 0.027941 12 6 0 1.522768 0.051631 0.311854 13 1 0 1.666200 0.024907 1.379341 14 6 0 2.012861 1.053102 -0.386743 15 1 0 2.559529 1.852360 0.076354 16 1 0 1.884336 1.118439 -1.451918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086502 1.751845 0.000000 4 C 1.507697 2.139856 2.130726 0.000000 5 H 2.195099 3.072568 2.507531 1.077412 0.000000 6 C 2.506865 2.642210 3.220272 1.315740 2.072779 7 H 3.486747 3.712485 4.118606 2.091162 2.415656 8 H 2.768288 2.458718 3.550192 2.092773 3.042930 9 C 1.554071 2.171234 2.161459 2.532139 2.875869 10 H 2.171234 3.059052 2.537171 2.713545 2.628860 11 H 2.161459 2.537171 2.403553 3.448617 3.801244 12 C 2.532139 2.713545 3.448617 3.108723 3.609745 13 H 2.875869 2.628860 3.801244 3.609745 4.326100 14 C 3.547198 3.866903 4.472042 3.675279 3.946672 15 H 4.424572 4.568053 5.410181 4.478370 4.828296 16 H 3.832667 4.400259 4.636373 3.747607 3.715587 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074888 1.824867 0.000000 9 C 3.547198 4.424572 3.832667 0.000000 10 H 3.866902 4.568053 4.400259 1.084767 0.000000 11 H 4.472042 5.410181 4.636372 1.086502 1.751845 12 C 3.675279 4.478370 3.747607 1.507697 2.139856 13 H 3.946672 4.828295 3.715586 2.195099 3.072568 14 C 4.098899 4.651472 4.309225 2.506865 2.642210 15 H 4.651472 5.120504 4.708846 3.486747 3.712485 16 H 4.309225 4.708846 4.757267 2.768288 2.458718 11 12 13 14 15 11 H 0.000000 12 C 2.130726 0.000000 13 H 2.507531 1.077412 0.000000 14 C 3.220272 1.315740 2.072779 0.000000 15 H 4.118606 2.091162 2.415656 1.073368 0.000000 16 H 3.550192 2.092773 3.042930 1.074888 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3885898 2.3510837 1.8546697 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6835051618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000322 0.000000 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691403937 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022578 0.000011027 -0.000053870 2 1 -0.000012391 -0.000004975 -0.000041033 3 1 0.000014570 0.000030160 -0.000007483 4 6 -0.000130967 0.000430076 0.000087558 5 1 0.000055656 0.000095459 0.000324256 6 6 -0.000148627 -0.000443579 0.000088113 7 1 -0.000021188 -0.000008063 0.000032987 8 1 -0.000077884 -0.000110028 -0.000333971 9 6 0.000022583 0.000011015 0.000053870 10 1 0.000012389 -0.000004982 0.000041032 11 1 -0.000014556 0.000030166 0.000007484 12 6 0.000131158 0.000430018 -0.000087544 13 1 -0.000055613 0.000095493 -0.000324251 14 6 0.000148429 -0.000443640 -0.000088127 15 1 0.000021185 -0.000008072 -0.000032988 16 1 0.000077834 -0.000110073 0.000333966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443640 RMS 0.000169759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000559 at pt 17 Maximum DWI gradient std dev = 0.404851776 at pt 262 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32003 NET REACTION COORDINATE UP TO THIS POINT = 12.14435 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733918 -1.095192 0.255095 2 1 0 -0.739632 -1.055645 1.339172 3 1 0 -1.203252 -2.029289 -0.041345 4 6 0 -1.519440 0.060458 -0.311240 5 1 0 -1.639382 0.053370 -1.381927 6 6 0 -2.033604 1.043814 0.395787 7 1 0 -2.577041 1.847381 -0.063616 8 1 0 -1.929255 1.089204 1.464669 9 6 0 0.733429 -1.095512 -0.255130 10 1 0 0.739159 -1.055933 -1.339205 11 1 0 1.202344 -2.029829 0.041280 12 6 0 1.519467 0.059768 0.311242 13 1 0 1.639406 0.052593 1.381929 14 6 0 2.034070 1.042917 -0.395754 15 1 0 2.577867 1.846226 0.063674 16 1 0 1.929742 1.088387 -1.464634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084813 0.000000 3 H 1.086595 1.751786 0.000000 4 C 1.507748 2.139543 2.130695 0.000000 5 H 2.195199 3.073084 2.514924 1.077408 0.000000 6 C 2.506855 2.640468 3.213182 1.315767 2.072838 7 H 3.486748 3.710990 4.112951 2.091156 2.415704 8 H 2.768299 2.455877 3.538383 2.092873 3.043039 9 C 1.553524 2.171012 2.160642 2.532751 2.867025 10 H 2.171012 3.059498 2.530776 2.721087 2.624850 11 H 2.160642 2.530776 2.407014 3.449880 3.800085 12 C 2.532751 2.721087 3.449880 3.102005 3.584018 13 H 2.867025 2.624850 3.800085 3.584018 4.288280 14 C 3.557651 3.886818 4.477088 3.687791 3.930139 15 H 4.433565 4.588414 5.415488 4.485248 4.805131 16 H 3.849750 4.425354 4.643416 3.779393 3.717088 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074922 1.824860 0.000000 9 C 3.557651 4.433565 3.849750 0.000000 10 H 3.886818 4.588414 4.425354 1.084813 0.000000 11 H 4.477088 5.415488 4.643416 1.086595 1.751786 12 C 3.687791 4.485248 3.779393 1.507748 2.139543 13 H 3.930139 4.805131 3.717088 2.195199 3.073084 14 C 4.143973 4.692528 4.378500 2.506855 2.640468 15 H 4.692528 5.156479 4.780169 3.486748 3.710990 16 H 4.378500 4.780169 4.844860 2.768299 2.455877 11 12 13 14 15 11 H 0.000000 12 C 2.130695 0.000000 13 H 2.514924 1.077408 0.000000 14 C 3.213182 1.315767 2.072838 0.000000 15 H 4.112951 2.091156 2.415704 1.073356 0.000000 16 H 3.538383 2.092873 3.043039 1.074922 1.824860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344052 2.3248623 1.8441806 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5275711622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000329 0.000000 Rot= 1.000000 0.000000 0.000299 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470625 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021031 0.000006775 -0.000047714 2 1 -0.000011361 -0.000004033 -0.000042071 3 1 0.000015315 0.000031145 -0.000005101 4 6 -0.000140516 0.000416618 0.000092102 5 1 0.000045291 0.000086628 0.000332874 6 6 -0.000109744 -0.000428185 0.000069094 7 1 -0.000018492 -0.000008224 0.000032619 8 1 -0.000063828 -0.000100657 -0.000343265 9 6 0.000021034 0.000006764 0.000047714 10 1 0.000011359 -0.000004039 0.000042071 11 1 -0.000015301 0.000031151 0.000005102 12 6 0.000140702 0.000416557 -0.000092089 13 1 -0.000045252 0.000086659 -0.000332870 14 6 0.000109553 -0.000428231 -0.000069108 15 1 0.000018488 -0.000008232 -0.000032619 16 1 0.000063783 -0.000100696 0.000343260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428231 RMS 0.000166049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 17 Maximum DWI gradient std dev = 0.438812031 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32003 NET REACTION COORDINATE UP TO THIS POINT = 12.46438 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735020 -1.092395 0.251081 2 1 0 -0.746767 -1.060953 1.335415 3 1 0 -1.204556 -2.023468 -0.054724 4 6 0 -1.516132 0.068773 -0.310219 5 1 0 -1.612663 0.081660 -1.383203 6 6 0 -2.054722 1.033398 0.404450 7 1 0 -2.595337 1.841081 -0.051018 8 1 0 -1.974457 1.058471 1.476108 9 6 0 0.734532 -1.092715 -0.251116 10 1 0 0.746293 -1.061245 -1.335449 11 1 0 1.203651 -2.024008 0.054660 12 6 0 1.516162 0.068085 0.310221 13 1 0 1.612699 0.080895 1.383206 14 6 0 2.055184 1.032491 -0.404418 15 1 0 2.596160 1.839919 0.051076 16 1 0 1.974930 1.057635 -1.476074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084854 0.000000 3 H 1.086682 1.751711 0.000000 4 C 1.507814 2.139232 2.130688 0.000000 5 H 2.195346 3.073472 2.522493 1.077395 0.000000 6 C 2.506816 2.638891 3.205940 1.315801 2.072903 7 H 3.486735 3.709611 4.107192 2.091159 2.415767 8 H 2.768234 2.453360 3.526265 2.092971 3.043142 9 C 1.552992 2.170791 2.159845 2.533384 2.858339 10 H 2.170791 3.059860 2.524270 2.728846 2.621676 11 H 2.159845 2.524270 2.410689 3.451099 3.799067 12 C 2.533384 2.728846 3.451099 3.095117 3.557726 13 H 2.858339 2.621676 3.799067 3.557726 4.249233 14 C 3.567921 3.906464 4.481861 3.700260 3.913464 15 H 4.442435 4.608661 5.420553 4.492041 4.781509 16 H 3.866461 4.449778 4.650007 3.811113 3.719137 6 7 8 9 10 6 C 0.000000 7 H 1.073345 0.000000 8 H 1.074951 1.824852 0.000000 9 C 3.567921 4.442435 3.866461 0.000000 10 H 3.906464 4.608661 4.449778 1.084854 0.000000 11 H 4.481861 5.420553 4.650007 1.086682 1.751711 12 C 3.700260 4.492041 3.811113 1.507814 2.139232 13 H 3.913464 4.781509 3.719137 2.195346 3.073472 14 C 4.188747 4.733504 4.446916 2.506816 2.638891 15 H 4.733504 5.192502 4.850971 3.486735 3.709611 16 H 4.446916 4.850971 4.930825 2.768234 2.453360 11 12 13 14 15 11 H 0.000000 12 C 2.130688 0.000000 13 H 2.522493 1.077395 0.000000 14 C 3.205940 1.315801 2.072903 0.000000 15 H 4.107192 2.091159 2.415767 1.073345 0.000000 16 H 3.526265 2.092971 3.043142 1.074951 1.824852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4829195 2.2992042 1.8336525 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3767862616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000336 0.000000 Rot= 1.000000 0.000000 0.000296 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529812 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018945 0.000002735 -0.000040090 2 1 -0.000010002 -0.000002870 -0.000042184 3 1 0.000015701 0.000031368 -0.000002458 4 6 -0.000151527 0.000400021 0.000096049 5 1 0.000033766 0.000076481 0.000338645 6 6 -0.000067219 -0.000409584 0.000047741 7 1 -0.000015743 -0.000008214 0.000031445 8 1 -0.000048536 -0.000089881 -0.000349926 9 6 0.000018947 0.000002725 0.000040090 10 1 0.000010000 -0.000002875 0.000042183 11 1 -0.000015687 0.000031375 0.000002459 12 6 0.000151706 0.000399955 -0.000096036 13 1 -0.000033732 0.000076507 -0.000338642 14 6 0.000067036 -0.000409611 -0.000047754 15 1 0.000015739 -0.000008220 -0.000031445 16 1 0.000048496 -0.000089913 0.000349923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409611 RMS 0.000161724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 17 Maximum DWI gradient std dev = 0.481556427 at pt 343 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32003 NET REACTION COORDINATE UP TO THIS POINT = 12.78440 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736068 -1.089475 0.247183 2 1 0 -0.753687 -1.066234 1.331681 3 1 0 -1.205793 -2.017427 -0.067963 4 6 0 -1.512907 0.077222 -0.308773 5 1 0 -1.586217 0.110396 -1.383139 6 6 0 -2.075824 1.022738 0.412728 7 1 0 -2.613756 1.834528 -0.038573 8 1 0 -2.019426 1.027158 1.486213 9 6 0 0.735581 -1.089796 -0.247218 10 1 0 0.753210 -1.066529 -1.331715 11 1 0 1.204890 -2.017968 0.067899 12 6 0 1.512941 0.076535 0.308776 13 1 0 1.586266 0.109643 1.383143 14 6 0 2.076281 1.021823 -0.412695 15 1 0 2.614576 1.833357 0.038631 16 1 0 2.019885 1.026302 -1.486181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084890 0.000000 3 H 1.086763 1.751620 0.000000 4 C 1.507895 2.138924 2.130695 0.000000 5 H 2.195540 3.073730 2.530226 1.077375 0.000000 6 C 2.506750 2.637485 3.198534 1.315842 2.072973 7 H 3.486712 3.708352 4.101314 2.091172 2.415849 8 H 2.768093 2.451176 3.513824 2.093064 3.043239 9 C 1.552476 2.170575 2.159065 2.534052 2.849829 10 H 2.170575 3.060133 2.517731 2.736761 2.619297 11 H 2.159065 2.517731 2.414508 3.452264 3.798122 12 C 2.534052 2.736761 3.452264 3.088224 3.531077 13 H 2.849829 2.619297 3.798122 3.531077 4.209153 14 C 3.578034 3.925755 4.486411 3.712862 3.896967 15 H 4.451209 4.628694 5.425414 4.498980 4.757803 16 H 3.882826 4.473450 4.656245 3.842871 3.722025 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074975 1.824842 0.000000 9 C 3.578034 4.451209 3.882826 0.000000 10 H 3.925755 4.628694 4.473450 1.084890 0.000000 11 H 4.486411 5.425414 4.656245 1.086763 1.751620 12 C 3.712862 4.498980 3.842871 1.507895 2.138924 13 H 3.896967 4.757803 3.722025 2.195540 3.073730 14 C 4.233355 4.774611 4.514498 2.506750 2.637485 15 H 4.774611 5.228903 4.921324 3.486712 3.708352 16 H 4.514498 4.921324 5.015093 2.768093 2.451176 11 12 13 14 15 11 H 0.000000 12 C 2.130695 0.000000 13 H 2.530226 1.077375 0.000000 14 C 3.198534 1.315842 2.072973 0.000000 15 H 4.101314 2.091172 2.415849 1.073334 0.000000 16 H 3.513824 2.093064 3.043239 1.074975 1.824842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5344308 2.2739449 1.8230078 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2294413457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\chair_ts_ally_irc.chk" B after Tr= 0.000000 -0.000342 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691580253 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016347 -0.000001469 -0.000031011 2 1 -0.000008328 -0.000001541 -0.000041287 3 1 0.000015694 0.000030712 0.000000396 4 6 -0.000163888 0.000379918 0.000099086 5 1 0.000021189 0.000065098 0.000341108 6 6 -0.000019473 -0.000387030 0.000023908 7 1 -0.000012778 -0.000007908 0.000029360 8 1 -0.000031984 -0.000077733 -0.000353557 9 6 0.000016347 -0.000001477 0.000031011 10 1 0.000008327 -0.000001546 0.000041286 11 1 -0.000015680 0.000030719 -0.000000395 12 6 0.000164057 0.000379847 -0.000099074 13 1 -0.000021160 0.000065119 -0.000341105 14 6 0.000019300 -0.000387038 -0.000023920 15 1 0.000012774 -0.000007913 -0.000029361 16 1 0.000031949 -0.000077758 0.000353554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387038 RMS 0.000156811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 19 Maximum DWI gradient std dev = 0.539796106 at pt 340 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32002 NET REACTION COORDINATE UP TO THIS POINT = 13.10443 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.616105 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00360 0.30970 3 -0.00874 0.62928 4 -0.01484 0.94919 5 -0.02147 1.26914 6 -0.02824 1.58908 7 -0.03479 1.90901 8 -0.04083 2.22889 9 -0.04610 2.54860 10 -0.05047 2.86793 11 -0.05399 3.18681 12 -0.05686 3.50585 13 -0.05930 3.82542 14 -0.06142 4.14529 15 -0.06327 4.46525 16 -0.06490 4.78526 17 -0.06633 5.10527 18 -0.06758 5.42529 19 -0.06868 5.74532 20 -0.06965 6.06535 21 -0.07049 6.38538 22 -0.07123 6.70543 23 -0.07188 7.02548 24 -0.07243 7.34553 25 -0.07291 7.66557 26 -0.07331 7.98560 27 -0.07365 8.30559 28 -0.07393 8.62552 29 -0.07416 8.94537 30 -0.07435 9.26514 31 -0.07451 9.58484 32 -0.07465 9.90457 33 -0.07477 10.22438 34 -0.07487 10.54429 35 -0.07497 10.86426 36 -0.07506 11.18427 37 -0.07515 11.50429 38 -0.07523 11.82432 39 -0.07530 12.14435 40 -0.07537 12.46438 41 -0.07543 12.78440 42 -0.07548 13.10443 -------------------------------------------------------------------------- Total number of points: 41 Total number of gradient calculations: 43 Total number of Hessian calculations: 42 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736068 -1.089475 0.247183 2 1 0 -0.753687 -1.066234 1.331681 3 1 0 -1.205793 -2.017427 -0.067963 4 6 0 -1.512907 0.077222 -0.308773 5 1 0 -1.586217 0.110396 -1.383139 6 6 0 -2.075824 1.022738 0.412728 7 1 0 -2.613756 1.834528 -0.038573 8 1 0 -2.019426 1.027158 1.486213 9 6 0 0.735581 -1.089796 -0.247218 10 1 0 0.753210 -1.066529 -1.331715 11 1 0 1.204890 -2.017968 0.067899 12 6 0 1.512941 0.076535 0.308776 13 1 0 1.586266 0.109643 1.383143 14 6 0 2.076281 1.021823 -0.412695 15 1 0 2.614576 1.833357 0.038631 16 1 0 2.019885 1.026302 -1.486181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084890 0.000000 3 H 1.086763 1.751620 0.000000 4 C 1.507895 2.138924 2.130695 0.000000 5 H 2.195540 3.073730 2.530226 1.077375 0.000000 6 C 2.506750 2.637485 3.198534 1.315842 2.072973 7 H 3.486712 3.708352 4.101314 2.091172 2.415849 8 H 2.768093 2.451176 3.513824 2.093064 3.043239 9 C 1.552476 2.170575 2.159065 2.534052 2.849829 10 H 2.170575 3.060133 2.517731 2.736761 2.619297 11 H 2.159065 2.517731 2.414508 3.452264 3.798122 12 C 2.534052 2.736761 3.452264 3.088224 3.531077 13 H 2.849829 2.619297 3.798122 3.531077 4.209153 14 C 3.578034 3.925755 4.486411 3.712862 3.896967 15 H 4.451209 4.628694 5.425414 4.498980 4.757803 16 H 3.882826 4.473450 4.656245 3.842871 3.722025 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074975 1.824842 0.000000 9 C 3.578034 4.451209 3.882826 0.000000 10 H 3.925755 4.628694 4.473450 1.084890 0.000000 11 H 4.486411 5.425414 4.656245 1.086763 1.751620 12 C 3.712862 4.498980 3.842871 1.507895 2.138924 13 H 3.896967 4.757803 3.722025 2.195540 3.073730 14 C 4.233355 4.774611 4.514498 2.506750 2.637485 15 H 4.774611 5.228903 4.921324 3.486712 3.708352 16 H 4.514498 4.921324 5.015093 2.768093 2.451176 11 12 13 14 15 11 H 0.000000 12 C 2.130695 0.000000 13 H 2.530226 1.077375 0.000000 14 C 3.198534 1.315842 2.072973 0.000000 15 H 4.101314 2.091172 2.415849 1.073334 0.000000 16 H 3.513824 2.093064 3.043239 1.074975 1.824842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5344308 2.2739449 1.8230078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16957 -11.16933 -11.16859 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15421 -1.09879 -1.04755 -0.97663 -0.86528 Alpha occ. eigenvalues -- -0.75726 -0.75501 -0.64809 -0.63606 -0.60049 Alpha occ. eigenvalues -- -0.59512 -0.55592 -0.51986 -0.50198 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19229 0.19372 0.28428 0.28984 0.30612 Alpha virt. eigenvalues -- 0.32730 0.33148 0.35864 0.36333 0.37605 Alpha virt. eigenvalues -- 0.38445 0.38621 0.43690 0.50316 0.52774 Alpha virt. eigenvalues -- 0.59477 0.61903 0.84925 0.89780 0.93255 Alpha virt. eigenvalues -- 0.94332 0.95037 1.01876 1.02718 1.05432 Alpha virt. eigenvalues -- 1.08895 1.09174 1.11828 1.12263 1.14754 Alpha virt. eigenvalues -- 1.19775 1.22828 1.28140 1.30642 1.34599 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40118 1.40353 1.44197 Alpha virt. eigenvalues -- 1.46271 1.48946 1.62488 1.62994 1.66639 Alpha virt. eigenvalues -- 1.71661 1.77837 1.97616 2.18231 2.27639 Alpha virt. eigenvalues -- 2.48303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459644 0.391173 0.387636 0.268825 -0.041344 -0.078615 2 H 0.391173 0.500313 -0.023299 -0.049955 0.002264 0.001887 3 H 0.387636 -0.023299 0.504485 -0.048459 -0.000439 0.000911 4 C 0.268825 -0.049955 -0.048459 5.267876 0.398267 0.548321 5 H -0.041344 0.002264 -0.000439 0.398267 0.462414 -0.040420 6 C -0.078615 0.001887 0.000911 0.548321 -0.040420 5.185876 7 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396276 8 H -0.002002 0.002350 0.000067 -0.054757 0.002327 0.399824 9 C 0.246658 -0.041275 -0.044732 -0.091696 -0.000212 0.000743 10 H -0.041275 0.002894 -0.000992 -0.001499 0.001932 0.000117 11 H -0.044732 -0.000992 -0.001538 0.003914 -0.000032 -0.000048 12 C -0.091696 -0.001499 0.003914 0.001083 0.000144 0.000817 13 H -0.000212 0.001932 -0.000032 0.000144 0.000013 0.000026 14 C 0.000743 0.000117 -0.000048 0.000817 0.000026 -0.000012 15 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 16 H -0.000006 0.000006 0.000000 0.000059 0.000032 0.000002 7 8 9 10 11 12 1 C 0.002621 -0.002002 0.246658 -0.041275 -0.044732 -0.091696 2 H 0.000054 0.002350 -0.041275 0.002894 -0.000992 -0.001499 3 H -0.000063 0.000067 -0.044732 -0.000992 -0.001538 0.003914 4 C -0.051179 -0.054757 -0.091696 -0.001499 0.003914 0.001083 5 H -0.002170 0.002327 -0.000212 0.001932 -0.000032 0.000144 6 C 0.396276 0.399824 0.000743 0.000117 -0.000048 0.000817 7 H 0.467697 -0.021811 -0.000071 0.000000 0.000001 0.000007 8 H -0.021811 0.471523 -0.000006 0.000006 0.000000 0.000059 9 C -0.000071 -0.000006 5.459644 0.391173 0.387636 0.268825 10 H 0.000000 0.000006 0.391173 0.500313 -0.023299 -0.049955 11 H 0.000001 0.000000 0.387636 -0.023299 0.504485 -0.048459 12 C 0.000007 0.000059 0.268825 -0.049955 -0.048459 5.267876 13 H 0.000000 0.000032 -0.041344 0.002264 -0.000439 0.398267 14 C 0.000009 0.000002 -0.078615 0.001887 0.000911 0.548321 15 H 0.000000 0.000000 0.002621 0.000054 -0.000063 -0.051179 16 H 0.000000 0.000000 -0.002002 0.002350 0.000067 -0.054757 13 14 15 16 1 C -0.000212 0.000743 -0.000071 -0.000006 2 H 0.001932 0.000117 0.000000 0.000006 3 H -0.000032 -0.000048 0.000001 0.000000 4 C 0.000144 0.000817 0.000007 0.000059 5 H 0.000013 0.000026 0.000000 0.000032 6 C 0.000026 -0.000012 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000032 0.000002 0.000000 0.000000 9 C -0.041344 -0.078615 0.002621 -0.002002 10 H 0.002264 0.001887 0.000054 0.002350 11 H -0.000439 0.000911 -0.000063 0.000067 12 C 0.398267 0.548321 -0.051179 -0.054757 13 H 0.462414 -0.040420 -0.002170 0.002327 14 C -0.040420 5.185876 0.396276 0.399824 15 H -0.002170 0.396276 0.467697 -0.021811 16 H 0.002327 0.399824 -0.021811 0.471523 Mulliken charges: 1 1 C -0.457345 2 H 0.214029 3 H 0.222587 4 C -0.191769 5 H 0.217197 6 C -0.415714 7 H 0.208628 8 H 0.202387 9 C -0.457345 10 H 0.214029 11 H 0.222587 12 C -0.191769 13 H 0.217197 14 C -0.415714 15 H 0.208628 16 H 0.202387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020729 4 C 0.025428 6 C -0.004699 9 C -0.020729 12 C 0.025428 14 C -0.004699 APT charges: 1 1 C -0.914506 2 H 0.382153 3 H 0.501417 4 C -0.480102 5 H 0.423208 6 C -0.903234 7 H 0.595985 8 H 0.395079 9 C -0.914506 10 H 0.382153 11 H 0.501417 12 C -0.480102 13 H 0.423208 14 C -0.903234 15 H 0.595985 16 H 0.395079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030935 4 C -0.056894 6 C 0.087830 9 C -0.030935 12 C -0.056894 14 C 0.087830 Electronic spatial extent (au): = 723.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3632 Z= 0.0000 Tot= 0.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9684 YY= -38.1964 ZZ= -36.2986 XY= 0.0008 XZ= 0.4685 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1473 YY= 0.6247 ZZ= 2.5226 XY= 0.0008 XZ= 0.4685 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0052 YYY= -0.6077 ZZZ= 0.0001 XYY= -0.0036 XXY= 7.7239 XXZ= -0.0002 XZZ= 0.0002 YZZ= 1.1310 YYZ= 0.0003 XYZ= -0.7990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.2578 YYYY= -258.7174 ZZZZ= -97.6955 XXXY= 0.0636 XXXZ= 31.2809 YYYX= 0.0304 YYYZ= -0.0079 ZZZX= 23.5105 ZZZY= -0.0067 XXYY= -132.2340 XXZZ= -117.4373 YYZZ= -62.5731 XXYZ= -0.0027 YYXZ= 10.1342 ZZXY= 0.0122 N-N= 2.192294413457D+02 E-N=-9.767198685569D+02 KE= 2.312751175968D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.817 0.004 52.534 -4.808 0.001 51.830 This type of calculation cannot be archived. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 1 hours 14 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 23:38:27 2013.