Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5080. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=80,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=80,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=80,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=80,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41262 -0.00006 -0.27756 H -1.80456 -0.00031 -1.27949 C -0.97705 1.20614 0.25659 H -0.8231 1.27847 1.3173 H -1.30068 2.12559 -0.19909 C -0.97704 -1.2061 0.25692 H -1.3007 -2.12568 -0.19844 H -0.82267 -1.27798 1.31757 C 1.41262 -0.00006 0.27756 H 1.80456 -0.00031 1.27949 C 0.97704 -1.2061 -0.25692 H 0.82267 -1.27798 -1.31757 H 1.3007 -2.12568 0.19844 C 0.97705 1.20614 -0.25659 H 1.30067 2.12559 0.19909 H 0.8231 1.27847 -1.3173 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 = 80 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 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121284 0.000000 4 H 2.127376 3.056446 1.074260 0.000000 5 H 2.130038 2.437340 1.075996 1.801424 0.000000 6 C 1.389221 2.121150 2.412239 2.705767 3.378289 7 H 2.130034 2.437159 3.378283 3.756826 4.251267 8 H 2.127338 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777425 3.479587 10 H 3.574164 4.424270 3.199874 2.922547 4.043284 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023244 4.164599 13 H 3.479502 4.042786 4.036400 4.165400 4.999847 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631649 16 H 2.777426 2.922548 2.392255 3.106617 2.545277 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479500 2.776907 0.000000 10 H 3.199514 4.042785 2.921683 1.075867 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392306 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447871 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127376 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801496 0.000000 14 C 2.412238 2.705614 3.378284 0.000000 15 H 3.378289 3.756729 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756828 1.074259 1.801424 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): 4.5910528 4.0334798 2.4716187 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609673436 Hartrees. 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= 1.12D-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=4724523. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.619322408 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33711 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20678 0.27999 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88844 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09168 1.12131 1.14694 1.20029 Alpha virt. eigenvalues -- 1.26121 1.28955 1.29577 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48838 1.61270 1.62729 1.67696 Alpha virt. eigenvalues -- 1.77728 1.95845 2.00050 2.28255 2.30796 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303718 0.407704 0.438401 -0.049710 -0.044499 0.438466 2 H 0.407704 0.468727 -0.042369 0.002273 -0.002381 -0.042393 3 C 0.438401 -0.042369 5.373130 0.397082 0.387636 -0.112884 4 H -0.049710 0.002273 0.397082 0.474389 -0.024085 0.000553 5 H -0.044499 -0.002381 0.387636 -0.024085 0.471822 0.003389 6 C 0.438466 -0.042393 -0.112884 0.000553 0.003389 5.373179 7 H -0.044499 -0.002380 0.003388 -0.000042 -0.000062 0.387642 8 H -0.049718 0.002274 0.000557 0.001854 -0.000042 0.397084 9 C -0.052629 0.000009 -0.055792 -0.006382 0.001084 -0.055794 10 H 0.000009 0.000004 0.000218 0.000396 -0.000016 0.000216 11 C -0.055793 0.000216 -0.018466 0.000460 0.000187 0.093295 12 H -0.006389 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010554 14 C -0.055792 0.000218 0.093403 -0.021005 -0.010561 -0.018466 15 H 0.001084 -0.000016 -0.010561 -0.000564 -0.000292 0.000187 16 H -0.006382 0.000396 -0.021005 0.000958 -0.000564 0.000460 7 8 9 10 11 12 1 C -0.044499 -0.049718 -0.052629 0.000009 -0.055793 -0.006389 2 H -0.002380 0.002274 0.000009 0.000004 0.000216 0.000398 3 C 0.003388 0.000557 -0.055792 0.000218 -0.018466 0.000461 4 H -0.000042 0.001854 -0.006382 0.000396 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 -0.000011 6 C 0.387642 0.397084 -0.055794 0.000216 0.093295 -0.020999 7 H 0.471781 -0.024073 0.001084 -0.000016 -0.010554 -0.000562 8 H -0.024073 0.474371 -0.006389 0.000398 -0.020999 0.000958 9 C 0.001084 -0.006389 5.303718 0.407704 0.438465 -0.049718 10 H -0.000016 0.000398 0.407704 0.468727 -0.042394 0.002274 11 C -0.010554 -0.020999 0.438465 -0.042394 5.373179 0.397084 12 H -0.000562 0.000958 -0.049718 0.002274 0.397084 0.474371 13 H -0.000292 -0.000562 -0.044499 -0.002380 0.387642 -0.024073 14 C 0.000187 0.000461 0.438401 -0.042369 -0.112884 0.000557 15 H 0.000000 -0.000011 -0.044499 -0.002381 0.003389 -0.000042 16 H -0.000011 -0.000005 -0.049710 0.002273 0.000553 0.001854 13 14 15 16 1 C 0.001084 -0.055792 0.001084 -0.006382 2 H -0.000016 0.000218 -0.000016 0.000396 3 C 0.000187 0.093403 -0.010561 -0.021005 4 H -0.000011 -0.021005 -0.000564 0.000958 5 H 0.000000 -0.010561 -0.000292 -0.000564 6 C -0.010554 -0.018466 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000562 0.000461 -0.000011 -0.000005 9 C -0.044499 0.438401 -0.044499 -0.049710 10 H -0.002380 -0.042369 -0.002381 0.002273 11 C 0.387642 -0.112884 0.003389 0.000553 12 H -0.024073 0.000557 -0.000042 0.001854 13 H 0.471780 0.003388 -0.000062 -0.000042 14 C 0.003388 5.373129 0.387636 0.397082 15 H -0.000062 0.387636 0.471822 -0.024085 16 H -0.000042 0.397082 -0.024085 0.474388 Mulliken charges: 1 1 C -0.225055 2 H 0.207336 3 C -0.433386 4 H 0.223838 5 H 0.218394 6 C -0.433381 7 H 0.218411 8 H 0.223842 9 C -0.225054 10 H 0.207336 11 C -0.433380 12 H 0.223842 13 H 0.218411 14 C -0.433386 15 H 0.218394 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008845 6 C 0.008873 9 C -0.017718 11 C 0.008873 14 C 0.008846 APT charges: 1 1 C -0.373626 2 H 0.467515 3 C -0.980437 4 H 0.401649 5 H 0.531790 6 C -0.980235 7 H 0.531829 8 H 0.401515 9 C -0.373627 10 H 0.467515 11 C -0.980234 12 H 0.401515 13 H 0.531829 14 C -0.980437 15 H 0.531790 16 H 0.401650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093888 3 C -0.046997 6 C -0.046892 9 C 0.093888 11 C -0.046891 14 C -0.046997 Electronic spatial extent (au): = 569.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6433 ZZ= -36.8759 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6661 YYYY= -308.2230 ZZZZ= -86.4902 XXXY= 0.0000 XXXZ= 13.2431 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6535 ZZZY= 0.0000 XXYY= -111.4926 XXZZ= -73.4636 YYZZ= -68.8156 XXYZ= 0.0000 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317609673436D+02 E-N=-1.001863072768D+03 KE= 2.312271568060D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.872 0.000 69.185 7.398 0.000 45.875 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 0.000030439 -0.000046244 -0.000031794 2 1 0.000009945 0.000014671 0.000008705 3 6 0.000014131 0.000096442 0.000018523 4 1 0.000009556 -0.000022816 -0.000013192 5 1 -0.000006482 0.000006290 0.000007293 6 6 -0.000017024 -0.000034836 0.000001320 7 1 -0.000006929 -0.000019122 0.000009473 8 1 0.000004074 0.000005573 0.000000145 9 6 -0.000029548 -0.000045680 0.000032670 10 1 -0.000010226 0.000014865 -0.000009337 11 6 0.000016363 -0.000036317 -0.000001642 12 1 -0.000003955 0.000005546 -0.000000060 13 1 0.000006897 -0.000018475 -0.000009722 14 6 -0.000014052 0.000097191 -0.000017395 15 1 0.000006391 0.000005865 -0.000007507 16 1 -0.000009581 -0.000022953 0.000012519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097191 RMS 0.000026887 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 0.3144 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 -1.412616 0.006884 -0.277563 2 1 0 -1.804552 0.002571 -1.279497 3 6 0 -0.999825 1.202659 0.259810 4 1 0 -0.812556 1.276066 1.314502 5 1 0 -1.300595 2.126707 -0.201250 6 6 0 -0.954263 -1.209581 0.253692 7 1 0 -1.300789 -2.124561 -0.196270 8 1 0 -0.833206 -1.280375 1.320375 9 6 0 1.412616 0.006886 0.277563 10 1 0 1.804551 0.002573 1.279498 11 6 0 0.954266 -1.209579 -0.253691 12 1 0 0.833208 -1.280373 -1.320374 13 1 0 1.300792 -2.124560 0.196271 14 6 0 0.999823 1.202660 -0.259811 15 1 0 1.300592 2.126709 0.201250 16 1 0 0.812554 1.276068 -1.314501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.374425 2.111223 0.000000 4 H 2.122632 3.055270 1.073700 0.000000 5 H 2.124152 2.434859 1.075595 1.805346 0.000000 6 C 1.404317 2.131425 2.412678 2.706259 3.384927 7 H 2.135924 2.439641 3.371792 3.753007 4.251270 8 H 2.132172 3.057580 2.705183 2.556531 3.760585 9 C 2.879254 3.574160 2.692593 2.763593 3.476264 10 H 3.574161 4.424261 3.216286 2.910714 4.043080 11 C 2.661294 3.183184 3.146593 3.429187 4.027152 12 H 2.790737 2.933495 3.467339 4.023244 4.172978 13 H 3.482837 4.042986 4.045647 4.157034 4.999850 14 C 2.692593 3.216285 2.066058 2.401784 2.479761 15 H 3.476265 4.043079 2.479760 2.535412 2.632144 16 H 2.763594 2.910715 2.401783 3.090734 2.535412 6 7 8 9 10 6 C 0.000000 7 H 1.076909 0.000000 8 H 1.075862 1.797636 0.000000 9 C 2.661292 3.482836 2.790737 0.000000 10 H 3.183183 4.042985 2.933495 1.075875 0.000000 11 C 1.974822 2.434289 2.382803 1.404316 2.131424 12 H 2.382803 2.555427 3.122578 2.132171 3.057580 13 H 2.434288 2.631029 2.555427 2.135925 2.439642 14 C 3.146592 4.045646 3.467340 1.374425 2.111225 15 H 4.027151 4.999849 4.172978 2.124152 2.434860 16 H 3.429187 4.157034 4.023245 2.122632 3.055271 11 12 13 14 15 11 C 0.000000 12 H 1.075862 0.000000 13 H 1.076910 1.797637 0.000000 14 C 2.412677 2.705182 3.371792 0.000000 15 H 3.384927 3.760584 4.251271 1.075595 0.000000 16 H 2.706260 2.556531 3.753009 1.073699 1.805346 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): 4.5909592 4.0326486 2.4712904 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7597852654 Hartrees. 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000000 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=4724551. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.620544048 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000029240 0.003508073 -0.000384886 2 1 -0.000039556 0.000148041 0.000023364 3 6 -0.012536184 -0.001129323 0.002211360 4 1 0.000502497 -0.000183092 -0.000510345 5 1 -0.000065930 -0.000083532 -0.000003192 6 6 0.012662711 -0.002372713 -0.001545127 7 1 -0.000002470 0.000174271 0.000175252 8 1 -0.000395448 -0.000061753 -0.000252516 9 6 0.000030130 0.003508618 0.000385746 10 1 0.000039278 0.000148235 -0.000023998 11 6 -0.012663375 -0.002374206 0.001544821 12 1 0.000395564 -0.000061780 0.000252599 13 1 0.000002438 0.000174914 -0.000175499 14 6 0.012536269 -0.001128566 -0.002210237 15 1 0.000065844 -0.000083957 0.000002978 16 1 -0.000502529 -0.000183231 0.000509681 ------------------------------------------------------------------- Cartesian Forces: Max 0.012663375 RMS 0.003791530 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 = 0.000006087 at pt 1 Maximum DWI gradient std dev = 0.024456635 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412526 0.013389 -0.278040 2 1 0 -1.806057 0.005335 -1.279274 3 6 0 -1.022612 1.200050 0.263201 4 1 0 -0.801091 1.273198 1.310360 5 1 0 -1.303151 2.127706 -0.202135 6 6 0 -0.931340 -1.213495 0.250325 7 1 0 -1.301312 -2.123324 -0.193503 8 1 0 -0.841121 -1.282277 1.321371 9 6 0 1.412526 0.013391 0.278041 10 1 0 1.806055 0.005338 1.279274 11 6 0 0.931342 -1.213493 -0.250325 12 1 0 0.841124 -1.282276 -1.321371 13 1 0 1.301316 -2.123322 0.193503 14 6 0 1.022610 1.200051 -0.263202 15 1 0 1.303147 2.127708 0.202134 16 1 0 0.801089 1.273199 -1.310361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361300 2.102464 0.000000 4 H 2.117543 3.053463 1.072830 0.000000 5 H 2.118504 2.432611 1.075074 1.808283 0.000000 6 C 1.419843 2.142510 2.415304 2.706341 3.392135 7 H 2.141275 2.442306 3.366165 3.748091 4.251039 8 H 2.136205 3.058169 2.704553 2.555813 3.763313 9 C 2.879261 3.575551 2.708925 2.748253 3.475024 10 H 3.575550 4.426457 3.234362 2.899249 4.045513 11 C 2.645700 3.168222 3.147513 3.408915 4.019812 12 H 2.801111 2.944024 3.485157 4.019120 4.180739 13 H 3.486090 4.044257 4.055897 4.147750 5.001101 14 C 2.708925 3.234363 2.111880 2.409841 2.504683 15 H 3.475024 4.045513 2.504682 2.527087 2.637464 16 H 2.748254 2.899250 2.409841 3.071670 2.527087 6 7 8 9 10 6 C 0.000000 7 H 1.077799 0.000000 8 H 1.077037 1.792757 0.000000 9 C 2.645699 3.486089 2.801110 0.000000 10 H 3.168221 4.044256 2.944023 1.075825 0.000000 11 C 1.928792 2.411590 2.369934 1.419843 2.142510 12 H 2.369934 2.563100 3.132736 2.136205 3.058169 13 H 2.411590 2.631244 2.563099 2.141275 2.442306 14 C 3.147513 4.055896 3.485157 1.361300 2.102464 15 H 4.019812 5.001100 4.180738 2.118504 2.432611 16 H 3.408914 4.147750 4.019120 2.117543 3.053463 11 12 13 14 15 11 C 0.000000 12 H 1.077037 0.000000 13 H 1.077799 1.792757 0.000000 14 C 2.415304 2.704553 3.366165 0.000000 15 H 3.392135 3.763312 4.251039 1.075074 0.000000 16 H 2.706340 2.555812 3.748091 1.072830 1.808283 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): 4.5883352 4.0304586 2.4694549 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7420586175 Hartrees. 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000009 0.000000 Rot= 1.000000 0.000000 -0.000049 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623962228 A.U. after 10 cycles NFock= 10 Conv=0.64D-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=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.63D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000004956 0.005632001 -0.000702830 2 1 -0.000160939 0.000213785 0.000033460 3 6 -0.022673706 -0.001870475 0.003950168 4 1 0.000829709 -0.000256762 -0.000676270 5 1 -0.000352581 -0.000017013 0.000006755 6 6 0.022878172 -0.003820727 -0.003346580 7 1 0.000087193 0.000252579 0.000249727 8 1 -0.000529890 -0.000133428 -0.000223005 9 6 -0.000004868 0.005632056 0.000702797 10 1 0.000160954 0.000213785 -0.000033464 11 6 -0.022878256 -0.003820803 0.003346562 12 1 0.000529889 -0.000133431 0.000223032 13 1 -0.000087204 0.000252602 -0.000249731 14 6 0.022673697 -0.001870405 -0.003950130 15 1 0.000352579 -0.000016998 -0.000006758 16 1 -0.000829705 -0.000256765 0.000676266 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878256 RMS 0.006820662 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 = 0.000017046 at pt 18 Maximum DWI gradient std dev = 0.017256178 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412451 0.018973 -0.278734 2 1 0 -1.808517 0.007499 -1.278881 3 6 0 -1.045554 1.198119 0.266898 4 1 0 -0.790816 1.270583 1.305777 5 1 0 -1.309001 2.128547 -0.202005 6 6 0 -0.908258 -1.217171 0.246669 7 1 0 -1.300175 -2.121791 -0.191164 8 1 0 -0.846403 -1.283937 1.321084 9 6 0 1.412450 0.018975 0.278734 10 1 0 1.808516 0.007502 1.278882 11 6 0 0.908260 -1.217169 -0.246669 12 1 0 0.846405 -1.283935 -1.321083 13 1 0 1.300178 -2.121788 0.191164 14 6 0 1.045552 1.198120 -0.266898 15 1 0 1.308997 2.128549 0.202005 16 1 0 0.790814 1.270584 -1.305778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350079 2.095023 0.000000 4 H 2.112731 3.051484 1.072107 0.000000 5 H 2.113502 2.430642 1.074696 1.810532 0.000000 6 C 1.434682 2.153506 2.419273 2.706367 3.399372 7 H 2.145494 2.444466 3.361019 3.742790 4.250360 8 H 2.139486 3.058314 2.703991 2.555170 3.765480 9 C 2.879382 3.577839 2.726225 2.734177 3.476737 10 H 3.577838 4.430020 3.253828 2.890090 4.051021 11 C 2.629596 3.153752 3.148771 3.389080 4.013983 12 H 2.808290 2.952659 3.501683 4.013285 4.188454 13 H 3.487409 4.044612 4.065708 4.137971 5.002774 14 C 2.726225 3.253828 2.158162 2.418844 2.532553 15 H 3.476737 4.051021 2.532552 2.522624 2.648988 16 H 2.734177 2.890091 2.418844 3.053158 2.522625 6 7 8 9 10 6 C 0.000000 7 H 1.078719 0.000000 8 H 1.078262 1.787401 0.000000 9 C 2.629595 3.487409 2.808289 0.000000 10 H 3.153751 4.044611 2.952658 1.075776 0.000000 11 C 1.882317 2.387175 2.353964 1.434681 2.153506 12 H 2.353964 2.566423 3.137936 2.139486 3.058314 13 H 2.387175 2.628310 2.566422 2.145494 2.444466 14 C 3.148770 4.065707 3.501683 1.350079 2.095023 15 H 4.013982 5.002774 4.188453 2.113502 2.430642 16 H 3.389079 4.137971 4.013285 2.112731 3.051484 11 12 13 14 15 11 C 0.000000 12 H 1.078262 0.000000 13 H 1.078719 1.787401 0.000000 14 C 2.419273 2.703991 3.361019 0.000000 15 H 3.399372 3.765480 4.250360 1.074696 0.000000 16 H 2.706367 2.555170 3.742790 1.072107 1.810532 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): 4.5849742 4.0264336 2.4665796 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7196721313 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 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=4724465. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.628952743 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000106836 0.006010881 -0.001176999 2 1 -0.000312699 0.000203249 0.000058167 3 6 -0.029234057 -0.001581899 0.005338871 4 1 0.000921148 -0.000292978 -0.000776771 5 1 -0.000880444 0.000032912 0.000126340 6 6 0.029358557 -0.004494476 -0.004764631 7 1 0.000286953 0.000272180 0.000262173 8 1 -0.000355958 -0.000149905 -0.000300491 9 6 -0.000106779 0.006010901 0.001176961 10 1 0.000312710 0.000203251 -0.000058172 11 6 -0.029358612 -0.004494510 0.004764645 12 1 0.000355951 -0.000149908 0.000300493 13 1 -0.000286957 0.000272182 -0.000262170 14 6 0.029234058 -0.001581820 -0.005338845 15 1 0.000880442 0.000032917 -0.000126342 16 1 -0.000921151 -0.000292978 0.000776770 ------------------------------------------------------------------- Cartesian Forces: Max 0.029358612 RMS 0.008734341 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 = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010887074 at pt 25 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412293 0.023449 -0.279682 2 1 0 -1.811959 0.008893 -1.278303 3 6 0 -1.068682 1.196957 0.270948 4 1 0 -0.782341 1.268273 1.301049 5 1 0 -1.319393 2.129363 -0.200392 6 6 0 -0.885190 -1.220496 0.242694 7 1 0 -1.296924 -2.120238 -0.189266 8 1 0 -0.848442 -1.285255 1.319546 9 6 0 1.412292 0.023451 0.279682 10 1 0 1.811958 0.008896 1.278304 11 6 0 0.885192 -1.220495 -0.242694 12 1 0 0.848445 -1.285254 -1.319546 13 1 0 1.296927 -2.120235 0.189267 14 6 0 1.068680 1.196959 -0.270948 15 1 0 1.319389 2.129365 0.200391 16 1 0 0.782339 1.268273 -1.301050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341038 2.089052 0.000000 4 H 2.108349 3.049461 1.071534 0.000000 5 H 2.109453 2.429178 1.074429 1.812243 0.000000 6 C 1.448486 2.164193 2.424572 2.706412 3.406818 7 H 2.148692 2.446315 3.356735 3.737357 4.249674 8 H 2.142000 3.058105 2.703598 2.554450 3.767177 9 C 2.879439 3.580968 2.744527 2.721982 3.482447 10 H 3.580967 4.434977 3.274804 2.883910 4.060576 11 C 2.612891 3.139826 3.150480 3.370129 4.010428 12 H 2.811575 2.958761 3.516592 4.005930 4.196622 13 H 3.486426 4.043776 4.075113 4.128124 5.005602 14 C 2.744527 3.274805 2.204987 2.429514 2.564615 15 H 3.482447 4.060577 2.564614 2.523925 2.669045 16 H 2.721983 2.883911 2.429515 3.036304 2.523926 6 7 8 9 10 6 C 0.000000 7 H 1.079652 0.000000 8 H 1.079424 1.781810 0.000000 9 C 2.612891 3.486426 2.811574 0.000000 10 H 3.139825 4.043776 2.958760 1.075728 0.000000 11 C 1.835716 2.360937 2.334582 1.448486 2.164193 12 H 2.334582 2.564632 3.137552 2.142000 3.058105 13 H 2.360937 2.621326 2.564631 2.148692 2.446316 14 C 3.150480 4.075113 3.516591 1.341038 2.089052 15 H 4.010427 5.005602 4.196621 2.109453 2.429179 16 H 3.370129 4.128123 4.005930 2.108349 3.049461 11 12 13 14 15 11 C 0.000000 12 H 1.079424 0.000000 13 H 1.079652 1.781810 0.000000 14 C 2.424572 2.703597 3.356735 0.000000 15 H 3.406818 3.767176 4.249674 1.074429 0.000000 16 H 2.706412 2.554450 3.737357 1.071534 1.812243 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): 4.5807604 4.0202612 2.4625708 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6866956951 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.634817748 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000280921 0.005141628 -0.001601741 2 1 -0.000460852 0.000112699 0.000086654 3 6 -0.032432752 -0.000853354 0.006272776 4 1 0.000773458 -0.000259183 -0.000795901 5 1 -0.001562227 0.000067780 0.000310534 6 6 0.032021993 -0.004346264 -0.005685147 7 1 0.000570973 0.000262027 0.000219543 8 1 -0.000003330 -0.000125363 -0.000399827 9 6 -0.000280876 0.005141643 0.001601707 10 1 0.000460863 0.000112701 -0.000086659 11 6 -0.032022035 -0.004346302 0.005685164 12 1 0.000003323 -0.000125365 0.000399829 13 1 -0.000570976 0.000262028 -0.000219542 14 6 0.032432754 -0.000853276 -0.006272759 15 1 0.001562225 0.000067785 -0.000310533 16 1 -0.000773460 -0.000259182 0.000795903 ------------------------------------------------------------------- Cartesian Forces: Max 0.032432754 RMS 0.009579388 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007886537 at pt 25 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412011 0.026799 -0.280850 2 1 0 -1.816384 0.009268 -1.277491 3 6 0 -1.092056 1.196452 0.275334 4 1 0 -0.776254 1.266543 1.296418 5 1 0 -1.335260 2.130106 -0.197098 6 6 0 -0.862470 -1.223334 0.238463 7 1 0 -1.291324 -2.118796 -0.187896 8 1 0 -0.847175 -1.286168 1.316980 9 6 0 1.412011 0.026801 0.280850 10 1 0 1.816383 0.009271 1.277492 11 6 0 0.862472 -1.223333 -0.238463 12 1 0 0.847177 -1.286166 -1.316980 13 1 0 1.291327 -2.118794 0.187896 14 6 0 1.092054 1.196454 -0.275334 15 1 0 1.335256 2.130108 0.197098 16 1 0 0.776252 1.266544 -1.296418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.334092 2.084544 0.000000 4 H 2.104501 3.047560 1.071100 0.000000 5 H 2.106373 2.428309 1.074267 1.813510 0.000000 6 C 1.460997 2.174253 2.430933 2.706694 3.414499 7 H 2.150996 2.447767 3.353380 3.732158 4.249139 8 H 2.143824 3.057581 2.703404 2.553778 3.768499 9 C 2.879342 3.584867 2.763777 2.712350 3.492825 10 H 3.584866 4.441277 3.297384 2.881468 4.074950 11 C 2.595747 3.126525 3.152702 3.352725 4.009650 12 H 2.810939 2.962139 3.529799 3.997712 4.205721 13 H 3.483006 4.041519 4.083995 4.118764 5.010023 14 C 2.763777 3.297384 2.252459 2.442517 2.601861 15 H 3.492825 4.074950 2.601861 2.532336 2.699454 16 H 2.712350 2.881469 2.442517 3.022097 2.532336 6 7 8 9 10 6 C 0.000000 7 H 1.080531 0.000000 8 H 1.080454 1.776285 0.000000 9 C 2.595747 3.483006 2.810938 0.000000 10 H 3.126524 4.041519 2.962138 1.075695 0.000000 11 C 1.789660 2.333077 2.312194 1.460997 2.174253 12 H 2.312194 2.557594 3.131864 2.143824 3.057581 13 H 2.333077 2.609848 2.557594 2.150996 2.447767 14 C 3.152701 4.083995 3.529799 1.334092 2.084544 15 H 4.009650 5.010023 4.205720 2.106373 2.428309 16 H 3.352725 4.118764 3.997712 2.104501 3.047560 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 H 1.080531 1.776285 0.000000 14 C 2.430933 2.703404 3.353380 0.000000 15 H 3.414499 3.768499 4.249139 1.074267 0.000000 16 H 2.706693 2.553778 3.732158 1.071100 1.813510 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): 4.5761690 4.0112217 2.4573557 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6409888336 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.640969176 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700917. 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= 5.89D-02 8.66D-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= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.98D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000483492 0.003724072 -0.001861631 2 1 -0.000579310 -0.000024791 0.000119172 3 6 -0.033106937 -0.000155827 0.006703106 4 1 0.000471037 -0.000167360 -0.000741467 5 1 -0.002272434 0.000072216 0.000510531 6 6 0.031428444 -0.003596191 -0.006012727 7 1 0.000841031 0.000224185 0.000151060 8 1 0.000370464 -0.000076332 -0.000466412 9 6 -0.000483455 0.003724084 0.001861601 10 1 0.000579319 -0.000024789 -0.000119176 11 6 -0.031428479 -0.003596230 0.006012743 12 1 -0.000370471 -0.000076334 0.000466413 13 1 -0.000841033 0.000224185 -0.000151059 14 6 0.033106939 -0.000155752 -0.006703092 15 1 0.002272433 0.000072222 -0.000510530 16 1 -0.000471039 -0.000167358 0.000741468 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106939 RMS 0.009581119 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= -0.0033273974 Current lowest Hessian eigenvalue = 0.0004323140 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011634 at pt 45 Maximum DWI gradient std dev = 0.006456010 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57122 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411599 0.029108 -0.282178 2 1 0 -1.821773 0.008427 -1.276374 3 6 0 -1.115826 1.196410 0.280007 4 1 0 -0.773013 1.265665 1.292078 5 1 0 -1.357360 2.130612 -0.192035 6 6 0 -0.840581 -1.225567 0.234126 7 1 0 -1.283562 -2.117552 -0.187024 8 1 0 -0.842967 -1.286599 1.313716 9 6 0 1.411599 0.029110 0.282179 10 1 0 1.821772 0.008431 1.276374 11 6 0 0.840583 -1.225566 -0.234126 12 1 0 0.842970 -1.286598 -1.313716 13 1 0 1.283565 -2.117550 0.187024 14 6 0 1.115824 1.196412 -0.280007 15 1 0 1.357356 2.130614 0.192034 16 1 0 0.773012 1.265666 -1.292078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328958 2.081342 0.000000 4 H 2.101225 3.045897 1.070796 0.000000 5 H 2.104136 2.427991 1.074195 1.814438 0.000000 6 C 1.472020 2.183367 2.437999 2.707410 3.422370 7 H 2.152579 2.448702 3.350910 3.727541 4.248808 8 H 2.145066 3.056750 2.703395 2.553315 3.769512 9 C 2.879053 3.589458 2.783966 2.705826 3.508321 10 H 3.589457 4.448814 3.321675 2.883366 4.094723 11 C 2.578534 3.114026 3.155604 3.337548 4.012064 12 H 2.806819 2.962995 3.541491 3.989437 4.216271 13 H 3.477384 4.037875 4.092438 4.110572 5.016478 14 C 2.783966 3.321675 2.300842 2.458445 2.645204 15 H 3.508321 4.094723 2.645204 2.548863 2.741749 16 H 2.705826 2.883366 2.458445 3.011321 2.548864 6 7 8 9 10 6 C 0.000000 7 H 1.081312 0.000000 8 H 1.081317 1.771109 0.000000 9 C 2.578534 3.477384 2.806819 0.000000 10 H 3.114026 4.037875 2.962994 1.075683 0.000000 11 C 1.745157 2.304311 2.287768 1.472020 2.183367 12 H 2.287768 2.545988 3.121824 2.145066 3.056750 13 H 2.304311 2.594235 2.545988 2.152579 2.448702 14 C 3.155603 4.092438 3.541491 1.328958 2.081342 15 H 4.012063 5.016478 4.216271 2.104136 2.427991 16 H 3.337547 4.110572 3.989437 2.101225 3.045897 11 12 13 14 15 11 C 0.000000 12 H 1.081317 0.000000 13 H 1.081312 1.771109 0.000000 14 C 2.437999 2.703394 3.350910 0.000000 15 H 3.422370 3.769512 4.248808 1.074195 0.000000 16 H 2.707409 2.553314 3.727540 1.070796 1.814438 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): 4.5718526 3.9981368 2.4507443 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5778165784 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646976927 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000620142 0.002298276 -0.001917464 2 1 -0.000655904 -0.000172967 0.000153603 3 6 -0.032127791 0.000251418 0.006667570 4 1 0.000106774 -0.000041706 -0.000640260 5 1 -0.002896207 0.000033314 0.000683852 6 6 0.028302642 -0.002528092 -0.005715945 7 1 0.001006337 0.000174312 0.000088952 8 1 0.000642562 -0.000014581 -0.000472618 9 6 -0.000620110 0.002298285 0.001917437 10 1 0.000655912 -0.000172965 -0.000153607 11 6 -0.028302672 -0.002528129 0.005715961 12 1 -0.000642569 -0.000014583 0.000472619 13 1 -0.001006339 0.000174312 -0.000088951 14 6 0.032127793 0.000251489 -0.006667558 15 1 0.002896206 0.000033321 -0.000683850 16 1 -0.000106776 -0.000041704 0.000640261 ------------------------------------------------------------------- Cartesian Forces: Max 0.032127793 RMS 0.008985203 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 = 0.000008718 at pt 33 Maximum DWI gradient std dev = 0.005516759 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88539 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411115 0.030516 -0.283596 2 1 0 -1.828106 0.006244 -1.274881 3 6 0 -1.140249 1.196603 0.284909 4 1 0 -0.772984 1.265879 1.288163 5 1 0 -1.386284 2.130594 -0.185215 6 6 0 -0.820171 -1.227102 0.229920 7 1 0 -1.274271 -2.116515 -0.186489 8 1 0 -0.836578 -1.286445 1.310169 9 6 0 1.411115 0.030518 0.283596 10 1 0 1.828105 0.006248 1.274881 11 6 0 0.820173 -1.227100 -0.229920 12 1 0 0.836580 -1.286443 -1.310169 13 1 0 1.274275 -2.116512 0.186490 14 6 0 1.140247 1.196605 -0.284909 15 1 0 1.386281 2.130596 0.185215 16 1 0 0.772982 1.265879 -1.288163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325264 2.079193 0.000000 4 H 2.098514 3.044528 1.070608 0.000000 5 H 2.102528 2.428052 1.074192 1.815135 0.000000 6 C 1.481390 2.191233 2.445367 2.708700 3.430298 7 H 2.153578 2.448966 3.349168 3.723771 4.248585 8 H 2.145825 3.055594 2.703498 2.553210 3.770213 9 C 2.878661 3.594717 2.805212 2.702879 3.529241 10 H 3.594717 4.457484 3.347853 2.890071 4.120319 11 C 2.561860 3.102654 3.159532 3.325307 4.018030 12 H 2.800065 2.961898 3.552132 3.982006 4.228805 13 H 3.470163 4.033171 4.100774 4.104330 5.025401 14 C 2.805212 3.347853 2.350607 2.477864 2.695484 15 H 3.529241 4.120319 2.695484 2.574229 2.797201 16 H 2.702880 2.890072 2.477864 3.004575 2.574230 6 7 8 9 10 6 C 0.000000 7 H 1.081970 0.000000 8 H 1.082002 1.766516 0.000000 9 C 2.561860 3.470163 2.800065 0.000000 10 H 3.102654 4.033170 2.961897 1.075693 0.000000 11 C 1.703579 2.275882 2.262790 1.481390 2.191233 12 H 2.262790 2.531278 3.108959 2.145825 3.055594 13 H 2.275882 2.575695 2.531278 2.153578 2.448966 14 C 3.159532 4.100774 3.552132 1.325264 2.079193 15 H 4.018029 5.025401 4.228805 2.102528 2.428052 16 H 3.325307 4.104330 3.982006 2.098514 3.044528 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081970 1.766516 0.000000 14 C 2.445366 2.703497 3.349168 0.000000 15 H 3.430298 3.770212 4.248585 1.074192 0.000000 16 H 2.708700 2.553210 3.723771 1.070608 1.815135 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): 4.5685266 3.9792621 2.4423549 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4857558652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652552087 A.U. after 11 cycles NFock= 11 Conv=0.16D-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=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574835 0.001141196 -0.001788679 2 1 -0.000688734 -0.000302071 0.000184444 3 6 -0.030167598 0.000330327 0.006259018 4 1 -0.000249860 0.000090772 -0.000518787 5 1 -0.003348961 -0.000053182 0.000803147 6 6 0.023398249 -0.001388863 -0.004853741 7 1 0.001016888 0.000129299 0.000055504 8 1 0.000754004 0.000052497 -0.000416685 9 6 -0.000574809 0.001141203 0.001788655 10 1 0.000688742 -0.000302069 -0.000184447 11 6 -0.023398275 -0.001388894 0.004853756 12 1 -0.000754010 0.000052495 0.000416686 13 1 -0.001016890 0.000129298 -0.000055504 14 6 0.030167600 0.000330392 -0.006259009 15 1 0.003348961 -0.000053175 -0.000803145 16 1 0.000249857 0.000090775 0.000518788 ------------------------------------------------------------------- Cartesian Forces: Max 0.030167600 RMS 0.008015008 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005026366 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19950 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410732 0.031177 -0.285025 2 1 0 -1.835362 0.002672 -1.272972 3 6 0 -1.165633 1.196811 0.289976 4 1 0 -0.776509 1.267368 1.284770 5 1 0 -1.422375 2.129661 -0.176776 6 6 0 -0.802073 -1.227868 0.226161 7 1 0 -1.264490 -2.115615 -0.185999 8 1 0 -0.829052 -1.285553 1.306803 9 6 0 1.410732 0.031179 0.285025 10 1 0 1.835361 0.002675 1.272973 11 6 0 0.802075 -1.227867 -0.226161 12 1 0 0.829055 -1.285552 -1.306803 13 1 0 1.264493 -2.115613 0.186000 14 6 0 1.165631 1.196813 -0.289976 15 1 0 1.422371 2.129664 0.176775 16 1 0 0.776507 1.267368 -1.284771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322650 2.077814 0.000000 4 H 2.096345 3.043464 1.070520 0.000000 5 H 2.101307 2.428227 1.074236 1.815712 0.000000 6 C 1.488949 2.197570 2.452614 2.710629 3.438042 7 H 2.154045 2.448376 3.347909 3.721003 4.248221 8 H 2.146170 3.054083 2.703582 2.553556 3.770507 9 C 2.878474 3.600735 2.827787 2.704011 3.555753 10 H 3.600734 4.467219 3.376124 2.901974 4.151950 11 C 2.546600 3.092913 3.165018 3.316781 4.027854 12 H 2.791854 2.959693 3.562388 3.976366 4.243769 13 H 3.462283 4.028006 4.109560 4.100920 5.037184 14 C 2.827787 3.376124 2.402320 2.501342 2.753325 15 H 3.555753 4.151950 2.753325 2.608885 2.866632 16 H 2.704011 2.901975 2.501343 3.002399 2.608886 6 7 8 9 10 6 C 0.000000 7 H 1.082497 0.000000 8 H 1.082517 1.762688 0.000000 9 C 2.546600 3.462282 2.791854 0.000000 10 H 3.092913 4.028006 2.959692 1.075715 0.000000 11 C 1.666699 2.249533 2.239170 1.488949 2.197570 12 H 2.239171 2.515578 3.095199 2.146170 3.054083 13 H 2.249533 2.556196 2.515578 2.154045 2.448376 14 C 3.165017 4.109559 3.562388 1.322649 2.077814 15 H 4.027854 5.037184 4.243769 2.101307 2.428227 16 H 3.316781 4.100920 3.976366 2.096345 3.043464 11 12 13 14 15 11 C 0.000000 12 H 1.082517 0.000000 13 H 1.082497 1.762688 0.000000 14 C 2.452614 2.703582 3.347909 0.000000 15 H 3.438042 3.770507 4.248221 1.074236 0.000000 16 H 2.710628 2.553556 3.721003 1.070520 1.815712 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): 4.5668774 3.9523618 2.4316013 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3440226719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 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=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657529285 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000251223 0.000339617 -0.001524489 2 1 -0.000682538 -0.000392496 0.000204307 3 6 -0.027682771 0.000174173 0.005587724 4 1 -0.000557022 0.000206092 -0.000395630 5 1 -0.003578182 -0.000178799 0.000856164 6 6 0.017574298 -0.000366595 -0.003599608 7 1 0.000876644 0.000098712 0.000058563 8 1 0.000709872 0.000119269 -0.000314925 9 6 -0.000251201 0.000339624 0.001524469 10 1 0.000682545 -0.000392494 -0.000204311 11 6 -0.017574321 -0.000366618 0.003599621 12 1 -0.000709877 0.000119267 0.000314926 13 1 -0.000876645 0.000098712 -0.000058563 14 6 0.027682773 0.000174233 -0.005587717 15 1 0.003578183 -0.000178792 -0.000856162 16 1 0.000557020 0.000206095 0.000395631 ------------------------------------------------------------------- Cartesian Forces: Max 0.027682773 RMS 0.006886513 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004926388 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51352 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410771 0.031244 -0.286374 2 1 0 -1.843473 -0.002211 -1.270686 3 6 0 -1.192163 1.196849 0.295103 4 1 0 -0.783905 1.270205 1.281990 5 1 0 -1.465319 2.127398 -0.167052 6 6 0 -0.787193 -1.227837 0.223199 7 1 0 -1.255502 -2.114740 -0.185162 8 1 0 -0.821564 -1.283747 1.304087 9 6 0 1.410771 0.031247 0.286374 10 1 0 1.843473 -0.002208 1.270686 11 6 0 0.787195 -1.227836 -0.223198 12 1 0 0.821567 -1.283746 -1.304087 13 1 0 1.255506 -2.114738 0.185162 14 6 0 1.192161 1.196851 -0.295103 15 1 0 1.465315 2.127400 0.167051 16 1 0 0.783903 1.270206 -1.281990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320810 2.076932 0.000000 4 H 2.094696 3.042677 1.070515 0.000000 5 H 2.100255 2.428218 1.074300 1.816267 0.000000 6 C 1.494590 2.202176 2.459324 2.713165 3.445251 7 H 2.153974 2.446805 3.346833 3.719247 4.247362 8 H 2.146144 3.052227 2.703470 2.554326 3.770223 9 C 2.879087 3.607722 2.852012 2.709773 3.587665 10 H 3.607722 4.477962 3.406550 2.919293 4.189321 11 C 2.533837 3.085418 3.172632 3.312726 4.041605 12 H 2.783572 2.957344 3.572935 3.973411 4.261291 13 H 3.454941 4.023175 4.119439 4.101228 5.051996 14 C 2.852012 3.406550 2.456286 2.529315 2.818601 15 H 3.587665 4.189321 2.818601 2.652708 2.949617 16 H 2.709773 2.919294 2.529316 3.005330 2.652709 6 7 8 9 10 6 C 0.000000 7 H 1.082898 0.000000 8 H 1.082880 1.759749 0.000000 9 C 2.533837 3.454941 2.783572 0.000000 10 H 3.085417 4.023175 2.957344 1.075742 0.000000 11 C 1.636450 2.227254 2.218972 1.494590 2.202176 12 H 2.218972 2.501352 3.082605 2.146144 3.052227 13 H 2.227254 2.538169 2.501352 2.153974 2.446805 14 C 3.172632 4.119439 3.572935 1.320810 2.076932 15 H 4.041604 5.051996 4.261290 2.100255 2.428218 16 H 3.312726 4.101228 3.973411 2.094696 3.042677 11 12 13 14 15 11 C 0.000000 12 H 1.082879 0.000000 13 H 1.082898 1.759749 0.000000 14 C 2.459324 2.703470 3.346833 0.000000 15 H 3.445251 3.770223 4.247362 1.074300 0.000000 16 H 2.713165 2.554325 3.719246 1.070515 1.816267 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): 4.5674702 3.9153147 2.4178530 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1256979965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661862312 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-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= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372760 -0.000127922 -0.001185742 2 1 -0.000646959 -0.000435911 0.000207025 3 6 -0.024982682 -0.000079399 0.004765211 4 1 -0.000792705 0.000286149 -0.000281794 5 1 -0.003566627 -0.000320203 0.000843174 6 6 0.011872671 0.000415363 -0.002239677 7 1 0.000643531 0.000082695 0.000091603 8 1 0.000565959 0.000179202 -0.000196116 9 6 0.000372776 -0.000127916 0.001185725 10 1 0.000646965 -0.000435910 -0.000207028 11 6 -0.011872691 0.000415347 0.002239688 12 1 -0.000565963 0.000179201 0.000196117 13 1 -0.000643532 0.000082695 -0.000091603 14 6 0.024982685 -0.000079345 -0.004765205 15 1 0.003566629 -0.000320196 -0.000843173 16 1 0.000792703 0.000286152 0.000281795 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982685 RMS 0.005810745 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005024137 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82742 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411670 0.030877 -0.287546 2 1 0 -1.852273 -0.008146 -1.268168 3 6 0 -1.219697 1.196598 0.300121 4 1 0 -0.795273 1.274257 1.279901 5 1 0 -1.513614 2.123535 -0.156654 6 6 0 -0.776083 -1.227054 0.221279 7 1 0 -1.248400 -2.113793 -0.183586 8 1 0 -0.815077 -1.280903 1.302358 9 6 0 1.411670 0.030879 0.287546 10 1 0 1.852272 -0.008143 1.268169 11 6 0 0.776085 -1.227052 -0.221279 12 1 0 0.815079 -1.280902 -1.302358 13 1 0 1.248404 -2.113791 0.183586 14 6 0 1.219695 1.196600 -0.300121 15 1 0 1.513610 2.123537 0.156653 16 1 0 0.795271 1.274258 -1.279902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319512 2.076317 0.000000 4 H 2.093521 3.042115 1.070577 0.000000 5 H 2.099224 2.427801 1.074357 1.816859 0.000000 6 C 1.498420 2.205079 2.465177 2.716174 3.451555 7 H 2.153387 2.444326 3.345667 3.718333 4.245705 8 H 2.145806 3.050130 2.703000 2.555336 3.769200 9 C 2.881315 3.615949 2.878047 2.720543 3.624059 10 H 3.615949 4.489616 3.438824 2.941799 4.231236 11 C 2.524490 3.080580 3.182623 3.313496 4.058735 12 H 2.776512 2.955646 3.584168 3.973680 4.280846 13 H 3.449284 4.019394 4.130833 4.105776 5.069461 14 C 2.878047 3.438825 2.512156 2.561758 2.889770 15 H 3.624059 4.231236 2.889770 2.704424 3.043394 16 H 2.720543 2.941800 2.561758 3.013706 2.704424 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083121 1.757698 0.000000 9 C 2.524489 3.449284 2.776511 0.000000 10 H 3.080579 4.019393 2.955645 1.075766 0.000000 11 C 1.614026 2.210491 2.203670 1.498420 2.205079 12 H 2.203671 2.490643 3.072776 2.145806 3.050130 13 H 2.210491 2.523657 2.490643 2.153387 2.444326 14 C 3.182622 4.130833 3.584168 1.319512 2.076317 15 H 4.058735 5.069461 4.280846 2.099224 2.427801 16 H 3.313496 4.105775 3.973680 2.093521 3.042115 11 12 13 14 15 11 C 0.000000 12 H 1.083121 0.000000 13 H 1.083193 1.757698 0.000000 14 C 2.465177 2.703000 3.345667 0.000000 15 H 3.451555 3.769200 4.245705 1.074357 0.000000 16 H 2.716174 2.555335 3.718333 1.070577 1.816859 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): 4.5706068 3.8674058 2.4008227 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8112249535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665605833 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.001193280 -0.000348258 -0.000836296 2 1 -0.000595173 -0.000437111 0.000191555 3 6 -0.022292577 -0.000315171 0.003904184 4 1 -0.000948057 0.000322533 -0.000184550 5 1 -0.003345828 -0.000441332 0.000774661 6 6 0.007286308 0.000919218 -0.001079486 7 1 0.000406685 0.000074929 0.000137896 8 1 0.000401336 0.000225165 -0.000091752 9 6 0.001193292 -0.000348252 0.000836282 10 1 0.000595178 -0.000437110 -0.000191558 11 6 -0.007286324 0.000919208 0.001079494 12 1 -0.000401339 0.000225163 0.000091753 13 1 -0.000406686 0.000074929 -0.000137896 14 6 0.022292580 -0.000315123 -0.003904179 15 1 0.003345830 -0.000441326 -0.000774660 16 1 0.000948055 0.000322537 0.000184551 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292580 RMS 0.004931467 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 = 0.000000849 at pt 33 Maximum DWI gradient std dev = 0.005248056 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14132 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413813 0.030218 -0.288467 2 1 0 -1.861530 -0.014767 -1.265631 3 6 0 -1.247835 1.196023 0.304841 4 1 0 -0.810322 1.279160 1.278525 5 1 0 -1.564785 2.118121 -0.146338 6 6 0 -0.768460 -1.225633 0.220405 7 1 0 -1.243489 -2.112753 -0.181029 8 1 0 -0.809920 -1.277033 1.301673 9 6 0 1.413813 0.030220 0.288467 10 1 0 1.861529 -0.014764 1.265631 11 6 0 0.768462 -1.225631 -0.220404 12 1 0 0.809922 -1.277032 -1.301673 13 1 0 1.243493 -2.112751 0.181029 14 6 0 1.247833 1.196025 -0.304841 15 1 0 1.564781 2.118124 0.146338 16 1 0 0.810320 1.279161 -1.278525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318584 2.075816 0.000000 4 H 2.092731 3.041712 1.070696 0.000000 5 H 2.098174 2.426950 1.074376 1.817499 0.000000 6 C 1.500863 2.206649 2.470090 2.719441 3.456779 7 H 2.152411 2.441287 3.344261 3.717930 4.243198 8 H 2.145259 3.047991 2.702119 2.556298 3.767443 9 C 2.885884 3.625620 2.905811 2.736210 3.663391 10 H 3.625619 4.502050 3.472358 2.968703 4.275802 11 C 2.518753 3.078238 3.194644 3.318634 4.078015 12 H 2.771369 2.954872 3.596005 3.977025 4.301290 13 H 3.445869 4.016905 4.143673 4.114330 5.088602 14 C 2.905811 3.472358 2.569061 2.598069 2.964153 15 H 3.663391 4.275802 2.964153 2.761670 3.143221 16 H 2.736210 2.968703 2.598069 3.027373 2.761671 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756364 0.000000 9 C 2.518753 3.445869 2.771369 0.000000 10 H 3.078238 4.016905 2.954871 1.075790 0.000000 11 C 1.598888 2.199201 2.193320 1.500863 2.206649 12 H 2.193320 2.484103 3.066153 2.145259 3.047991 13 H 2.199201 2.513198 2.484103 2.152411 2.441287 14 C 3.194643 4.143673 3.596005 1.318584 2.075816 15 H 4.078015 5.088601 4.301290 2.098174 2.426950 16 H 3.318634 4.114330 3.977025 2.092731 3.041712 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 H 1.083413 1.756364 0.000000 14 C 2.470090 2.702119 3.344261 0.000000 15 H 3.456779 3.767443 4.243198 1.074376 0.000000 16 H 2.719441 2.556298 3.717930 1.070696 1.817499 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): 4.5762485 3.8101629 2.3808583 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4032272299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.668859596 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. 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= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002008125 -0.000434641 -0.000528457 2 1 -0.000539039 -0.000412302 0.000164023 3 6 -0.019761225 -0.000483662 0.003102333 4 1 -0.001027049 0.000320302 -0.000109333 5 1 -0.002994929 -0.000511331 0.000669274 6 6 0.004247120 0.001199453 -0.000275800 7 1 0.000234570 0.000068512 0.000180618 8 1 0.000275620 0.000253644 -0.000019432 9 6 0.002008134 -0.000434635 0.000528446 10 1 0.000539043 -0.000412302 -0.000164025 11 6 -0.004247134 0.001199447 0.000275807 12 1 -0.000275623 0.000253643 0.000019432 13 1 -0.000234570 0.000068512 -0.000180617 14 6 0.019761228 -0.000483619 -0.003102330 15 1 0.002994931 -0.000511325 -0.000669273 16 1 0.001027047 0.000320305 0.000109334 ------------------------------------------------------------------- Cartesian Forces: Max 0.019761228 RMS 0.004262173 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005695760 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45533 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417370 0.029355 -0.289112 2 1 0 -1.871054 -0.021793 -1.263245 3 6 0 -1.276209 1.195150 0.309130 4 1 0 -0.828476 1.284489 1.277787 5 1 0 -1.616514 2.111471 -0.136723 6 6 0 -0.763378 -1.223689 0.220385 7 1 0 -1.240245 -2.111669 -0.177431 8 1 0 -0.805765 -1.272242 1.301865 9 6 0 1.417369 0.029357 0.289112 10 1 0 1.871054 -0.021790 1.263245 11 6 0 0.763380 -1.223688 -0.220385 12 1 0 0.805768 -1.272240 -1.301865 13 1 0 1.240248 -2.111667 0.177431 14 6 0 1.276207 1.195152 -0.309131 15 1 0 1.616510 2.111473 0.136723 16 1 0 0.828474 1.284490 -1.277787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317914 2.075368 0.000000 4 H 2.092207 3.041412 1.070860 0.000000 5 H 2.097162 2.425831 1.074354 1.818169 0.000000 6 C 1.502468 2.207409 2.474197 2.722737 3.461019 7 H 2.151239 2.438133 3.342616 3.717674 4.240064 8 H 2.144626 3.046022 2.700900 2.556945 3.765150 9 C 2.893110 3.636779 2.935104 2.756203 3.704184 10 H 3.636778 4.515144 3.506642 2.999007 4.321324 11 C 2.516050 3.077719 3.207972 3.327082 4.098070 12 H 2.768060 2.954740 3.608039 3.982741 4.321400 13 H 3.444498 4.015386 4.157516 4.126049 5.108294 14 C 2.935104 3.506643 2.626228 2.637419 3.039276 15 H 3.704184 4.321324 3.039275 2.822036 3.244567 16 H 2.756204 2.999007 2.637419 3.045725 2.822036 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083399 1.755485 0.000000 9 C 2.516050 3.444498 2.768060 0.000000 10 H 3.077719 4.015386 2.954739 1.075816 0.000000 11 C 1.589110 2.192001 2.186738 1.502468 2.207409 12 H 2.186738 2.480959 3.062099 2.144626 3.046022 13 H 2.192001 2.505748 2.480959 2.151239 2.438133 14 C 3.207972 4.157515 3.608039 1.317914 2.075368 15 H 4.098070 5.108294 4.321400 2.097162 2.425831 16 H 3.327082 4.126049 3.982741 2.092207 3.041412 11 12 13 14 15 11 C 0.000000 12 H 1.083399 0.000000 13 H 1.083590 1.755485 0.000000 14 C 2.474197 2.700899 3.342616 0.000000 15 H 3.461019 3.765150 4.240064 1.074354 0.000000 16 H 2.722736 2.556945 3.717674 1.070860 1.818169 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): 4.5841785 3.7464405 2.3587352 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 229.9239395557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.671711725 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. 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= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.002638380 -0.000472753 -0.000286835 2 1 -0.000483772 -0.000378994 0.000133622 3 6 -0.017452788 -0.000591910 0.002412406 4 1 -0.001045005 0.000294064 -0.000057252 5 1 -0.002601618 -0.000526807 0.000549385 6 6 0.002515631 0.001348064 0.000210680 7 1 0.000140032 0.000060830 0.000212357 8 1 0.000203934 0.000267481 0.000023292 9 6 0.002638386 -0.000472745 0.000286826 10 1 0.000483775 -0.000378993 -0.000133624 11 6 -0.002515643 0.001348061 -0.000210675 12 1 -0.000203935 0.000267480 -0.000023291 13 1 -0.000140032 0.000060830 -0.000212357 14 6 0.017452791 -0.000591873 -0.002412404 15 1 0.002601621 -0.000526802 -0.000549385 16 1 0.001045003 0.000294067 0.000057253 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452791 RMS 0.003737947 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006133739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76949 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422273 0.028313 -0.289495 2 1 0 -1.880703 -0.029123 -1.261091 3 6 0 -1.304616 1.194014 0.312935 4 1 0 -0.849138 1.289921 1.277562 5 1 0 -1.667368 2.103943 -0.128166 6 6 0 -0.759843 -1.221283 0.221020 7 1 0 -1.237883 -2.110602 -0.172800 8 1 0 -0.802034 -1.266614 1.302741 9 6 0 1.422273 0.028316 0.289495 10 1 0 1.880703 -0.029120 1.261091 11 6 0 0.759845 -1.221282 -0.221020 12 1 0 0.802036 -1.266613 -1.302741 13 1 0 1.237887 -2.110600 0.172801 14 6 0 1.304614 1.194017 -0.312935 15 1 0 1.667364 2.103946 0.128166 16 1 0 0.849136 1.289922 -1.277562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074970 0.000000 4 H 2.091843 3.041178 1.071057 0.000000 5 H 2.096268 2.424666 1.074304 1.818847 0.000000 6 C 1.503640 2.207765 2.477678 2.725876 3.464486 7 H 2.150017 2.435189 3.340790 3.717288 4.236607 8 H 2.144003 3.044363 2.699444 2.557093 3.762573 9 C 2.902874 3.649284 2.965692 2.779790 3.745471 10 H 3.649284 4.528750 3.541372 3.031859 4.366784 11 C 2.515515 3.078227 3.221919 3.337770 4.117901 12 H 2.766054 2.954693 3.619818 3.990013 4.340303 13 H 3.444578 4.014249 4.171862 4.140013 5.127714 14 C 2.965692 3.541372 2.683244 2.679090 3.113645 15 H 3.745471 4.366784 3.113645 2.883839 3.344569 16 H 2.779790 3.031860 2.679091 3.068027 2.883840 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754851 0.000000 9 C 2.515515 3.444578 2.766054 0.000000 10 H 3.078227 4.014248 2.954692 1.075851 0.000000 11 C 1.582671 2.187265 2.182514 1.503640 2.207765 12 H 2.182514 2.479990 3.059669 2.144003 3.044363 13 H 2.187265 2.499775 2.479990 2.150017 2.435189 14 C 3.221919 4.171862 3.619818 1.317431 2.074970 15 H 4.117900 5.127714 4.340303 2.096268 2.424666 16 H 3.337770 4.140013 3.990013 2.091843 3.041178 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 H 1.083746 1.754851 0.000000 14 C 2.477678 2.699444 3.340790 0.000000 15 H 3.464486 3.762573 4.236607 1.074304 0.000000 16 H 2.725876 2.557093 3.717287 1.071057 1.818847 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): 4.5942266 3.6789799 2.3352637 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 229.4006802706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 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=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) = -231.674223204 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-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 -0.003009870 -0.000499382 -0.000110652 2 1 -0.000429023 -0.000346969 0.000106309 3 6 -0.015375529 -0.000661127 0.001842894 4 1 -0.001021334 0.000258316 -0.000024321 5 1 -0.002224657 -0.000506089 0.000433203 6 6 0.001605397 0.001429296 0.000499600 7 1 0.000098812 0.000053096 0.000234705 8 1 0.000172228 0.000272837 0.000047510 9 6 0.003009875 -0.000499375 0.000110645 10 1 0.000429025 -0.000346969 -0.000106311 11 6 -0.001605407 0.001429294 -0.000499596 12 1 -0.000172230 0.000272836 -0.000047510 13 1 -0.000098812 0.000053097 -0.000234704 14 6 0.015375532 -0.000661095 -0.001842892 15 1 0.002224660 -0.000506086 -0.000433203 16 1 0.001021333 0.000258320 0.000024322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375532 RMS 0.003300405 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006332948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08372 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428315 0.027086 -0.289649 2 1 0 -1.890317 -0.036766 -1.259195 3 6 0 -1.332964 1.192640 0.316247 4 1 0 -0.871828 1.295280 1.277729 5 1 0 -1.716707 2.095803 -0.120828 6 6 0 -0.757154 -1.218434 0.222200 7 1 0 -1.235821 -2.109579 -0.167104 8 1 0 -0.798224 -1.260159 1.304189 9 6 0 1.428315 0.027089 0.289649 10 1 0 1.890317 -0.036763 1.259196 11 6 0 0.757156 -1.218433 -0.222199 12 1 0 0.798226 -1.260158 -1.304188 13 1 0 1.235825 -2.109577 0.167105 14 6 0 1.332962 1.192642 -0.316247 15 1 0 1.716703 2.095806 0.120827 16 1 0 0.871826 1.295281 -1.277729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074632 0.000000 4 H 2.091570 3.040995 1.071275 0.000000 5 H 2.095533 2.423608 1.074242 1.819510 0.000000 6 C 1.504583 2.207925 2.480662 2.728745 3.467360 7 H 2.148816 2.432608 3.338819 3.716597 4.233040 8 H 2.143440 3.043074 2.697814 2.556636 3.759889 9 C 2.914777 3.662829 2.997312 2.806291 3.786718 10 H 3.662829 4.542630 3.576328 3.066614 4.411680 11 C 2.516377 3.079093 3.236016 3.349944 4.136960 12 H 2.764738 2.954146 3.630978 3.998205 4.357489 13 H 3.445518 4.012934 4.186353 4.155566 5.146413 14 C 2.997312 3.576328 2.739929 2.722571 3.186592 15 H 3.786718 4.411680 3.186592 2.946143 3.441904 16 H 2.806291 3.066615 2.722571 3.093654 2.946143 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754340 0.000000 9 C 2.516377 3.445518 2.764738 0.000000 10 H 3.079093 4.012934 2.954146 1.075892 0.000000 11 C 1.578171 2.183835 2.179635 1.504583 2.207925 12 H 2.179635 2.480287 3.058150 2.143440 3.043074 13 H 2.183835 2.494139 2.480287 2.148816 2.432608 14 C 3.236016 4.186353 3.630978 1.317086 2.074632 15 H 4.136960 5.146413 4.357489 2.095533 2.423608 16 H 3.349944 4.155566 3.998205 2.091570 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 H 1.083890 1.754340 0.000000 14 C 2.480661 2.697814 3.338819 0.000000 15 H 3.467360 3.759889 4.233040 1.074242 0.000000 16 H 2.728745 2.556636 3.716597 1.071275 1.819510 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): 4.6063114 3.6098253 2.3110990 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 228.8562635980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 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=4724281. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676437491 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=4700654. 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= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. 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 -0.003137393 -0.000520231 0.000012629 2 1 -0.000373102 -0.000318470 0.000083516 3 6 -0.013517672 -0.000704229 0.001381596 4 1 -0.000973180 0.000222110 -0.000004635 5 1 -0.001889575 -0.000468731 0.000330255 6 6 0.001129190 0.001467881 0.000688486 7 1 0.000083219 0.000046960 0.000252007 8 1 0.000162347 0.000274692 0.000062173 9 6 0.003137397 -0.000520224 -0.000012635 10 1 0.000373104 -0.000318470 -0.000083518 11 6 -0.001129198 0.001467879 -0.000688483 12 1 -0.000162348 0.000274691 -0.000062173 13 1 -0.000083219 0.000046960 -0.000252007 14 6 0.013517675 -0.000704201 -0.001381594 15 1 0.001889577 -0.000468728 -0.000330255 16 1 0.000973179 0.000222112 0.000004636 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517675 RMS 0.002918844 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006342574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39798 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435229 0.025663 -0.289602 2 1 0 -1.899682 -0.044755 -1.257574 3 6 0 -1.361206 1.191039 0.319076 4 1 0 -0.896217 1.300499 1.278202 5 1 0 -1.764343 2.087207 -0.114769 6 6 0 -0.754904 -1.215155 0.223901 7 1 0 -1.233771 -2.108599 -0.160237 8 1 0 -0.793987 -1.252816 1.306185 9 6 0 1.435229 0.025665 0.289602 10 1 0 1.899681 -0.044752 1.257574 11 6 0 0.754906 -1.215153 -0.223900 12 1 0 0.793990 -1.252814 -1.306184 13 1 0 1.233775 -2.108597 0.160237 14 6 0 1.361204 1.191041 -0.319076 15 1 0 1.764339 2.087210 0.114769 16 1 0 0.896215 1.300500 -1.278203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316841 2.074359 0.000000 4 H 2.091352 3.040857 1.071504 0.000000 5 H 2.094958 2.422722 1.074178 1.820144 0.000000 6 C 1.505375 2.207967 2.483230 2.731306 3.469763 7 H 2.147648 2.430440 3.336704 3.715508 4.229464 8 H 2.142949 3.042175 2.696024 2.555513 3.757187 9 C 2.928312 3.677002 3.029689 2.835167 3.827628 10 H 3.677002 4.556438 3.611280 3.102768 4.455743 11 C 2.518061 3.079796 3.250002 3.363187 4.155010 12 H 2.763578 2.952564 3.641258 4.006902 4.372674 13 H 3.446883 4.011007 4.200804 4.172367 5.164214 14 C 3.029689 3.611280 2.796204 2.767532 3.257898 15 H 3.827628 4.455743 3.257898 3.008497 3.536140 16 H 2.835168 3.102769 2.767532 3.122182 3.008497 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753900 0.000000 9 C 2.518061 3.446883 2.763578 0.000000 10 H 3.079796 4.011007 2.952564 1.075939 0.000000 11 C 1.574818 2.181086 2.177533 1.505375 2.207967 12 H 2.177533 2.481406 3.057146 2.142949 3.042175 13 H 2.181086 2.488270 2.481406 2.147648 2.430440 14 C 3.250002 4.200804 3.641258 1.316841 2.074359 15 H 4.155010 5.164214 4.372674 2.094958 2.422722 16 H 3.363187 4.172367 4.006902 2.091352 3.040857 11 12 13 14 15 11 C 0.000000 12 H 1.083644 0.000000 13 H 1.084029 1.753900 0.000000 14 C 2.483230 2.696024 3.336704 0.000000 15 H 3.469763 3.757186 4.229464 1.074178 0.000000 16 H 2.731306 2.555513 3.715507 1.071504 1.820144 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): 4.6203638 3.5403698 2.2867173 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 228.3067265135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 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=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678389428 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.96D-09. 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 -0.003075800 -0.000531373 0.000097652 2 1 -0.000315411 -0.000292521 0.000064514 3 6 -0.011863393 -0.000726747 0.001011760 4 1 -0.000913087 0.000189342 0.000006858 5 1 -0.001601309 -0.000426538 0.000243068 6 6 0.000867052 0.001469645 0.000829166 7 1 0.000076501 0.000042954 0.000267071 8 1 0.000162340 0.000275221 0.000071736 9 6 0.003075803 -0.000531366 -0.000097657 10 1 0.000315413 -0.000292521 -0.000064515 11 6 -0.000867058 0.001469643 -0.000829164 12 1 -0.000162341 0.000275221 -0.000071735 13 1 -0.000076501 0.000042954 -0.000267071 14 6 0.011863396 -0.000726723 -0.001011759 15 1 0.001601310 -0.000426536 -0.000243068 16 1 0.000913086 0.000189345 -0.000006857 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863396 RMS 0.002579517 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006287450 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71227 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442746 0.024038 -0.289378 2 1 0 -1.908529 -0.053105 -1.256252 3 6 0 -1.389318 1.189224 0.321443 4 1 0 -0.922109 1.305568 1.278939 5 1 0 -1.810280 2.078241 -0.110020 6 6 0 -0.752864 -1.211465 0.226150 7 1 0 -1.231645 -2.107651 -0.152042 8 1 0 -0.789090 -1.244493 1.308752 9 6 0 1.442745 0.024041 0.289378 10 1 0 1.908529 -0.053102 1.256252 11 6 0 0.752867 -1.211464 -0.226150 12 1 0 0.789092 -1.244491 -1.308752 13 1 0 1.231648 -2.107649 0.152042 14 6 0 1.389316 1.189226 -0.321443 15 1 0 1.810276 2.078245 0.110019 16 1 0 0.922107 1.305569 -1.278939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.091171 3.040758 1.071737 0.000000 5 H 2.094517 2.422012 1.074114 1.820735 0.000000 6 C 1.506046 2.207911 2.485450 2.733581 3.471787 7 H 2.146515 2.428706 3.334432 3.713971 4.225906 8 H 2.142535 3.041676 2.694073 2.553702 3.754504 9 C 2.942961 3.691337 3.062559 2.866022 3.868001 10 H 3.691336 4.569750 3.645962 3.139906 4.498762 11 C 2.520154 3.079924 3.263758 3.377319 4.171974 12 H 2.762135 2.949460 3.650476 4.015863 4.385686 13 H 3.448380 4.008136 4.215155 4.190301 5.181089 14 C 3.062559 3.645962 2.852037 2.813796 3.327531 15 H 3.868001 4.498763 3.327531 3.070722 3.627236 16 H 2.866022 3.139907 2.813796 3.153391 3.070722 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753515 0.000000 9 C 2.520154 3.448380 2.762135 0.000000 10 H 3.079924 4.008136 2.949460 1.075988 0.000000 11 C 1.572196 2.178745 2.175923 1.506046 2.207911 12 H 2.175923 2.483224 3.056465 2.142535 3.041676 13 H 2.178745 2.481991 2.483224 2.146515 2.428706 14 C 3.263758 4.215155 3.650476 1.316667 2.074146 15 H 4.171974 5.181089 4.385686 2.094517 2.422012 16 H 3.377319 4.190301 4.015863 2.091171 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.083711 0.000000 13 H 1.084163 1.753515 0.000000 14 C 2.485450 2.694073 3.334432 0.000000 15 H 3.471787 3.754504 4.225906 1.074114 0.000000 16 H 2.733581 2.553701 3.713971 1.071737 1.820735 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): 4.6362752 3.4715553 2.2624548 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 227.7625596421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 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) = -231.680109013 A.U. after 10 cycles NFock= 10 Conv=0.67D-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= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.03D-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 -0.002885549 -0.000529620 0.000156972 2 1 -0.000256803 -0.000267807 0.000048440 3 6 -0.010396056 -0.000732436 0.000717838 4 1 -0.000849079 0.000160867 0.000013511 5 1 -0.001356152 -0.000384794 0.000170754 6 6 0.000712787 0.001438229 0.000941578 7 1 0.000071770 0.000040956 0.000280430 8 1 0.000165977 0.000274590 0.000077633 9 6 0.002885551 -0.000529614 -0.000156975 10 1 0.000256804 -0.000267806 -0.000048441 11 6 -0.000712793 0.001438228 -0.000941576 12 1 -0.000165977 0.000274590 -0.000077633 13 1 -0.000071771 0.000040956 -0.000280430 14 6 0.010396058 -0.000732415 -0.000717837 15 1 0.001356153 -0.000384793 -0.000170754 16 1 0.000849078 0.000160869 -0.000013510 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396058 RMS 0.002275982 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006256719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02656 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450614 0.022220 -0.288990 2 1 0 -1.916566 -0.061803 -1.255268 3 6 0 -1.417284 1.187205 0.323370 4 1 0 -0.949404 1.310498 1.279929 5 1 0 -1.854578 2.068959 -0.106599 6 6 0 -0.750900 -1.207398 0.228991 7 1 0 -1.229446 -2.106722 -0.142361 8 1 0 -0.783365 -1.235106 1.311925 9 6 0 1.450614 0.022222 0.288990 10 1 0 1.916566 -0.061799 1.255268 11 6 0 0.750902 -1.207397 -0.228991 12 1 0 0.783367 -1.235105 -1.311925 13 1 0 1.229450 -2.106719 0.142361 14 6 0 1.417283 1.187208 -0.323370 15 1 0 1.854575 2.068962 0.106599 16 1 0 0.949402 1.310499 -1.279929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316544 2.073982 0.000000 4 H 2.091023 3.040696 1.071969 0.000000 5 H 2.094181 2.421451 1.074052 1.821280 0.000000 6 C 1.506606 2.207757 2.487388 2.735631 3.473505 7 H 2.145415 2.427424 3.331988 3.711970 4.222366 8 H 2.142200 3.041589 2.691967 2.551214 3.751873 9 C 2.958239 3.705360 3.095675 2.898569 3.907673 10 H 3.705360 4.582106 3.680082 3.177671 4.540522 11 C 2.522346 3.079126 3.277233 3.392297 4.187841 12 H 2.760060 2.944399 3.658503 4.024959 4.396407 13 H 3.449810 4.004056 4.229410 4.209375 5.197066 14 C 3.095675 3.680082 2.907412 2.861289 3.395519 15 H 3.907673 4.540522 3.395518 3.132773 3.715275 16 H 2.898569 3.177671 2.861289 3.187215 3.132773 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753183 0.000000 9 C 2.522346 3.449809 2.760059 0.000000 10 H 3.079126 4.004056 2.944399 1.076041 0.000000 11 C 1.570083 2.176711 2.174665 1.506606 2.207757 12 H 2.174665 2.485762 3.056016 2.142200 3.041590 13 H 2.176711 2.475326 2.485762 2.145415 2.427424 14 C 3.277233 4.229410 3.658503 1.316544 2.073982 15 H 4.187841 5.197066 4.396407 2.094181 2.421451 16 H 3.392297 4.209375 4.024959 2.091023 3.040696 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 H 1.084293 1.753183 0.000000 14 C 2.487388 2.691967 3.331988 0.000000 15 H 3.473505 3.751873 4.222366 1.074052 0.000000 16 H 2.735631 2.551214 3.711970 1.071969 1.821280 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): 4.6538997 3.4040373 2.2385537 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 227.2306627536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 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) = -231.681622875 A.U. after 10 cycles NFock= 10 Conv=0.65D-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= 4.98D-02 4.18D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618414 -0.000514474 0.000199567 2 1 -0.000199114 -0.000243526 0.000034991 3 6 -0.009098564 -0.000725521 0.000486887 4 1 -0.000785626 0.000136201 0.000017132 5 1 -0.001148278 -0.000345503 0.000111569 6 6 0.000616730 0.001379848 0.001030078 7 1 0.000067266 0.000040776 0.000291248 8 1 0.000170048 0.000272187 0.000079937 9 6 0.002618416 -0.000514468 -0.000199570 10 1 0.000199115 -0.000243526 -0.000034991 11 6 -0.000616734 0.001379847 -0.001030077 12 1 -0.000170049 0.000272186 -0.000079937 13 1 -0.000067266 0.000040776 -0.000291248 14 6 0.009098567 -0.000725504 -0.000486886 15 1 0.001148280 -0.000345501 -0.000111569 16 1 0.000785625 0.000136203 -0.000017131 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098567 RMS 0.002004581 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006312718 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34085 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458613 0.020220 -0.288443 2 1 0 -1.923505 -0.070805 -1.254659 3 6 0 -1.445089 1.184993 0.324885 4 1 0 -0.978057 1.315296 1.281185 5 1 0 -1.897302 2.059394 -0.104519 6 6 0 -0.748922 -1.202990 0.232463 7 1 0 -1.227207 -2.105792 -0.131071 8 1 0 -0.776698 -1.224599 1.315727 9 6 0 1.458613 0.020223 0.288443 10 1 0 1.923505 -0.070801 1.254659 11 6 0 0.748924 -1.202989 -0.232463 12 1 0 0.776700 -1.224598 -1.315727 13 1 0 1.227211 -2.105790 0.131071 14 6 0 1.445087 1.184995 -0.324886 15 1 0 1.897299 2.059397 0.104519 16 1 0 0.978055 1.315297 -1.281185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316454 2.073854 0.000000 4 H 2.090906 3.040666 1.072197 0.000000 5 H 2.093921 2.421003 1.073993 1.821776 0.000000 6 C 1.507066 2.207492 2.489107 2.737533 3.474980 7 H 2.144352 2.426614 3.329360 3.709499 4.218828 8 H 2.141949 3.041923 2.689730 2.548099 3.749329 9 C 2.973718 3.718625 3.128818 2.932594 3.946492 10 H 3.718625 4.593056 3.713344 3.215747 4.580793 11 C 2.524400 3.077110 3.290409 3.408131 4.202622 12 H 2.757083 2.937018 3.665254 4.034128 4.404761 13 H 3.451023 3.998553 4.243584 4.229633 5.212182 14 C 3.128818 3.713345 2.962318 2.909995 3.461893 15 H 3.946492 4.580793 3.461893 3.194668 3.800354 16 H 2.932594 3.215747 2.909995 3.223680 3.194668 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752907 0.000000 9 C 2.524400 3.451023 2.757083 0.000000 10 H 3.077110 3.998553 2.937018 1.076097 0.000000 11 C 1.568344 2.174955 2.173680 1.507066 2.207492 12 H 2.173680 2.489087 3.055748 2.141949 3.041923 13 H 2.174955 2.468377 2.489087 2.144352 2.426614 14 C 3.290409 4.243584 3.665254 1.316454 2.073854 15 H 4.202622 5.212182 4.404761 2.093921 2.421003 16 H 3.408131 4.229633 4.034128 2.090906 3.040666 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 H 1.084419 1.752907 0.000000 14 C 2.489107 2.689730 3.329360 0.000000 15 H 3.474980 3.749329 4.218828 1.073993 0.000000 16 H 2.737533 2.548099 3.709499 1.072197 1.821776 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): 4.6730811 3.3382815 2.2151946 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 226.7158031240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 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) = -231.682954929 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314677 -0.000487057 0.000230780 2 1 -0.000144579 -0.000219344 0.000024336 3 6 -0.007953912 -0.000710346 0.000308614 4 1 -0.000724754 0.000114469 0.000018462 5 1 -0.000972167 -0.000309418 0.000064040 6 6 0.000553586 0.001302065 0.001092999 7 1 0.000063075 0.000042288 0.000298252 8 1 0.000172662 0.000267333 0.000078345 9 6 0.002314678 -0.000487052 -0.000230782 10 1 0.000144580 -0.000219344 -0.000024336 11 6 -0.000553590 0.001302064 -0.001092998 12 1 -0.000172663 0.000267332 -0.000078345 13 1 -0.000063076 0.000042288 -0.000298252 14 6 0.007953914 -0.000710330 -0.000308613 15 1 0.000972168 -0.000309417 -0.000064040 16 1 0.000724754 0.000114471 -0.000018462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953914 RMS 0.001762629 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523347 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65514 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466557 0.018062 -0.287739 2 1 0 -1.929104 -0.080043 -1.254453 3 6 0 -1.472717 1.182592 0.326022 4 1 0 -1.008036 1.319952 1.282727 5 1 0 -1.938516 2.049574 -0.103764 6 6 0 -0.746869 -1.198279 0.236582 7 1 0 -1.224955 -2.104839 -0.118117 8 1 0 -0.769030 -1.212958 1.320149 9 6 0 1.466557 0.018064 0.287739 10 1 0 1.929104 -0.080040 1.254453 11 6 0 0.746871 -1.198278 -0.236582 12 1 0 0.769032 -1.212957 -1.320149 13 1 0 1.224958 -2.104837 0.118117 14 6 0 1.472715 1.182594 -0.326022 15 1 0 1.938513 2.049577 0.103764 16 1 0 1.008034 1.319954 -1.282728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073750 0.000000 4 H 2.090819 3.040664 1.072418 0.000000 5 H 2.093712 2.420628 1.073938 1.822224 0.000000 6 C 1.507431 2.207106 2.490663 2.739365 3.476263 7 H 2.143327 2.426290 3.326537 3.706564 4.215272 8 H 2.141788 3.042670 2.687401 2.544437 3.746911 9 C 2.989035 3.730749 3.161790 2.967916 3.984322 10 H 3.730749 4.602214 3.745478 3.253855 4.619361 11 C 2.526136 3.073654 3.303276 3.424833 4.216335 12 H 2.753023 2.927072 3.670691 4.043336 4.410728 13 H 3.451909 3.991472 4.257683 4.251090 5.226464 14 C 3.161790 3.745478 3.016741 2.959910 3.526691 15 H 3.984322 4.619361 3.526691 3.256448 3.882579 16 H 2.967916 3.253855 2.959910 3.262836 3.256448 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752691 0.000000 9 C 2.526136 3.451908 2.753023 0.000000 10 H 3.073654 3.991472 2.927072 1.076155 0.000000 11 C 1.566889 2.173473 2.172921 1.507431 2.207106 12 H 2.172921 2.493255 3.055620 2.141788 3.042670 13 H 2.173473 2.461276 2.493255 2.143327 2.426290 14 C 3.303276 4.257683 3.670691 1.316385 2.073750 15 H 4.216335 5.226464 4.410728 2.093712 2.420628 16 H 3.424833 4.251090 4.043336 2.090819 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.083893 0.000000 13 H 1.084541 1.752691 0.000000 14 C 2.490663 2.687401 3.326537 0.000000 15 H 3.476263 3.746911 4.215272 1.073938 0.000000 16 H 2.739365 2.544437 3.706564 1.072418 1.822224 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): 4.6936796 3.2746068 2.1925107 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 226.2213436278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 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) = -231.684126626 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= 4.94D-02 3.94D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.03D-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 -0.002004254 -0.000449024 0.000253160 2 1 -0.000095351 -0.000195200 0.000016799 3 6 -0.006945748 -0.000690530 0.000174947 4 1 -0.000666991 0.000094839 0.000017694 5 1 -0.000823097 -0.000276863 0.000027155 6 6 0.000508589 0.001211941 0.001127073 7 1 0.000059646 0.000045324 0.000300231 8 1 0.000172552 0.000259506 0.000072683 9 6 0.002004255 -0.000449021 -0.000253161 10 1 0.000095351 -0.000195200 -0.000016799 11 6 -0.000508593 0.001211940 -0.001127072 12 1 -0.000172553 0.000259505 -0.000072683 13 1 -0.000059646 0.000045324 -0.000300231 14 6 0.006945750 -0.000690518 -0.000174946 15 1 0.000823098 -0.000276862 -0.000027155 16 1 0.000666990 0.000094840 -0.000017694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945750 RMS 0.001547660 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006983253 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96943 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474302 0.015774 -0.286877 2 1 0 -1.933202 -0.089428 -1.254652 3 6 0 -1.500151 1.180002 0.326824 4 1 0 -1.039294 1.324435 1.284574 5 1 0 -1.978295 2.039516 -0.104274 6 6 0 -0.744700 -1.193300 0.241330 7 1 0 -1.222700 -2.103830 -0.103536 8 1 0 -0.760369 -1.200220 1.325142 9 6 0 1.474302 0.015777 0.286877 10 1 0 1.933202 -0.089425 1.254652 11 6 0 0.744702 -1.193299 -0.241329 12 1 0 0.760371 -1.200219 -1.325142 13 1 0 1.222704 -2.103828 0.103536 14 6 0 1.500149 1.180004 -0.326825 15 1 0 1.978292 2.039519 0.104274 16 1 0 1.039292 1.324437 -1.284575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.090762 3.040683 1.072630 0.000000 5 H 2.093534 2.420291 1.073887 1.822625 0.000000 6 C 1.507708 2.206588 2.492103 2.741193 3.477398 7 H 2.142344 2.426457 3.323513 3.703173 4.211679 8 H 2.141716 3.043802 2.685027 2.540340 3.744658 9 C 3.003907 3.741452 3.194430 3.004356 4.021063 10 H 3.741452 4.609304 3.776270 3.291752 4.656058 11 C 2.527431 3.068635 3.315828 3.442384 4.229017 12 H 2.747798 2.914474 3.674833 4.052566 4.414373 13 H 3.452387 3.982740 4.271689 4.273696 5.239931 14 C 3.194430 3.776271 3.070677 3.011020 3.589967 15 H 4.021063 4.656058 3.589967 3.318174 3.962080 16 H 3.004356 3.291752 3.011020 3.304701 3.318175 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752536 0.000000 9 C 2.527431 3.452387 2.747798 0.000000 10 H 3.068635 3.982740 2.914473 1.076218 0.000000 11 C 1.565655 2.172262 2.172353 1.507708 2.206588 12 H 2.172353 2.498281 3.055594 2.141716 3.043802 13 H 2.172262 2.454155 2.498281 2.142344 2.426457 14 C 3.315828 4.271689 3.674833 1.316329 2.073657 15 H 4.229017 5.239931 4.414373 2.093534 2.420291 16 H 3.442384 4.273696 4.052566 2.090762 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 H 1.084657 1.752536 0.000000 14 C 2.492103 2.685027 3.323513 0.000000 15 H 3.477398 3.744658 4.211679 1.073887 0.000000 16 H 2.741193 2.540340 3.703173 1.072630 1.822625 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): 4.7155891 3.2131973 2.1705873 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 225.7494264513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 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=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685156956 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=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708301 -0.000402096 0.000267594 2 1 -0.000053160 -0.000171172 0.000012555 3 6 -0.006058588 -0.000668573 0.000079417 4 1 -0.000612070 0.000076685 0.000014924 5 1 -0.000697045 -0.000247924 0.000000149 6 6 0.000472155 0.001115157 0.001129492 7 1 0.000057254 0.000049550 0.000296231 8 1 0.000168876 0.000248366 0.000063171 9 6 0.001708302 -0.000402093 -0.000267595 10 1 0.000053160 -0.000171172 -0.000012555 11 6 -0.000472158 0.001115156 -0.001129492 12 1 -0.000168876 0.000248366 -0.000063171 13 1 -0.000057254 0.000049550 -0.000296231 14 6 0.006058589 -0.000668562 -0.000079416 15 1 0.000697046 -0.000247923 -0.000000149 16 1 0.000612070 0.000076686 -0.000014924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058589 RMS 0.001357106 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007803967 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28372 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481752 0.013396 -0.285864 2 1 0 -1.935740 -0.098849 -1.255237 3 6 0 -1.527385 1.177215 0.327350 4 1 0 -1.071756 1.328689 1.286736 5 1 0 -2.016744 2.029232 -0.105925 6 6 0 -0.742397 -1.188084 0.246646 7 1 0 -1.220435 -2.102723 -0.087474 8 1 0 -0.750794 -1.186478 1.330612 9 6 0 1.481752 0.013398 0.285864 10 1 0 1.935740 -0.098846 1.255237 11 6 0 0.742399 -1.188083 -0.246646 12 1 0 0.750796 -1.186477 -1.330612 13 1 0 1.220439 -2.102721 0.087474 14 6 0 1.527383 1.177218 -0.327350 15 1 0 2.016741 2.029236 0.105924 16 1 0 1.071754 1.328691 -1.286737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073566 0.000000 4 H 2.090734 3.040717 1.072830 0.000000 5 H 2.093368 2.419961 1.073840 1.822983 0.000000 6 C 1.507902 2.205936 2.493464 2.743067 3.478418 7 H 2.141403 2.427106 3.320285 3.699345 4.208029 8 H 2.141726 3.045266 2.682662 2.535943 3.742601 9 C 3.018151 3.750579 3.226623 3.041733 4.056669 10 H 3.750579 4.614199 3.805593 3.329246 4.690800 11 C 2.528228 3.062044 3.328066 3.460717 4.240730 12 H 2.741434 2.899325 3.677769 4.061806 4.415871 13 H 3.452415 3.972384 4.285564 4.297321 5.252599 14 C 3.226623 3.805593 3.124138 3.063289 3.651821 15 H 4.056669 4.690800 3.651821 3.379925 4.039045 16 H 3.041733 3.329246 3.063289 3.349239 3.379925 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.083999 1.752437 0.000000 9 C 2.528228 3.452415 2.741434 0.000000 10 H 3.062044 3.972384 2.899325 1.076284 0.000000 11 C 1.564594 2.171317 2.171950 1.507902 2.205936 12 H 2.171950 2.504127 3.055631 2.141726 3.045266 13 H 2.171317 2.447135 2.504127 2.141403 2.427106 14 C 3.328066 4.285564 3.677769 1.316279 2.073566 15 H 4.240730 5.252599 4.415871 2.093368 2.419961 16 H 3.460717 4.297321 4.061806 2.090734 3.040717 11 12 13 14 15 11 C 0.000000 12 H 1.083999 0.000000 13 H 1.084768 1.752437 0.000000 14 C 2.493464 2.682662 3.320285 0.000000 15 H 3.478418 3.742601 4.208029 1.073840 0.000000 16 H 2.743067 2.535943 3.699345 1.072830 1.822983 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): 4.7387471 3.1540995 2.1494562 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 225.3008808871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 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) = -231.686062360 A.U. after 9 cycles NFock= 9 Conv=0.80D-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= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440402 -0.000347963 0.000274265 2 1 -0.000019115 -0.000147400 0.000011417 3 6 -0.005277755 -0.000645869 0.000016557 4 1 -0.000559397 0.000059621 0.000010436 5 1 -0.000590512 -0.000222470 -0.000017772 6 6 0.000437836 0.001015878 0.001099037 7 1 0.000055845 0.000054418 0.000285676 8 1 0.000161187 0.000233778 0.000050540 9 6 0.001440403 -0.000347960 -0.000274265 10 1 0.000019115 -0.000147400 -0.000011417 11 6 -0.000437839 0.001015877 -0.001099036 12 1 -0.000161187 0.000233778 -0.000050540 13 1 -0.000055845 0.000054418 -0.000285676 14 6 0.005277756 -0.000645860 -0.000016556 15 1 0.000590513 -0.000222469 0.000017772 16 1 0.000559397 0.000059622 -0.000010436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277756 RMS 0.001188188 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009070393 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59802 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488864 0.010973 -0.284711 2 1 0 -1.936771 -0.108178 -1.256163 3 6 0 -1.554428 1.174219 0.327675 4 1 0 -1.105317 1.332635 1.289220 5 1 0 -2.054009 2.018725 -0.108524 6 6 0 -0.739962 -1.182661 0.252429 7 1 0 -1.218135 -2.101473 -0.070187 8 1 0 -0.740462 -1.171885 1.336421 9 6 0 1.488864 0.010975 0.284711 10 1 0 1.936771 -0.108174 1.256163 11 6 0 0.739964 -1.182660 -0.252429 12 1 0 0.740464 -1.171884 -1.336421 13 1 0 1.218139 -2.101470 0.070188 14 6 0 1.554426 1.174221 -0.327676 15 1 0 2.054006 2.018729 0.108524 16 1 0 1.105315 1.332636 -1.289220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073468 0.000000 4 H 2.090731 3.040761 1.073016 0.000000 5 H 2.093204 2.419615 1.073798 1.823301 0.000000 6 C 1.508023 2.205156 2.494774 2.745019 3.479351 7 H 2.140500 2.428209 3.316857 3.695106 4.204306 8 H 2.141805 3.046985 2.680357 2.531396 3.740758 9 C 3.031684 3.758120 3.258314 3.079869 4.091167 10 H 3.758120 4.616937 3.833418 3.366203 4.723600 11 C 2.528532 3.053998 3.340005 3.479719 4.251572 12 H 2.734071 2.881926 3.679666 4.071057 4.415518 13 H 3.451990 3.960540 4.299252 4.321755 5.264495 14 C 3.258314 3.833418 3.177178 3.116677 3.712415 15 H 4.091167 4.723600 3.712415 3.441815 4.113745 16 H 3.079869 3.366203 3.116677 3.396357 3.441815 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084046 1.752385 0.000000 9 C 2.528532 3.451990 2.734071 0.000000 10 H 3.053998 3.960540 2.881926 1.076353 0.000000 11 C 1.563670 2.170618 2.171686 1.508023 2.205156 12 H 2.171686 2.510696 3.055688 2.141805 3.046985 13 H 2.170618 2.440315 2.510696 2.140500 2.428209 14 C 3.340005 4.299252 3.679666 1.316229 2.073468 15 H 4.251572 5.264495 4.415518 2.093204 2.419615 16 H 3.479719 4.321755 4.071058 2.090731 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084046 0.000000 13 H 1.084871 1.752385 0.000000 14 C 2.494774 2.680357 3.316857 0.000000 15 H 3.479351 3.740758 4.204306 1.073798 0.000000 16 H 2.745019 2.531396 3.695106 1.073016 1.823301 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): 4.7631399 3.0972229 2.1290902 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 224.8750995593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 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) = -231.686856711 A.U. after 9 cycles NFock= 9 Conv=0.62D-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= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.001207522 -0.000288233 0.000273255 2 1 0.000006478 -0.000124035 0.000012761 3 6 -0.004589333 -0.000623040 -0.000018564 4 1 -0.000508440 0.000043434 0.000004827 5 1 -0.000500323 -0.000200119 -0.000027641 6 6 0.000401420 0.000916966 0.001036817 7 1 0.000055060 0.000059172 0.000268476 8 1 0.000149473 0.000215850 0.000035996 9 6 0.001207523 -0.000288231 -0.000273255 10 1 -0.000006478 -0.000124035 -0.000012761 11 6 -0.000401422 0.000916965 -0.001036817 12 1 -0.000149473 0.000215849 -0.000035996 13 1 -0.000055060 0.000059172 -0.000268476 14 6 0.004589334 -0.000623032 0.000018565 15 1 0.000500324 -0.000200118 0.000027641 16 1 0.000508440 0.000043435 -0.000004827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589334 RMS 0.001038013 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010807120 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91233 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495640 0.008559 -0.283440 2 1 0 -1.936436 -0.117268 -1.257377 3 6 0 -1.581315 1.170991 0.327895 4 1 0 -1.139864 1.336166 1.292037 5 1 0 -2.090277 2.007994 -0.111817 6 6 0 -0.737420 -1.177053 0.258537 7 1 0 -1.215766 -2.100029 -0.052034 8 1 0 -0.729601 -1.156642 1.342405 9 6 0 1.495640 0.008561 0.283440 10 1 0 1.936437 -0.117265 1.257377 11 6 0 0.737422 -1.177052 -0.258537 12 1 0 0.729603 -1.156641 -1.342404 13 1 0 1.215770 -2.100027 0.052034 14 6 0 1.581313 1.170994 -0.327896 15 1 0 2.090274 2.007997 0.111817 16 1 0 1.139862 1.336168 -1.292037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073358 0.000000 4 H 2.090753 3.040808 1.073187 0.000000 5 H 2.093033 2.419238 1.073761 1.823580 0.000000 6 C 1.508082 2.204264 2.496053 2.747062 3.480216 7 H 2.139631 2.429723 3.313238 3.690491 4.200499 8 H 2.141934 3.048871 2.678156 2.526845 3.739133 9 C 3.044522 3.764187 3.289509 3.118603 4.124653 10 H 3.764187 4.617698 3.859808 3.402541 4.754560 11 C 2.528410 3.044724 3.351679 3.499249 4.261681 12 H 2.725949 2.862742 3.680776 4.080352 4.413726 13 H 3.451148 3.947441 4.312695 4.346727 5.275663 14 C 3.289509 3.859808 3.229904 3.171162 3.771980 15 H 4.124653 4.754560 3.771980 3.504007 4.186528 16 H 3.118603 3.402541 3.171162 3.445952 3.504007 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528410 3.451148 2.725949 0.000000 10 H 3.044723 3.947441 2.862742 1.076423 0.000000 11 C 1.562858 2.170133 2.171540 1.508082 2.204264 12 H 2.171540 2.517836 3.055728 2.141934 3.048871 13 H 2.170133 2.433762 2.517836 2.139631 2.429723 14 C 3.351679 4.312695 3.680776 1.316177 2.073358 15 H 4.261681 5.275663 4.413726 2.093033 2.419238 16 H 3.499249 4.346727 4.080352 2.090753 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 H 1.084967 1.752368 0.000000 14 C 2.496053 2.678156 3.313238 0.000000 15 H 3.480216 3.739133 4.200499 1.073761 0.000000 16 H 2.747062 2.526845 3.690491 1.073187 1.823580 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): 4.7888005 3.0423558 2.1094066 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 224.4700724906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000016 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) = -231.687551477 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=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= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. 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 -0.001010887 -0.000224503 0.000264798 2 1 0.000024033 -0.000101222 0.000015675 3 6 -0.003980248 -0.000600256 -0.000030656 4 1 -0.000458791 0.000028042 -0.000001123 5 1 -0.000423727 -0.000180305 -0.000030741 6 6 0.000360758 0.000820235 0.000946416 7 1 0.000054306 0.000062996 0.000245131 8 1 0.000134154 0.000195010 0.000021053 9 6 0.001010887 -0.000224502 -0.000264799 10 1 -0.000024033 -0.000101222 -0.000015675 11 6 -0.000360760 0.000820234 -0.000946416 12 1 -0.000134154 0.000195010 -0.000021053 13 1 -0.000054306 0.000062996 -0.000245131 14 6 0.003980249 -0.000600249 0.000030656 15 1 0.000423727 -0.000180305 0.000030741 16 1 0.000458791 0.000028043 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980249 RMS 0.000903777 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012968512 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22664 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502119 0.006217 -0.282083 2 1 0 -1.934934 -0.125952 -1.258833 3 6 0 -1.608102 1.167504 0.328126 4 1 0 -1.175293 1.339149 1.295224 5 1 0 -2.125763 1.997033 -0.115495 6 6 0 -0.734813 -1.171281 0.264802 7 1 0 -1.213295 -2.098344 -0.033448 8 1 0 -0.718493 -1.140988 1.348378 9 6 0 1.502119 0.006220 0.282083 10 1 0 1.934934 -0.125949 1.258834 11 6 0 0.734815 -1.171279 -0.264802 12 1 0 0.718495 -1.140987 -1.348378 13 1 0 1.213299 -2.098342 0.033449 14 6 0 1.608100 1.167507 -0.328127 15 1 0 2.125760 1.997036 0.115495 16 1 0 1.175291 1.339151 -1.295224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316122 2.073232 0.000000 4 H 2.090795 3.040853 1.073342 0.000000 5 H 2.092852 2.418823 1.073727 1.823824 0.000000 6 C 1.508092 2.203285 2.497310 2.749191 3.481031 7 H 2.138788 2.431596 3.309437 3.685536 4.196599 8 H 2.142091 3.050832 2.676089 2.522414 3.737714 9 C 3.056752 3.768983 3.320268 3.157799 4.157275 10 H 3.768983 4.616766 3.884887 3.438219 4.783837 11 C 2.527978 3.034530 3.363143 3.519154 4.271230 12 H 2.717387 2.842358 3.681420 4.089760 4.411006 13 H 3.449960 3.933406 4.325840 4.371933 5.286172 14 C 3.320268 3.884887 3.282473 3.226764 3.830805 15 H 4.157275 4.783837 3.830805 3.566725 4.257794 16 H 3.157799 3.438219 3.226764 3.497951 3.566725 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527978 3.449960 2.717387 0.000000 10 H 3.034530 3.933406 2.842358 1.076494 0.000000 11 C 1.562142 2.169817 2.171491 1.508092 2.203285 12 H 2.171491 2.525349 3.055721 2.142091 3.050832 13 H 2.169817 2.427516 2.525349 2.138788 2.431596 14 C 3.363143 4.325840 3.681420 1.316122 2.073232 15 H 4.271230 5.286172 4.411006 2.092852 2.418823 16 H 3.519154 4.371933 4.089760 2.090795 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.084123 0.000000 13 H 1.085055 1.752371 0.000000 14 C 2.497310 2.676089 3.309437 0.000000 15 H 3.481031 3.737714 4.196599 1.073727 0.000000 16 H 2.749191 2.522414 3.685536 1.073342 1.823824 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): 4.8158020 2.9892001 2.0902809 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 224.0826691645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000028 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) = -231.688156113 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000847417 -0.000158265 0.000249514 2 1 0.000034720 -0.000079080 0.000019139 3 6 -0.003438614 -0.000577578 -0.000024391 4 1 -0.000410437 0.000013393 -0.000006600 5 1 -0.000358225 -0.000162361 -0.000028600 6 6 0.000315364 0.000726791 0.000833853 7 1 0.000052936 0.000065123 0.000216733 8 1 0.000116065 0.000171972 0.000007253 9 6 0.000847417 -0.000158263 -0.000249514 10 1 -0.000034720 -0.000079080 -0.000019139 11 6 -0.000315366 0.000726790 -0.000833853 12 1 -0.000116065 0.000171972 -0.000007253 13 1 -0.000052936 0.000065123 -0.000216733 14 6 0.003438615 -0.000577572 0.000024391 15 1 0.000358225 -0.000162360 0.000028600 16 1 0.000410437 0.000013393 0.000006600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438615 RMS 0.000783044 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015479651 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54097 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508355 0.004020 -0.280684 2 1 0 -1.932459 -0.134027 -1.260515 3 6 0 -1.634864 1.163720 0.328507 4 1 0 -1.211535 1.341411 1.298859 5 1 0 -2.160682 1.985845 -0.119212 6 6 0 -0.732199 -1.165364 0.271034 7 1 0 -1.210702 -2.096377 -0.014920 8 1 0 -0.707461 -1.125188 1.354158 9 6 0 1.508355 0.004022 0.280684 10 1 0 1.932459 -0.134024 1.260515 11 6 0 0.732201 -1.165363 -0.271034 12 1 0 0.707463 -1.125187 -1.354158 13 1 0 1.210705 -2.096375 0.014921 14 6 0 1.634862 1.163723 -0.328507 15 1 0 2.160679 1.985848 0.119211 16 1 0 1.211533 1.341412 -1.298859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 H 2.090855 3.040895 1.073482 0.000000 5 H 2.092662 2.418370 1.073697 1.824034 0.000000 6 C 1.508068 2.202253 2.498548 2.751382 3.481806 7 H 2.137965 2.433774 3.305464 3.680272 4.192598 8 H 2.142254 3.052791 2.674161 2.518185 3.736468 9 C 3.068498 3.772738 3.350674 3.197357 4.189197 10 H 3.772738 4.614453 3.908781 3.473194 4.811579 11 C 2.527379 3.023762 3.374474 3.539292 4.280413 12 H 2.708746 2.821410 3.681977 4.099409 4.407933 13 H 3.448526 3.918804 4.338643 4.397058 5.296108 14 C 3.350674 3.908781 3.335083 3.283576 3.889196 15 H 4.189197 4.811579 3.889196 3.630248 4.327934 16 H 3.197357 3.473194 3.283576 3.552380 3.630248 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527379 3.448526 2.708746 0.000000 10 H 3.023762 3.918804 2.821410 1.076563 0.000000 11 C 1.561508 2.169621 2.171518 1.508068 2.202253 12 H 2.171518 2.533007 3.055648 2.142254 3.052791 13 H 2.169621 2.421591 2.533007 2.137965 2.433774 14 C 3.374474 4.338643 3.681977 1.316064 2.073090 15 H 4.280413 5.296108 4.407933 2.092662 2.418370 16 H 3.539292 4.397058 4.099409 2.090855 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.085136 1.752380 0.000000 14 C 2.498548 2.674161 3.305464 0.000000 15 H 3.481806 3.736468 4.192598 1.073697 0.000000 16 H 2.751382 2.518185 3.680272 1.073482 1.824034 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): 4.8442422 2.9374241 2.0715703 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 223.7091626386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000031 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=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) = -231.688678619 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000711147 -0.000090850 0.000228457 2 1 0.000040252 -0.000057681 0.000022331 3 6 -0.002954170 -0.000555200 -0.000004459 4 1 -0.000363744 -0.000000580 -0.000011041 5 1 -0.000301700 -0.000145609 -0.000022879 6 6 0.000266249 0.000637249 0.000706911 7 1 0.000050381 0.000064995 0.000184869 8 1 0.000096348 0.000147672 -0.000004080 9 6 0.000711148 -0.000090848 -0.000228458 10 1 -0.000040252 -0.000057681 -0.000022331 11 6 -0.000266251 0.000637248 -0.000706911 12 1 -0.000096348 0.000147672 0.000004080 13 1 -0.000050381 0.000064995 -0.000184869 14 6 0.002954171 -0.000555195 0.000004459 15 1 0.000301700 -0.000145608 0.000022879 16 1 0.000363744 -0.000000579 0.000011041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954171 RMS 0.000673948 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018279979 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85529 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514390 0.002053 -0.279301 2 1 0 -1.929136 -0.141239 -1.262453 3 6 0 -1.661678 1.159594 0.329202 4 1 0 -1.248581 1.342721 1.303085 5 1 0 -2.195212 1.974448 -0.122594 6 6 0 -0.729649 -1.159326 0.277038 7 1 0 -1.207989 -2.094094 0.003031 8 1 0 -0.696849 -1.109525 1.359570 9 6 0 1.514390 0.002056 0.279301 10 1 0 1.929136 -0.141235 1.262453 11 6 0 0.729651 -1.159324 -0.277038 12 1 0 0.696851 -1.109525 -1.359570 13 1 0 1.207992 -2.094092 -0.003030 14 6 0 1.661676 1.159597 -0.329202 15 1 0 2.195208 1.974452 0.122594 16 1 0 1.248578 1.342723 -1.303085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.090930 3.040933 1.073607 0.000000 5 H 2.092466 2.417893 1.073669 1.824212 0.000000 6 C 1.508023 2.201204 2.499757 2.753597 3.482545 7 H 2.137154 2.436216 3.301319 3.674709 4.188488 8 H 2.142401 3.054687 2.672350 2.514182 3.735344 9 C 3.079862 3.775634 3.380798 3.237209 4.220545 10 H 3.775634 4.611010 3.931547 3.507372 4.837842 11 C 2.526762 3.012754 3.385759 3.559553 4.289429 12 H 2.700403 2.800503 3.682867 4.109494 4.405113 13 H 3.446958 3.904018 4.351076 4.421806 5.305574 14 C 3.380798 3.931547 3.387946 3.341779 3.947436 15 H 4.220545 4.837842 3.947436 3.694905 4.397261 16 H 3.237209 3.507372 3.341779 3.609421 3.694905 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084173 1.752381 0.000000 9 C 2.526762 3.446958 2.700403 0.000000 10 H 3.012754 3.904018 2.800503 1.076631 0.000000 11 C 1.560947 2.169489 2.171605 1.508023 2.201204 12 H 2.171605 2.540566 3.055507 2.142401 3.054687 13 H 2.169489 2.415989 2.540566 2.137154 2.436216 14 C 3.385759 4.351076 3.682867 1.316005 2.072936 15 H 4.289429 5.305574 4.405113 2.092466 2.417893 16 H 3.559553 4.421806 4.109494 2.090930 3.040933 11 12 13 14 15 11 C 0.000000 12 H 1.084173 0.000000 13 H 1.085210 1.752381 0.000000 14 C 2.499757 2.672350 3.301319 0.000000 15 H 3.482545 3.735344 4.188488 1.073669 0.000000 16 H 2.753597 2.514182 3.674709 1.073607 1.824212 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): 4.8742213 2.8867240 2.0531443 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 223.3459132790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 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=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126149 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=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595039 -0.000023341 0.000203186 2 1 0.000042615 -0.000037027 0.000024900 3 6 -0.002518714 -0.000533633 0.000024412 4 1 -0.000319413 -0.000013977 -0.000014333 5 1 -0.000252485 -0.000129431 -0.000015251 6 6 0.000215480 0.000551945 0.000574237 7 1 0.000046269 0.000062336 0.000151415 8 1 0.000076304 0.000123126 -0.000012040 9 6 0.000595039 -0.000023340 -0.000203186 10 1 -0.000042615 -0.000037027 -0.000024899 11 6 -0.000215481 0.000551944 -0.000574237 12 1 -0.000076304 0.000123126 0.000012040 13 1 -0.000046269 0.000062336 -0.000151415 14 6 0.002518715 -0.000533629 -0.000024412 15 1 0.000252485 -0.000129431 0.000015251 16 1 0.000319413 -0.000013977 0.000014333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518715 RMS 0.000575292 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021387509 at pt 36 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16960 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520226 0.000424 -0.278006 2 1 0 -1.924958 -0.147258 -1.264747 3 6 0 -1.688610 1.155070 0.330401 4 1 0 -1.286494 1.342781 1.308125 5 1 0 -2.229450 1.962889 -0.125260 6 6 0 -0.727240 -1.153199 0.282615 7 1 0 -1.205195 -2.091472 0.019866 8 1 0 -0.687011 -1.094302 1.364457 9 6 0 1.520226 0.000426 0.278006 10 1 0 1.924958 -0.147254 1.264747 11 6 0 0.727242 -1.153198 -0.282615 12 1 0 0.687013 -1.094301 -1.364457 13 1 0 1.205198 -2.091470 -0.019866 14 6 0 1.688608 1.155072 -0.330401 15 1 0 2.229447 1.962893 0.125260 16 1 0 1.286492 1.342783 -1.308125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.091020 3.040973 1.073721 0.000000 5 H 2.092271 2.417409 1.073642 1.824360 0.000000 6 C 1.507968 2.200176 2.500924 2.755785 3.483246 7 H 2.136352 2.438906 3.296992 3.668830 4.184257 8 H 2.142512 3.056488 2.670608 2.510364 3.734273 9 C 3.090874 3.777723 3.410657 3.277307 4.251347 10 H 3.777723 4.606538 3.953091 3.540553 4.862503 11 C 2.526258 3.001777 3.397092 3.579874 4.298464 12 H 2.692713 2.780149 3.684535 4.120290 4.403156 13 H 3.445373 3.889417 4.363122 4.445916 5.314673 14 C 3.410657 3.953091 3.441259 3.401652 4.005725 15 H 4.251347 4.862503 4.005725 3.761057 4.465929 16 H 3.277307 3.540553 3.401652 3.669471 3.761057 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526258 3.445373 2.692713 0.000000 10 H 3.001777 3.889417 2.780149 1.076696 0.000000 11 C 1.560450 2.169370 2.171734 1.507968 2.200176 12 H 2.171734 2.547774 3.055310 2.142512 3.056488 13 H 2.169370 2.410720 2.547774 2.136352 2.438906 14 C 3.397092 4.363122 3.684535 1.315948 2.072779 15 H 4.298464 5.314673 4.403156 2.092271 2.417409 16 H 3.579874 4.445916 4.120290 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.085280 1.752366 0.000000 14 C 2.500924 2.670608 3.296992 0.000000 15 H 3.483246 3.734273 4.184257 1.073642 0.000000 16 H 2.755785 2.510364 3.668830 1.073721 1.824360 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): 4.9058117 2.8368853 2.0349148 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 222.9900863394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 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) = -231.689505557 A.U. after 9 cycles NFock= 9 Conv=0.77D-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= 4.79D-02 3.31D-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 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492758 0.000043598 0.000175805 2 1 0.000043713 -0.000017056 0.000027141 3 6 -0.002126358 -0.000513776 0.000057588 4 1 -0.000278369 -0.000026992 -0.000017073 5 1 -0.000209418 -0.000113377 -0.000007250 6 6 0.000165756 0.000471169 0.000444171 7 1 0.000040483 0.000057139 0.000118253 8 1 0.000057205 0.000099293 -0.000016210 9 6 0.000492758 0.000043599 -0.000175805 10 1 -0.000043713 -0.000017057 -0.000027141 11 6 -0.000165757 0.000471168 -0.000444171 12 1 -0.000057205 0.000099293 0.000016210 13 1 -0.000040483 0.000057139 -0.000118253 14 6 0.002126359 -0.000513773 -0.000057587 15 1 0.000209418 -0.000113376 0.000007250 16 1 0.000278369 -0.000026991 0.000017073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126359 RMS 0.000486551 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 = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025004481 at pt 48 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48389 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525799 -0.000737 -0.276882 2 1 0 -1.919731 -0.151653 -1.267566 3 6 0 -1.715693 1.150084 0.332321 4 1 0 -1.325422 1.341207 1.314291 5 1 0 -2.263378 1.951256 -0.126823 6 6 0 -0.725055 -1.147037 0.287569 7 1 0 -1.202400 -2.088497 0.035031 8 1 0 -0.678302 -1.079852 1.368681 9 6 0 1.525799 -0.000735 0.276882 10 1 0 1.919731 -0.151650 1.267566 11 6 0 0.725057 -1.147036 -0.287568 12 1 0 0.678304 -1.079851 -1.368681 13 1 0 1.202404 -2.088495 -0.035031 14 6 0 1.715691 1.150086 -0.332321 15 1 0 2.263375 1.951260 0.126822 16 1 0 1.325420 1.341209 -1.314291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.091123 3.041022 1.073827 0.000000 5 H 2.092084 2.416943 1.073615 1.824480 0.000000 6 C 1.507912 2.199200 2.502025 2.757890 3.483902 7 H 2.135560 2.441861 3.292454 3.662582 4.179889 8 H 2.142573 3.058185 2.668864 2.506641 3.733177 9 C 3.101437 3.778859 3.440164 3.317603 4.281485 10 H 3.778859 4.600909 3.973097 3.572370 4.885175 11 C 2.525960 2.991001 3.408561 3.600246 4.307667 12 H 2.685998 2.760717 3.687443 4.132163 4.402649 13 H 3.443881 3.875335 4.374772 4.469164 5.323500 14 C 3.440164 3.973097 3.495161 3.463557 4.064123 15 H 4.281485 4.885175 4.064123 3.829061 4.533854 16 H 3.317603 3.572370 3.463557 3.733150 3.829061 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 2.525960 3.443881 2.685998 0.000000 10 H 2.991001 3.875335 2.760717 1.076760 0.000000 11 C 1.560003 2.169219 2.171887 1.507912 2.199200 12 H 2.171887 2.554373 3.055083 2.142573 3.058185 13 H 2.169219 2.405824 2.554373 2.135560 2.441861 14 C 3.408561 4.374772 3.687443 1.315894 2.072629 15 H 4.307667 5.323500 4.402649 2.092084 2.416943 16 H 3.600246 4.469164 4.132163 2.091123 3.041022 11 12 13 14 15 11 C 0.000000 12 H 1.084206 0.000000 13 H 1.085348 1.752331 0.000000 14 C 2.502025 2.668864 3.292454 0.000000 15 H 3.483902 3.733177 4.179889 1.073615 0.000000 16 H 2.757890 2.506641 3.662582 1.073827 1.824480 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): 4.9390202 2.7878364 2.0168633 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 222.6402967399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 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=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823817 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-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 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000400271 0.000109708 0.000148729 2 1 0.000045092 0.000002411 0.000030215 3 6 -0.001773534 -0.000497023 0.000090719 4 1 -0.000241606 -0.000039920 -0.000020685 5 1 -0.000171900 -0.000097125 -0.000000135 6 6 0.000119757 0.000395325 0.000323754 7 1 0.000033191 0.000049654 0.000087030 8 1 0.000040109 0.000076968 -0.000016686 9 6 0.000400271 0.000109709 -0.000148729 10 1 -0.000045092 0.000002411 -0.000030215 11 6 -0.000119757 0.000395324 -0.000323755 12 1 -0.000040110 0.000076968 0.000016686 13 1 -0.000033191 0.000049654 -0.000087030 14 6 0.001773535 -0.000497020 -0.000090719 15 1 0.000171900 -0.000097125 0.000000135 16 1 0.000241606 -0.000039920 0.000020685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773535 RMS 0.000407829 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 39 Maximum DWI gradient std dev = 0.029728400 at pt 96 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79814 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530964 -0.001268 -0.276020 2 1 0 -1.913055 -0.153878 -1.271141 3 6 0 -1.742901 1.144570 0.335200 4 1 0 -1.365570 1.337526 1.321968 5 1 0 -2.296826 1.939690 -0.126904 6 6 0 -0.723179 -1.140921 0.291703 7 1 0 -1.199734 -2.085169 0.047941 8 1 0 -0.671079 -1.066560 1.372117 9 6 0 1.530964 -0.001265 0.276020 10 1 0 1.913055 -0.153875 1.271141 11 6 0 0.723181 -1.140920 -0.291703 12 1 0 0.671081 -1.066559 -1.372116 13 1 0 1.199737 -2.085167 -0.047941 14 6 0 1.742899 1.144573 -0.335201 15 1 0 2.296822 1.939693 0.126904 16 1 0 1.365568 1.337528 -1.321969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091241 3.041092 1.073928 0.000000 5 H 2.091912 2.416523 1.073587 1.824574 0.000000 6 C 1.507858 2.198304 2.503037 2.759857 3.484503 7 H 2.134785 2.445136 3.287668 3.655883 4.175364 8 H 2.142569 3.059788 2.667038 2.502891 3.731977 9 C 3.111293 3.778658 3.469097 3.358017 4.310641 10 H 3.778658 4.593726 3.990985 3.602255 4.905164 11 C 2.525910 2.980485 3.420239 3.620706 4.317147 12 H 2.680536 2.742433 3.692063 4.145559 4.404152 13 H 3.442583 3.862068 4.386014 4.491355 5.332134 14 C 3.469097 3.990985 3.549682 3.527892 4.122496 15 H 4.310641 4.905164 4.122496 3.899218 4.600654 16 H 3.358017 3.602255 3.527892 3.801252 3.899218 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525910 3.442583 2.680536 0.000000 10 H 2.980485 3.862068 2.742433 1.076825 0.000000 11 C 1.559590 2.169001 2.172047 1.507858 2.198304 12 H 2.172047 2.560093 3.054866 2.142569 3.059788 13 H 2.169001 2.401386 2.560093 2.134785 2.445136 14 C 3.420239 4.386014 3.692063 1.315846 2.072499 15 H 4.317147 5.332134 4.404152 2.091912 2.416523 16 H 3.620706 4.491355 4.145559 2.091241 3.041092 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 H 1.085416 1.752278 0.000000 14 C 2.503037 2.667038 3.287668 0.000000 15 H 3.484503 3.731977 4.175364 1.073587 0.000000 16 H 2.759857 2.502891 3.655883 1.073928 1.824574 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): 4.9737425 2.7396923 1.9990604 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 222.2970748320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 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) = -231.690088302 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.73D-02 3.31D-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 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316723 0.000174997 0.000124346 2 1 0.000047773 0.000021631 0.000036238 3 6 -0.001458741 -0.000485086 0.000120094 4 1 -0.000210068 -0.000053187 -0.000027579 5 1 -0.000139797 -0.000080570 0.000005289 6 6 0.000079707 0.000325086 0.000218004 7 1 0.000024848 0.000040370 0.000059006 8 1 0.000025724 0.000056757 -0.000014075 9 6 0.000316723 0.000174998 -0.000124347 10 1 -0.000047773 0.000021631 -0.000036238 11 6 -0.000079708 0.000325086 -0.000218004 12 1 -0.000025724 0.000056757 0.000014075 13 1 -0.000024848 0.000040370 -0.000059006 14 6 0.001458742 -0.000485084 -0.000120093 15 1 0.000139797 -0.000080570 -0.000005289 16 1 0.000210068 -0.000053187 0.000027579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458742 RMS 0.000339808 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036950464 at pt 144 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11234 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535492 -0.000978 -0.275507 2 1 0 -1.904371 -0.153286 -1.275721 3 6 0 -1.770118 1.138470 0.339273 4 1 0 -1.407127 1.331204 1.331560 5 1 0 -2.329448 1.928395 -0.125155 6 6 0 -0.721696 -1.134970 0.294826 7 1 0 -1.197365 -2.081504 0.057986 8 1 0 -0.665691 -1.054880 1.374653 9 6 0 1.535492 -0.000976 0.275507 10 1 0 1.904371 -0.153282 1.275721 11 6 0 0.721698 -1.134969 -0.294826 12 1 0 0.665693 -1.054879 -1.374653 13 1 0 1.197369 -2.081502 -0.057985 14 6 0 1.770117 1.138472 -0.339274 15 1 0 2.329445 1.928399 0.125154 16 1 0 1.407124 1.331207 -1.331560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091376 3.041197 1.074031 0.000000 5 H 2.091759 2.416172 1.073557 1.824645 0.000000 6 C 1.507806 2.197508 2.503935 2.761639 3.485033 7 H 2.134042 2.448807 3.282590 3.648639 4.170665 8 H 2.142496 3.061320 2.665062 2.498996 3.730609 9 C 3.120025 3.776528 3.497065 3.398376 4.338290 10 H 3.776528 4.584361 4.005924 3.629440 4.921489 11 C 2.526106 2.970201 3.432164 3.641296 4.326948 12 H 2.676573 2.725414 3.698851 4.160957 4.408178 13 H 3.441573 3.849894 4.396818 4.512294 5.340620 14 C 3.497065 4.005924 3.604676 3.594955 4.180461 15 H 4.338290 4.921489 4.180461 3.971652 4.665612 16 H 3.398376 3.629440 3.594955 3.874560 3.971652 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 2.526106 3.441573 2.676573 0.000000 10 H 2.970201 3.849894 2.725414 1.076892 0.000000 11 C 1.559191 2.168688 2.172193 1.507806 2.197508 12 H 2.172193 2.564643 3.054712 2.142496 3.061320 13 H 2.168688 2.397540 2.564643 2.134042 2.448807 14 C 3.432164 4.396818 3.698851 1.315806 2.072405 15 H 4.326948 5.340620 4.408179 2.091759 2.416172 16 H 3.641296 4.512294 4.160957 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.084240 0.000000 13 H 1.085487 1.752212 0.000000 14 C 2.503935 2.665062 3.282590 0.000000 15 H 3.485033 3.730609 4.170665 1.073557 0.000000 16 H 2.761639 2.498996 3.648639 1.074031 1.824645 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): 5.0097164 2.6927830 1.9816734 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 221.9630752767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306915 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=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-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 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244207 0.000239067 0.000104494 2 1 0.000052321 0.000040832 0.000048180 3 6 -0.001182093 -0.000479392 0.000143048 4 1 -0.000184586 -0.000067250 -0.000040961 5 1 -0.000113150 -0.000063902 0.000008827 6 6 0.000047002 0.000261360 0.000129826 7 1 0.000016252 0.000030157 0.000035067 8 1 0.000014329 0.000039125 -0.000009575 9 6 0.000244207 0.000239068 -0.000104494 10 1 -0.000052321 0.000040832 -0.000048180 11 6 -0.000047003 0.000261360 -0.000129826 12 1 -0.000014329 0.000039125 0.000009575 13 1 -0.000016252 0.000030156 -0.000035067 14 6 0.001182093 -0.000479390 -0.000143048 15 1 0.000113150 -0.000063901 -0.000008827 16 1 0.000184587 -0.000067249 0.000040961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182093 RMS 0.000283644 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049313353 at pt 144 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42646 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539113 0.000321 -0.275411 2 1 0 -1.893090 -0.149219 -1.281490 3 6 0 -1.797110 1.131755 0.344718 4 1 0 -1.450145 1.321739 1.343366 5 1 0 -2.360743 1.917632 -0.121304 6 6 0 -0.720681 -1.129334 0.296763 7 1 0 -1.195487 -2.077542 0.064576 8 1 0 -0.662446 -1.045304 1.376199 9 6 0 1.539113 0.000324 0.275411 10 1 0 1.893090 -0.149216 1.281490 11 6 0 0.720683 -1.129333 -0.296763 12 1 0 0.662448 -1.045303 -1.376199 13 1 0 1.195490 -2.077540 -0.064575 14 6 0 1.797108 1.131758 -0.344719 15 1 0 2.360740 1.917636 0.121303 16 1 0 1.450143 1.321741 -1.343366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091530 3.041346 1.074139 0.000000 5 H 2.091627 2.415906 1.073527 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 2.763196 3.485482 7 H 2.133351 2.452952 3.277197 3.640779 4.165788 8 H 2.142356 3.062803 2.662893 2.494882 3.729036 9 C 3.127120 3.771779 3.523539 3.438362 4.363752 10 H 3.771779 4.572092 4.016965 3.653048 4.933030 11 C 2.526509 2.960088 3.444314 3.662004 4.337045 12 H 2.674310 2.709743 3.708175 4.178752 4.415136 13 H 3.440932 3.839093 4.407125 4.531753 5.348963 14 C 3.523539 4.016965 3.659744 3.664748 4.237362 15 H 4.363752 4.933030 4.237362 4.046156 4.727711 16 H 3.438362 3.653048 3.664748 3.953506 4.046156 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526509 3.440932 2.674310 0.000000 10 H 2.960088 3.839093 2.709743 1.076967 0.000000 11 C 1.558782 2.168265 2.172305 1.507758 2.196827 12 H 2.172305 2.567736 3.054674 2.142356 3.062803 13 H 2.168265 2.394462 2.567736 2.133351 2.452952 14 C 3.444314 4.407125 3.708175 1.315776 2.072356 15 H 4.337045 5.348963 4.415136 2.091627 2.415906 16 H 3.662004 4.531753 4.178752 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.084267 0.000000 13 H 1.085565 1.752143 0.000000 14 C 2.504700 2.662893 3.277197 0.000000 15 H 3.485482 3.729036 4.165788 1.073527 0.000000 16 H 2.763196 2.494882 3.640779 1.074139 1.824701 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): 5.0464986 2.6476439 1.9649528 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 221.6428677216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 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) = -231.690487992 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= 4.66D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000186189 0.000300224 0.000089933 2 1 0.000058861 0.000059892 0.000069137 3 6 -0.000944701 -0.000480021 0.000158375 4 1 -0.000165642 -0.000082233 -0.000064039 5 1 -0.000091811 -0.000047806 0.000011051 6 6 0.000022069 0.000205027 0.000060333 7 1 0.000008569 0.000020464 0.000015840 8 1 0.000005752 0.000024451 -0.000005117 9 6 0.000186189 0.000300225 -0.000089933 10 1 -0.000058861 0.000059892 -0.000069137 11 6 -0.000022070 0.000205027 -0.000060333 12 1 -0.000005752 0.000024451 0.000005117 13 1 -0.000008569 0.000020464 -0.000015840 14 6 0.000944702 -0.000480020 -0.000158374 15 1 0.000091811 -0.000047806 -0.000011051 16 1 0.000165642 -0.000082232 0.000064038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944702 RMS 0.000240606 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070591200 at pt 192 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74049 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541586 0.002767 -0.275745 2 1 0 -1.878812 -0.141205 -1.288456 3 6 0 -1.823543 1.124449 0.351580 4 1 0 -1.494426 1.308813 1.357421 5 1 0 -2.390155 1.907661 -0.115249 6 6 0 -0.720179 -1.124169 0.297410 7 1 0 -1.194260 -2.073346 0.067300 8 1 0 -0.661523 -1.038251 1.376712 9 6 0 1.541586 0.002769 0.275745 10 1 0 1.878812 -0.141201 1.288456 11 6 0 0.720181 -1.124167 -0.297410 12 1 0 0.661525 -1.038250 -1.376712 13 1 0 1.194264 -2.073344 -0.067300 14 6 0 1.823541 1.124452 -0.351580 15 1 0 2.390152 1.907665 0.115249 16 1 0 1.494424 1.308816 -1.357421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315754 2.072354 0.000000 4 H 2.091701 3.041540 1.074255 0.000000 5 H 2.091519 2.415727 1.073499 1.824748 0.000000 6 C 1.507713 2.196274 2.505320 2.764504 3.485843 7 H 2.132735 2.457612 3.271499 3.632288 4.160758 8 H 2.142159 3.064246 2.660538 2.490545 3.727267 9 C 3.132107 3.763851 3.547959 3.477520 4.386351 10 H 3.763851 4.556337 4.023312 3.672334 4.938857 11 C 2.527062 2.950110 3.456587 3.682709 4.347339 12 H 2.673863 2.695513 3.720191 4.199085 4.425204 13 H 3.440721 3.829906 4.416843 4.549492 5.357122 14 C 3.547959 4.023312 3.714250 3.736787 4.292377 15 H 4.386352 4.938857 4.292377 4.122082 4.785860 16 H 3.477521 3.672334 3.736787 4.037771 4.122082 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527062 3.440721 2.673863 0.000000 10 H 2.950110 3.829906 2.695513 1.077048 0.000000 11 C 1.558348 2.167727 2.172366 1.507713 2.196274 12 H 2.172366 2.569150 3.054800 2.142159 3.064246 13 H 2.167727 2.392314 2.569150 2.132735 2.457612 14 C 3.456587 4.416843 3.720191 1.315754 2.072354 15 H 4.347339 5.357122 4.425204 2.091519 2.415727 16 H 3.682709 4.549492 4.199085 2.091701 3.041540 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 H 1.085653 1.752082 0.000000 14 C 2.505320 2.660538 3.271499 0.000000 15 H 3.485843 3.727267 4.160758 1.073499 0.000000 16 H 2.764504 2.490545 3.632288 1.074255 1.824748 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): 5.0835321 2.6049078 1.9491750 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 221.3419307999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 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=4723108. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690639877 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=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000144964 0.000354538 0.000080213 2 1 0.000066915 0.000077898 0.000100302 3 6 -0.000747775 -0.000484492 0.000166420 4 1 -0.000152885 -0.000097372 -0.000097836 5 1 -0.000075049 -0.000033515 0.000013075 6 6 0.000004302 0.000156665 0.000009222 7 1 0.000003175 0.000013271 0.000001719 8 1 -0.000000545 0.000013007 -0.000003077 9 6 0.000144963 0.000354539 -0.000080213 10 1 -0.000066915 0.000077898 -0.000100302 11 6 -0.000004302 0.000156664 -0.000009222 12 1 0.000000545 0.000013007 0.000003077 13 1 -0.000003175 0.000013271 -0.000001719 14 6 0.000747775 -0.000484491 -0.000166420 15 1 0.000075049 -0.000033515 -0.000013075 16 1 0.000152885 -0.000097372 0.000097836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747775 RMS 0.000211120 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103552442 at pt 287 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05449 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542798 0.006382 -0.276447 2 1 0 -1.861505 -0.129160 -1.296382 3 6 0 -1.849089 1.116630 0.359712 4 1 0 -1.539536 1.292452 1.373388 5 1 0 -2.417276 1.898657 -0.107134 6 6 0 -0.720180 -1.119578 0.296790 7 1 0 -1.193759 -2.068986 0.066125 8 1 0 -0.662867 -1.033901 1.376234 9 6 0 1.542798 0.006385 0.276447 10 1 0 1.861505 -0.129157 1.296382 11 6 0 0.720182 -1.119577 -0.296790 12 1 0 0.662869 -1.033901 -1.376234 13 1 0 1.193763 -2.068984 -0.066125 14 6 0 1.849087 1.116633 -0.359712 15 1 0 2.417272 1.898661 0.107133 16 1 0 1.539534 1.292455 -1.373388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091875 3.041762 1.074372 0.000000 5 H 2.091431 2.415623 1.073474 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 2.765556 3.486120 7 H 2.132213 2.462769 3.265547 3.623226 4.155622 8 H 2.141920 3.065642 2.658050 2.486057 3.725349 9 C 3.134740 3.752524 3.569941 3.515400 4.405679 10 H 3.752524 4.536873 4.024655 3.687002 4.938608 11 C 2.527702 2.940275 3.468829 3.703202 4.357677 12 H 2.675198 2.682796 3.734732 4.221721 4.438220 13 H 3.440951 3.822448 4.425881 4.565345 5.365021 14 C 3.569941 4.024655 3.767503 3.810160 4.344791 15 H 4.405679 4.938608 4.344791 4.198479 4.839294 16 H 3.515400 3.687002 3.810160 4.126191 4.198479 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 2.527702 3.440951 2.675198 0.000000 10 H 2.940275 3.822448 2.682796 1.077132 0.000000 11 C 1.557878 2.167085 2.172366 1.507676 2.195847 12 H 2.172366 2.568826 3.055103 2.141920 3.065642 13 H 2.167085 2.391182 2.568826 2.132213 2.462769 14 C 3.468829 4.425881 3.734732 1.315737 2.072388 15 H 4.357677 5.365021 4.438220 2.091431 2.415623 16 H 3.703202 4.565345 4.221721 2.091875 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 H 1.085752 1.752036 0.000000 14 C 2.505798 2.658050 3.265547 0.000000 15 H 3.486120 3.725349 4.155622 1.073474 0.000000 16 H 2.765556 2.486057 3.623226 1.074372 1.824789 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): 5.1203475 2.5650759 1.9345390 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 221.0647715780 Hartrees. 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000188 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=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) = -231.690770176 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= 4.58D-02 3.31D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. 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 -0.000119679 0.000397044 0.000074166 2 1 0.000075121 0.000093138 0.000138963 3 6 -0.000591147 -0.000488430 0.000168528 4 1 -0.000144692 -0.000110864 -0.000139217 5 1 -0.000061747 -0.000022358 0.000015890 6 6 -0.000007706 0.000116521 -0.000025248 7 1 0.000000959 0.000010146 -0.000007377 8 1 -0.000005222 0.000004801 -0.000005074 9 6 0.000119679 0.000397045 -0.000074167 10 1 -0.000075121 0.000093138 -0.000138963 11 6 0.000007706 0.000116521 0.000025248 12 1 0.000005222 0.000004801 0.000005074 13 1 -0.000000959 0.000010146 0.000007377 14 6 0.000591148 -0.000488429 -0.000168528 15 1 0.000061747 -0.000022357 -0.000015890 16 1 0.000144692 -0.000110864 0.000139217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591148 RMS 0.000193563 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146684393 at pt 283 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36851 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542805 0.011062 -0.277385 2 1 0 -1.841519 -0.113441 -1.304833 3 6 0 -1.873569 1.108401 0.368810 4 1 0 -1.584989 1.273022 1.390641 5 1 0 -2.442025 1.890628 -0.097322 6 6 0 -0.720615 -1.115571 0.295068 7 1 0 -1.193936 -2.064511 0.061459 8 1 0 -0.666171 -1.032094 1.374892 9 6 0 1.542805 0.011065 0.277385 10 1 0 1.841519 -0.113438 1.304833 11 6 0 0.720617 -1.115570 -0.295067 12 1 0 0.666173 -1.032093 -1.374892 13 1 0 1.193940 -2.064509 -0.061459 14 6 0 1.873567 1.108404 -0.368810 15 1 0 2.442022 1.890632 0.097322 16 1 0 1.584987 1.273024 -1.390641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.092040 3.041984 1.074484 0.000000 5 H 2.091360 2.415571 1.073453 1.824824 0.000000 6 C 1.507648 2.195535 2.506151 2.766369 3.486324 7 H 2.131791 2.468359 3.259408 3.613692 4.150430 8 H 2.141655 3.066968 2.655509 2.481539 3.723356 9 C 3.135085 3.737990 3.589445 3.551756 4.421768 10 H 3.737990 4.513882 4.021307 3.697376 4.932654 11 C 2.528377 2.930602 3.480888 3.723278 4.367909 12 H 2.678111 2.671582 3.751333 4.246111 4.453693 13 H 3.441569 3.816629 4.434197 4.579318 5.372582 14 C 3.589445 4.021307 3.819046 3.883861 4.394305 15 H 4.421768 4.932654 4.394305 4.274451 4.887924 16 H 3.551756 3.697376 3.883861 4.217141 4.274451 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 2.528377 3.441569 2.678111 0.000000 10 H 2.930602 3.816629 2.671582 1.077209 0.000000 11 C 1.557372 2.166360 2.172306 1.507648 2.195535 12 H 2.172306 2.566905 3.055562 2.141655 3.066968 13 H 2.166360 2.391038 2.566905 2.131791 2.468359 14 C 3.480888 4.434197 3.751333 1.315723 2.072440 15 H 4.367909 5.372582 4.453693 2.091360 2.415571 16 H 3.723278 4.579318 4.246111 2.092040 3.041984 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 H 1.085861 1.752007 0.000000 14 C 2.506151 2.655509 3.259408 0.000000 15 H 3.486324 3.723356 4.150430 1.073453 0.000000 16 H 2.766369 2.481539 3.613692 1.074484 1.824824 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): 5.1567943 2.5282894 1.9210761 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 220.8130696184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 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) = -231.690885016 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=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= 4.54D-02 3.33D-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= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-09. 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 -0.000106686 0.000424907 0.000070831 2 1 0.000081605 0.000103985 0.000179181 3 6 -0.000471711 -0.000488370 0.000166062 4 1 -0.000138592 -0.000120751 -0.000181797 5 1 -0.000050998 -0.000014919 0.000019622 6 6 -0.000015551 0.000084639 -0.000046195 7 1 0.000001633 0.000011053 -0.000012227 8 1 -0.000008737 -0.000000543 -0.000010701 9 6 0.000106685 0.000424907 -0.000070831 10 1 -0.000081605 0.000103985 -0.000179181 11 6 0.000015551 0.000084639 0.000046195 12 1 0.000008736 -0.000000543 0.000010701 13 1 -0.000001633 0.000011053 0.000012227 14 6 0.000471711 -0.000488369 -0.000166062 15 1 0.000050998 -0.000014919 -0.000019622 16 1 0.000138593 -0.000120751 0.000181797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488370 RMS 0.000184297 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193839347 at pt 279 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68261 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541796 0.016625 -0.278401 2 1 0 -1.819415 -0.094675 -1.313322 3 6 0 -1.897003 1.099849 0.378521 4 1 0 -1.630437 1.251065 1.408473 5 1 0 -2.464658 1.883430 -0.086273 6 6 0 -0.721377 -1.112065 0.292490 7 1 0 -1.194659 -2.059941 0.054001 8 1 0 -0.670983 -1.032409 1.372865 9 6 0 1.541796 0.016627 0.278401 10 1 0 1.819415 -0.094671 1.313322 11 6 0 0.721379 -1.112064 -0.292490 12 1 0 0.670984 -1.032409 -1.372865 13 1 0 1.194662 -2.059939 -0.054001 14 6 0 1.897001 1.099852 -0.378521 15 1 0 2.464654 1.883435 0.086272 16 1 0 1.630435 1.251068 -1.408473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.092187 3.042186 1.074582 0.000000 5 H 2.091303 2.415551 1.073436 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 2.766983 3.486471 7 H 2.131460 2.474301 3.253133 3.603784 4.145208 8 H 2.141371 3.068199 2.652993 2.477111 3.721354 9 C 3.133460 3.720714 3.606762 3.586637 4.435044 10 H 3.720714 4.487799 4.014037 3.704259 4.921893 11 C 2.529051 2.921098 3.492669 3.742819 4.377938 12 H 2.682298 2.661762 3.769407 4.271608 4.470983 13 H 3.442481 3.812193 4.441816 4.591597 5.379761 14 C 3.606762 4.014037 3.868796 3.957149 4.441111 15 H 4.435044 4.921893 4.441111 4.349469 4.932331 16 H 3.586637 3.704259 3.957149 4.309115 4.349469 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 2.529051 3.442481 2.682298 0.000000 10 H 2.921098 3.812193 2.661762 1.077274 0.000000 11 C 1.556839 2.165578 2.172193 1.507629 2.195314 12 H 2.172193 2.563668 3.056127 2.141371 3.068199 13 H 2.165578 2.391761 2.563668 2.131460 2.474301 14 C 3.492669 4.441816 3.769407 1.315710 2.072495 15 H 4.377938 5.379761 4.470983 2.091303 2.415551 16 H 3.742819 4.591597 4.271608 2.092187 3.042186 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 H 1.085975 1.751987 0.000000 14 C 2.506404 2.652993 3.253133 0.000000 15 H 3.486471 3.721354 4.145208 1.073436 0.000000 16 H 2.766983 2.477111 3.603784 1.074582 1.824849 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): 5.1931026 2.4943005 1.9086476 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 220.5853013796 Hartrees. 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 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) = -231.690988760 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=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= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000101718 0.000439324 0.000069791 2 1 0.000084992 0.000109924 0.000215433 3 6 -0.000383149 -0.000483791 0.000159957 4 1 -0.000132460 -0.000126142 -0.000219844 5 1 -0.000042376 -0.000010711 0.000023617 6 6 -0.000020488 0.000060625 -0.000057393 7 1 0.000003974 0.000014453 -0.000014088 8 1 -0.000011268 -0.000003684 -0.000017959 9 6 0.000101717 0.000439325 -0.000069791 10 1 -0.000084992 0.000109924 -0.000215433 11 6 0.000020488 0.000060625 0.000057393 12 1 0.000011268 -0.000003684 0.000017959 13 1 -0.000003974 0.000014453 0.000014088 14 6 0.000383149 -0.000483790 -0.000159957 15 1 0.000042376 -0.000010710 -0.000023617 16 1 0.000132460 -0.000126141 0.000219844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483791 RMS 0.000179457 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238396061 at pt 275 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99681 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540008 0.022876 -0.279348 2 1 0 -1.795762 -0.073523 -1.321425 3 6 0 -1.919555 1.091027 0.388533 4 1 0 -1.675714 1.227116 1.426282 5 1 0 -2.485608 1.876843 -0.074402 6 6 0 -0.722360 -1.108937 0.289313 7 1 0 -1.195767 -2.055265 0.044495 8 1 0 -0.676843 -1.034344 1.370331 9 6 0 1.540008 0.022878 0.279348 10 1 0 1.795762 -0.073520 1.321425 11 6 0 0.722362 -1.108935 -0.289313 12 1 0 0.676845 -1.034343 -1.370331 13 1 0 1.195771 -2.055263 -0.044495 14 6 0 1.919553 1.091030 -0.388533 15 1 0 2.485605 1.876847 0.074402 16 1 0 1.675712 1.227119 -1.426282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.092316 3.042362 1.074664 0.000000 5 H 2.091258 2.415549 1.073421 1.824864 0.000000 6 C 1.507621 2.195165 2.506583 2.767440 3.486576 7 H 2.131207 2.480531 3.246749 3.593565 4.139964 8 H 2.141076 3.069316 2.650558 2.472868 3.719394 9 C 3.130278 3.701233 3.622353 3.620292 4.446112 10 H 3.701233 4.459114 4.003753 3.708611 4.907380 11 C 2.529706 2.911749 3.504145 3.761804 4.387725 12 H 2.687451 2.653178 3.788415 4.297648 4.489493 13 H 3.443588 3.808820 4.448810 4.602459 5.386549 14 C 3.622353 4.003753 3.916961 4.029643 4.485714 15 H 4.446112 4.907380 4.485714 4.423382 4.973440 16 H 3.620292 3.708611 4.029643 4.401044 4.423382 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 2.529706 3.443588 2.687451 0.000000 10 H 2.911749 3.808820 2.653178 1.077324 0.000000 11 C 1.556287 2.164761 2.172040 1.507621 2.195165 12 H 2.172040 2.559432 3.056746 2.141076 3.069316 13 H 2.164761 2.393194 2.559432 2.131207 2.480531 14 C 3.504145 4.448810 3.788415 1.315700 2.072548 15 H 4.387725 5.386549 4.489493 2.091258 2.415549 16 H 3.761804 4.602459 4.297648 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.084544 0.000000 13 H 1.086088 1.751971 0.000000 14 C 2.506583 2.650558 3.246749 0.000000 15 H 3.486576 3.719394 4.139964 1.073421 0.000000 16 H 2.767440 2.472868 3.593565 1.074664 1.824864 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): 5.2297460 2.4626401 1.8970243 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 220.3779434712 Hartrees. 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 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) = -231.691084211 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=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= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-09. 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 -0.000101565 0.000444004 0.000070821 2 1 0.000084968 0.000111570 0.000245176 3 6 -0.000317499 -0.000476166 0.000150884 4 1 -0.000125212 -0.000127386 -0.000250853 5 1 -0.000035657 -0.000008694 0.000027147 6 6 -0.000023363 0.000043390 -0.000062245 7 1 0.000006745 0.000018597 -0.000014162 8 1 -0.000012901 -0.000005315 -0.000024903 9 6 0.000101564 0.000444004 -0.000070822 10 1 -0.000084968 0.000111570 -0.000245176 11 6 0.000023363 0.000043390 0.000062245 12 1 0.000012901 -0.000005315 0.000024903 13 1 -0.000006745 0.000018597 0.000014162 14 6 0.000317500 -0.000476166 -0.000150884 15 1 0.000035657 -0.000008694 -0.000027147 16 1 0.000125212 -0.000127386 0.000250854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476166 RMS 0.000176444 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277042705 at pt 272 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.31106 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537656 0.029654 -0.280113 2 1 0 -1.771035 -0.050540 -1.328828 3 6 0 -1.941432 1.081960 0.398617 4 1 0 -1.720781 1.201600 1.443627 5 1 0 -2.505329 1.870647 -0.062031 6 6 0 -0.723478 -1.106059 0.285745 7 1 0 -1.197125 -2.050461 0.033571 8 1 0 -0.683378 -1.037444 1.367436 9 6 0 1.537656 0.029657 0.280113 10 1 0 1.771036 -0.050536 1.328828 11 6 0 0.723479 -1.106058 -0.285745 12 1 0 0.683379 -1.037443 -1.367436 13 1 0 1.197128 -2.050459 -0.033571 14 6 0 1.941430 1.081964 -0.398617 15 1 0 2.505325 1.870651 0.062031 16 1 0 1.720779 1.201602 -1.443627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.092431 3.042513 1.074731 0.000000 5 H 2.091221 2.415558 1.073407 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 2.767778 3.486649 7 H 2.131018 2.487004 3.240264 3.583067 4.134685 8 H 2.140773 3.070313 2.648243 2.468872 3.717510 9 C 3.125924 3.680022 3.636680 3.653030 4.455562 10 H 3.680022 4.428251 3.991273 3.711308 4.890064 11 C 2.530338 2.902541 3.515328 3.780268 4.397275 12 H 2.693319 2.645680 3.807946 4.323815 4.508762 13 H 3.444808 3.806227 4.455266 4.612179 5.392965 14 C 3.636680 3.991273 3.963862 4.101216 4.528684 15 H 4.455562 4.890064 4.528684 4.496267 5.012190 16 H 3.653030 3.711308 4.101216 4.492280 4.496267 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 2.530338 3.444808 2.693319 0.000000 10 H 2.902541 3.806227 2.645680 1.077358 0.000000 11 C 1.555727 2.163927 2.171857 1.507623 2.195073 12 H 2.171857 2.554471 3.057377 2.140773 3.070313 13 H 2.163927 2.395194 2.554471 2.131018 2.487004 14 C 3.515328 4.455266 3.807946 1.315696 2.072597 15 H 4.397275 5.392965 4.508762 2.091221 2.415558 16 H 3.780268 4.612179 4.323815 2.092431 3.042513 11 12 13 14 15 11 C 0.000000 12 H 1.084606 0.000000 13 H 1.086199 1.751951 0.000000 14 C 2.506708 2.648243 3.240264 0.000000 15 H 3.486649 3.717510 4.134685 1.073407 0.000000 16 H 2.767778 2.468872 3.583067 1.074731 1.824869 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): 5.2672591 2.4328110 1.8859705 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 220.1870191508 Hartrees. 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 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) = -231.691173023 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.40D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000104335 0.000442577 0.000073570 2 1 0.000081974 0.000109962 0.000268482 3 6 -0.000267121 -0.000467005 0.000139387 4 1 -0.000116599 -0.000125401 -0.000275048 5 1 -0.000030526 -0.000007923 0.000029837 6 6 -0.000024764 0.000031362 -0.000063188 7 1 0.000009240 0.000022409 -0.000013273 8 1 -0.000013758 -0.000005981 -0.000030555 9 6 0.000104334 0.000442577 -0.000073570 10 1 -0.000081974 0.000109962 -0.000268482 11 6 0.000024764 0.000031362 0.000063188 12 1 0.000013758 -0.000005980 0.000030555 13 1 -0.000009240 0.000022409 0.000013273 14 6 0.000267122 -0.000467005 -0.000139387 15 1 0.000030526 -0.000007923 -0.000029837 16 1 0.000116600 -0.000125401 0.000275048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467005 RMS 0.000173963 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309840628 at pt 269 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.62535 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534914 0.036842 -0.280616 2 1 0 -1.745591 -0.026137 -1.335319 3 6 0 -1.962820 1.072659 0.408618 4 1 0 -1.765647 1.174821 1.460213 5 1 0 -2.524195 1.864664 -0.049377 6 6 0 -0.724667 -1.103331 0.281943 7 1 0 -1.198627 -2.045505 0.021699 8 1 0 -0.690311 -1.041362 1.364291 9 6 0 1.534914 0.036845 0.280616 10 1 0 1.745591 -0.026134 1.335319 11 6 0 0.724669 -1.103330 -0.281943 12 1 0 0.690313 -1.041361 -1.364290 13 1 0 1.198631 -2.045503 -0.021699 14 6 0 1.962818 1.072662 -0.408618 15 1 0 2.524192 1.864668 0.049377 16 1 0 1.765645 1.174824 -1.460213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072644 0.000000 4 H 2.092539 3.042647 1.074787 0.000000 5 H 2.091191 2.415574 1.073393 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 2.768020 3.486698 7 H 2.130881 2.493695 3.233673 3.572301 4.129358 8 H 2.140466 3.071186 2.646068 2.465160 3.715720 9 C 3.120708 3.657447 3.650128 3.685124 4.463875 10 H 3.657447 4.395526 3.977239 3.713042 4.870685 11 C 2.530949 2.893462 3.526244 3.798256 4.406607 12 H 2.699723 2.639156 3.827714 4.349830 4.528470 13 H 3.446080 3.804192 4.461264 4.620984 5.399037 14 C 3.650128 3.977239 4.009801 4.171860 4.570515 15 H 4.463875 4.870685 4.570515 4.568268 5.049353 16 H 3.685124 3.713042 4.171860 4.582457 4.568268 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 2.530949 3.446080 2.699723 0.000000 10 H 2.893462 3.804192 2.639156 1.077381 0.000000 11 C 1.555166 2.163090 2.171657 1.507636 2.195032 12 H 2.171657 2.548993 3.057986 2.140466 3.071186 13 H 2.163090 2.397651 2.548993 2.130881 2.493695 14 C 3.526244 4.461264 3.827714 1.315699 2.072644 15 H 4.406607 5.399037 4.528470 2.091191 2.415574 16 H 3.798256 4.620984 4.349830 2.092539 3.042647 11 12 13 14 15 11 C 0.000000 12 H 1.084664 0.000000 13 H 1.086305 1.751925 0.000000 14 C 2.506791 2.646068 3.233673 0.000000 15 H 3.486698 3.715720 4.129358 1.073393 0.000000 16 H 2.768020 2.465160 3.572301 1.074787 1.824867 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): 5.3061236 2.4043963 1.8752900 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 220.0090488648 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 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) = -231.691256044 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= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109066 0.000437371 0.000077541 2 1 0.000076661 0.000106007 0.000286551 3 6 -0.000225776 -0.000456955 0.000125842 4 1 -0.000106708 -0.000121050 -0.000293789 5 1 -0.000026570 -0.000007773 0.000031634 6 6 -0.000025102 0.000022945 -0.000061678 7 1 0.000011234 0.000025490 -0.000011861 8 1 -0.000013996 -0.000006035 -0.000034747 9 6 0.000109066 0.000437371 -0.000077542 10 1 -0.000076661 0.000106007 -0.000286551 11 6 0.000025102 0.000022945 0.000061678 12 1 0.000013996 -0.000006035 0.000034747 13 1 -0.000011234 0.000025490 0.000011861 14 6 0.000225777 -0.000456954 -0.000125842 15 1 0.000026570 -0.000007773 -0.000031634 16 1 0.000106708 -0.000121050 0.000293789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171450 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338596084 at pt 267 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93964 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531909 0.044355 -0.280804 2 1 0 -1.719687 -0.000607 -1.340754 3 6 0 -1.983862 1.063125 0.418435 4 1 0 -1.810329 1.146992 1.475847 5 1 0 -2.542494 1.858759 -0.036583 6 6 0 -0.725885 -1.100674 0.278013 7 1 0 -1.200204 -2.040379 0.009209 8 1 0 -0.697454 -1.045844 1.360971 9 6 0 1.531908 0.044357 0.280804 10 1 0 1.719687 -0.000604 1.340754 11 6 0 0.725887 -1.100673 -0.278013 12 1 0 0.697456 -1.045843 -1.360971 13 1 0 1.200207 -2.040377 -0.009209 14 6 0 1.983860 1.063128 -0.418435 15 1 0 2.542490 1.858763 0.036583 16 1 0 1.810327 1.146995 -1.475847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.092642 3.042768 1.074833 0.000000 5 H 2.091169 2.415598 1.073380 1.824862 0.000000 6 C 1.507661 2.195038 2.506840 2.768181 3.486729 7 H 2.130786 2.500586 3.226967 3.561265 4.123968 8 H 2.140157 3.071937 2.644044 2.461751 3.714034 9 C 3.114864 3.633778 3.662987 3.716784 4.471414 10 H 3.633778 4.361166 3.962129 3.714329 4.849790 11 C 2.531548 2.884509 3.536920 3.815811 4.415749 12 H 2.706540 2.633535 3.847531 4.375505 4.548405 13 H 3.447365 3.802559 4.466867 4.629043 5.404796 14 C 3.662987 3.962129 4.055018 4.241605 4.611585 15 H 4.471414 4.849790 4.611585 4.639519 5.085510 16 H 3.716784 3.714329 4.241605 4.671365 4.639519 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531548 3.447365 2.706540 0.000000 10 H 2.884509 3.802559 2.633535 1.077393 0.000000 11 C 1.554609 2.162260 2.171445 1.507661 2.195038 12 H 2.171445 2.543149 3.058552 2.140157 3.071937 13 H 2.162260 2.400482 2.543149 2.130786 2.500586 14 C 3.536920 4.466867 3.847531 1.315709 2.072694 15 H 4.415749 5.404796 4.548405 2.091169 2.415598 16 H 3.815811 4.629043 4.375505 2.092642 3.042768 11 12 13 14 15 11 C 0.000000 12 H 1.084718 0.000000 13 H 1.086406 1.751889 0.000000 14 C 2.506840 2.644044 3.226967 0.000000 15 H 3.486729 3.714034 4.123968 1.073380 0.000000 16 H 2.768181 2.461751 3.561265 1.074833 1.824862 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): 5.3467341 2.3770827 1.8648358 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 219.8413185085 Hartrees. 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 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) = -231.691333534 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=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= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. 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 -0.000115339 0.000429445 0.000082210 2 1 0.000069569 0.000100292 0.000300653 3 6 -0.000188776 -0.000445877 0.000110406 4 1 -0.000095650 -0.000114908 -0.000308483 5 1 -0.000023374 -0.000007890 0.000032618 6 6 -0.000024647 0.000016821 -0.000058450 7 1 0.000012741 0.000027798 -0.000010115 8 1 -0.000013748 -0.000005681 -0.000037666 9 6 0.000115338 0.000429445 -0.000082210 10 1 -0.000069569 0.000100292 -0.000300653 11 6 0.000024647 0.000016821 0.000058450 12 1 0.000013748 -0.000005681 0.000037666 13 1 -0.000012741 0.000027798 0.000010115 14 6 0.000188776 -0.000445876 -0.000110406 15 1 0.000023374 -0.000007890 -0.000032618 16 1 0.000095651 -0.000114908 0.000308483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445877 RMS 0.000168644 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365841365 at pt 353 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25394 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528738 0.052131 -0.280642 2 1 0 -1.693520 0.025838 -1.345038 3 6 0 -2.004665 1.053358 0.428003 4 1 0 -1.854837 1.118262 1.490401 5 1 0 -2.560434 1.852835 -0.023743 6 6 0 -0.727105 -1.098032 0.274031 7 1 0 -1.201805 -2.035066 -0.003663 8 1 0 -0.704674 -1.050709 1.357533 9 6 0 1.528737 0.052134 0.280642 10 1 0 1.693520 0.025841 1.345038 11 6 0 0.727107 -1.098031 -0.274031 12 1 0 0.704675 -1.050708 -1.357532 13 1 0 1.201809 -2.035064 0.003663 14 6 0 2.004663 1.053361 -0.428003 15 1 0 2.560431 1.852839 0.023743 16 1 0 1.854836 1.118265 -1.490401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.092742 3.042881 1.074873 0.000000 5 H 2.091155 2.415632 1.073368 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 2.768266 3.486744 7 H 2.130727 2.507667 3.220137 3.549952 4.118501 8 H 2.139848 3.072565 2.642177 2.458651 3.712457 9 C 3.108567 3.609220 3.675472 3.748163 4.478448 10 H 3.609220 4.325337 3.946303 3.715556 4.827794 11 C 2.532143 2.875686 3.547379 3.832963 4.424723 12 H 2.713684 2.628773 3.867266 4.400711 4.568424 13 H 3.448637 3.801215 4.472123 4.636479 5.410266 14 C 3.675472 3.946303 4.099689 4.310479 4.652171 15 H 4.478448 4.827794 4.652171 4.710126 5.121085 16 H 3.748163 3.715556 4.310479 4.758871 4.710126 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 2.532143 3.448637 2.713684 0.000000 10 H 2.875686 3.801215 2.628773 1.077397 0.000000 11 C 1.554060 2.161443 2.171228 1.507697 2.195091 12 H 2.171228 2.537044 3.059059 2.139848 3.072565 13 H 2.161443 2.403625 2.537044 2.130727 2.507667 14 C 3.547379 4.472123 3.867266 1.315727 2.072747 15 H 4.424723 5.410266 4.568424 2.091155 2.415632 16 H 3.832963 4.636479 4.400711 2.092742 3.042881 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 H 1.086502 1.751843 0.000000 14 C 2.506859 2.642177 3.220137 0.000000 15 H 3.486744 3.712457 4.118501 1.073368 0.000000 16 H 2.768266 2.458651 3.549952 1.074873 1.824855 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): 5.3894102 2.3506418 1.8545000 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 219.6817596215 Hartrees. 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 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) = -231.691405291 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= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000123026 0.000419032 0.000087090 2 1 0.000061040 0.000093128 0.000311688 3 6 -0.000152698 -0.000433198 0.000093036 4 1 -0.000083460 -0.000107278 -0.000320145 5 1 -0.000020590 -0.000008077 0.000032864 6 6 -0.000023549 0.000012025 -0.000053790 7 1 0.000013841 0.000029390 -0.000008092 8 1 -0.000013103 -0.000005023 -0.000039542 9 6 0.000123025 0.000419032 -0.000087090 10 1 -0.000061040 0.000093128 -0.000311688 11 6 0.000023549 0.000012025 0.000053790 12 1 0.000013103 -0.000005023 0.000039542 13 1 -0.000013841 0.000029390 0.000008092 14 6 0.000152699 -0.000433197 -0.000093036 15 1 0.000020590 -0.000008077 -0.000032864 16 1 0.000083461 -0.000107278 0.000320145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433198 RMS 0.000165391 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394292195 at pt 350 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56824 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525480 0.060124 -0.280104 2 1 0 -1.667253 0.053030 -1.348104 3 6 0 -2.025309 1.043358 0.437272 4 1 0 -1.899171 1.088750 1.503786 5 1 0 -2.578183 1.846815 -0.010925 6 6 0 -0.728305 -1.095359 0.270054 7 1 0 -1.203396 -2.029557 -0.016736 8 1 0 -0.711870 -1.055813 1.354019 9 6 0 1.525480 0.060127 0.280104 10 1 0 1.667253 0.053033 1.348104 11 6 0 0.728307 -1.095358 -0.270054 12 1 0 0.711872 -1.055812 -1.354019 13 1 0 1.203399 -2.029555 0.016736 14 6 0 2.025307 1.043362 -0.437273 15 1 0 2.578180 1.846819 0.010924 16 1 0 1.899169 1.088753 -1.503786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.092840 3.042988 1.074906 0.000000 5 H 2.091149 2.415679 1.073356 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 2.768276 3.486744 7 H 2.130697 2.514930 3.213172 3.538351 4.112947 8 H 2.139541 3.073070 2.640467 2.455863 3.710990 9 C 3.101965 3.583944 3.687757 3.779378 4.485198 10 H 3.583944 4.288177 3.930060 3.717032 4.805033 11 C 2.532745 2.867001 3.557642 3.849737 4.433554 12 H 2.721094 2.624843 3.886824 4.425352 4.588421 13 H 3.449877 3.800078 4.477075 4.643391 5.415475 14 C 3.687757 3.930060 4.143950 4.378504 4.692487 15 H 4.485198 4.805033 4.692487 4.780165 5.156410 16 H 3.779378 3.717032 4.378504 4.844882 4.780165 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532745 3.449877 2.721094 0.000000 10 H 2.867001 3.800078 2.624843 1.077392 0.000000 11 C 1.553523 2.160642 2.171010 1.507748 2.195189 12 H 2.171010 2.530762 3.059495 2.139541 3.073070 13 H 2.160642 2.407027 2.530762 2.130697 2.514930 14 C 3.557642 4.477075 3.886824 1.315753 2.072805 15 H 4.433554 5.415475 4.588421 2.091149 2.415679 16 H 3.849737 4.643391 4.425352 2.092840 3.042988 11 12 13 14 15 11 C 0.000000 12 H 1.084811 0.000000 13 H 1.086593 1.751783 0.000000 14 C 2.506849 2.640467 3.213172 0.000000 15 H 3.486744 3.710990 4.112947 1.073356 0.000000 16 H 2.768276 2.455863 3.538351 1.074906 1.824848 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): 5.4344261 2.3248976 1.8441994 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 219.5287000702 Hartrees. 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000323 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=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) = -231.691470725 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=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= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000132136 0.000405940 0.000091762 2 1 0.000051255 0.000084650 0.000320094 3 6 -0.000115036 -0.000418177 0.000073565 4 1 -0.000070102 -0.000098278 -0.000329308 5 1 -0.000017958 -0.000008208 0.000032394 6 6 -0.000021877 0.000007886 -0.000047748 7 1 0.000014597 0.000030300 -0.000005795 8 1 -0.000012108 -0.000004113 -0.000040523 9 6 0.000132135 0.000405940 -0.000091762 10 1 -0.000051255 0.000084649 -0.000320094 11 6 0.000021877 0.000007886 0.000047748 12 1 0.000012108 -0.000004113 0.000040523 13 1 -0.000014597 0.000030300 0.000005795 14 6 0.000115036 -0.000418177 -0.000073565 15 1 0.000017958 -0.000008208 -0.000032394 16 1 0.000070103 -0.000098278 0.000329308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418177 RMS 0.000161592 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427079649 at pt 348 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88254 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522211 0.068291 -0.279171 2 1 0 -1.641045 0.080818 -1.349904 3 6 0 -2.045868 1.033126 0.446206 4 1 0 -1.943320 1.058562 1.515936 5 1 0 -2.595891 1.840627 0.001814 6 6 0 -0.729469 -1.092614 0.266133 7 1 0 -1.204947 -2.023842 -0.029850 8 1 0 -0.718954 -1.061030 1.350473 9 6 0 1.522211 0.068294 0.279171 10 1 0 1.641044 0.080821 1.349904 11 6 0 0.729471 -1.092613 -0.266132 12 1 0 0.718956 -1.061029 -1.350473 13 1 0 1.204950 -2.023840 0.029851 14 6 0 2.045866 1.033129 -0.446206 15 1 0 2.595888 1.840632 -0.001815 16 1 0 1.943319 1.058565 -1.515936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.092935 3.043089 1.074934 0.000000 5 H 2.091152 2.415741 1.073344 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 2.768212 3.486732 7 H 2.130689 2.522363 3.206061 3.526452 4.107292 8 H 2.139235 3.073451 2.638917 2.453389 3.709634 9 C 3.095198 3.558122 3.699999 3.810528 4.491865 10 H 3.558122 4.249832 3.913678 3.719034 4.781829 11 C 2.533365 2.858468 3.567730 3.866152 4.442265 12 H 2.728714 2.621720 3.906122 4.449346 4.608307 13 H 3.451074 3.799078 4.481764 4.649866 5.420450 14 C 3.699999 3.913678 4.187922 4.445701 4.732725 15 H 4.491865 4.781829 4.732725 4.849702 5.191779 16 H 3.810528 3.719034 4.445701 4.929321 4.849702 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533365 3.451074 2.728714 0.000000 10 H 2.858468 3.799078 2.621720 1.077380 0.000000 11 C 1.553000 2.159858 2.170794 1.507812 2.195333 12 H 2.170794 2.524372 3.059852 2.139235 3.073451 13 H 2.159858 2.410636 2.524372 2.130689 2.522363 14 C 3.567730 4.481764 3.906122 1.315787 2.072869 15 H 4.442265 5.420450 4.608307 2.091152 2.415741 16 H 3.866152 4.649866 4.449346 2.092935 3.043089 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 H 1.086679 1.751710 0.000000 14 C 2.506811 2.638917 3.206061 0.000000 15 H 3.486732 3.709634 4.107292 1.073344 0.000000 16 H 2.768212 2.453389 3.526452 1.074934 1.824839 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): 5.4820439 2.2996973 1.8338617 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 219.3806108851 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000330 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=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) = -231.691528923 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= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000142689 0.000389812 0.000095867 2 1 0.000040313 0.000074915 0.000325866 3 6 -0.000073897 -0.000400058 0.000051791 4 1 -0.000055515 -0.000087939 -0.000336049 5 1 -0.000015287 -0.000008177 0.000031163 6 6 -0.000019661 0.000003936 -0.000040293 7 1 0.000015027 0.000030497 -0.000003230 8 1 -0.000010782 -0.000002987 -0.000040645 9 6 0.000142688 0.000389813 -0.000095867 10 1 -0.000040313 0.000074914 -0.000325866 11 6 0.000019661 0.000003936 0.000040293 12 1 0.000010782 -0.000002987 0.000040645 13 1 -0.000015028 0.000030497 0.000003230 14 6 0.000073897 -0.000400058 -0.000051791 15 1 0.000015287 -0.000008177 -0.000031163 16 1 0.000055515 -0.000087939 0.000336049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400058 RMS 0.000157203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468253860 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19684 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519012 0.076587 -0.277829 2 1 0 -1.615069 0.109040 -1.350407 3 6 0 -2.066416 1.022659 0.454768 4 1 0 -1.987271 1.027810 1.526796 5 1 0 -2.613714 1.834197 0.014411 6 6 0 -0.730579 -1.089752 0.262321 7 1 0 -1.206432 -2.017915 -0.042836 8 1 0 -0.725833 -1.066224 1.346942 9 6 0 1.519012 0.076590 0.277829 10 1 0 1.615068 0.109043 1.350407 11 6 0 0.730581 -1.089751 -0.262321 12 1 0 0.725834 -1.066223 -1.346942 13 1 0 1.206435 -2.017913 0.042837 14 6 0 2.066414 1.022662 -0.454768 15 1 0 2.613711 1.834202 -0.014411 16 1 0 1.987269 1.027813 -1.526796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529953 3.198793 3.514242 4.101523 8 H 2.138933 3.073708 2.637531 2.451235 3.708394 9 C 3.088422 3.531949 3.712364 3.841714 4.498667 10 H 3.531949 4.210485 3.897459 3.721840 4.758534 11 C 2.534019 2.850106 3.577664 3.882232 4.450884 12 H 2.736486 2.619367 3.925080 4.472615 4.627992 13 H 3.452220 3.798150 4.486237 4.655999 5.425229 14 C 3.712364 3.897459 4.231730 4.512093 4.773083 15 H 4.498667 4.758534 4.773083 4.918804 5.227505 16 H 3.841714 3.721840 4.512093 5.012125 4.918804 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534019 3.452220 2.736486 0.000000 10 H 2.850106 3.798150 2.619367 1.077360 0.000000 11 C 1.552494 2.159092 2.170581 1.507891 2.195522 12 H 2.170581 2.517948 3.060123 2.138933 3.073708 13 H 2.159092 2.414387 2.517948 2.130697 2.529953 14 C 3.577664 4.486237 3.925080 1.315827 2.072938 15 H 4.450884 5.425229 4.627992 2.091165 2.415821 16 H 3.882232 4.655999 4.472615 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 H 1.086758 1.751621 0.000000 14 C 2.506746 2.637531 3.198793 0.000000 15 H 3.486709 3.708394 4.101523 1.073334 0.000000 16 H 2.768075 2.451235 3.514242 1.074958 1.824830 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): 5.5325449 2.2748858 1.8234134 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 219.2358778886 Hartrees. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\TSGUESS REDCOORD OPT TERMDER IRC.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 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) = -231.691578710 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= 4.54D-02 3.56D-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= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000154589 0.000370302 0.000099099 2 1 0.000028301 0.000063992 0.000328585 3 6 -0.000027792 -0.000378133 0.000027550 4 1 -0.000039661 -0.000076285 -0.000340007 5 1 -0.000012425 -0.000007867 0.000029070 6 6 -0.000016926 -0.000000184 -0.000031437 7 1 0.000015099 0.000029871 -0.000000443 8 1 -0.000009135 -0.000001696 -0.000039832 9 6 0.000154588 0.000370302 -0.000099099 10 1 -0.000028301 0.000063991 -0.000328585 11 6 0.000016926 -0.000000184 0.000031437 12 1 0.000009135 -0.000001696 0.000039832 13 1 -0.000015099 0.000029871 0.000000443 14 6 0.000027793 -0.000378133 -0.000027550 15 1 0.000012425 -0.000007867 -0.000029070 16 1 0.000039661 -0.000076285 0.000340007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378133 RMS 0.000152254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524061459 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51114 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31435 3 -0.00464 0.62858 4 -0.00963 0.94282 5 -0.01550 1.25703 6 -0.02165 1.57122 7 -0.02765 1.88539 8 -0.03323 2.19950 9 -0.03821 2.51352 10 -0.04254 2.82742 11 -0.04628 3.14132 12 -0.04954 3.45533 13 -0.05239 3.76949 14 -0.05490 4.08372 15 -0.05712 4.39798 16 -0.05907 4.71227 17 -0.06079 5.02656 18 -0.06230 5.34085 19 -0.06363 5.65514 20 -0.06480 5.96943 21 -0.06583 6.28372 22 -0.06674 6.59802 23 -0.06753 6.91233 24 -0.06823 7.22664 25 -0.06883 7.54097 26 -0.06936 7.85529 27 -0.06980 8.16960 28 -0.07018 8.48389 29 -0.07050 8.79814 30 -0.07077 9.11234 31 -0.07098 9.42646 32 -0.07117 9.74049 33 -0.07132 10.05449 34 -0.07145 10.36851 35 -0.07156 10.68261 36 -0.07167 10.99681 37 -0.07176 11.31106 38 -0.07185 11.62535 39 -0.07193 11.93964 40 -0.07201 12.25394 41 -0.07208 12.56824 42 -0.07215 12.88254 43 -0.07221 13.19684 44 -0.07226 13.51114 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519012 0.076587 -0.277829 2 1 0 -1.615069 0.109040 -1.350407 3 6 0 -2.066416 1.022659 0.454768 4 1 0 -1.987271 1.027810 1.526796 5 1 0 -2.613714 1.834197 0.014411 6 6 0 -0.730579 -1.089752 0.262321 7 1 0 -1.206432 -2.017915 -0.042836 8 1 0 -0.725833 -1.066224 1.346942 9 6 0 1.519012 0.076590 0.277829 10 1 0 1.615068 0.109043 1.350407 11 6 0 0.730581 -1.089751 -0.262321 12 1 0 0.725834 -1.066223 -1.346942 13 1 0 1.206435 -2.017913 0.042837 14 6 0 2.066414 1.022662 -0.454768 15 1 0 2.613711 1.834202 -0.014411 16 1 0 1.987269 1.027813 -1.526796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529953 3.198793 3.514242 4.101523 8 H 2.138933 3.073708 2.637531 2.451235 3.708394 9 C 3.088422 3.531949 3.712364 3.841714 4.498667 10 H 3.531949 4.210485 3.897459 3.721840 4.758534 11 C 2.534019 2.850106 3.577664 3.882232 4.450884 12 H 2.736486 2.619367 3.925080 4.472615 4.627992 13 H 3.452220 3.798150 4.486237 4.655999 5.425229 14 C 3.712364 3.897459 4.231730 4.512093 4.773083 15 H 4.498667 4.758534 4.773083 4.918804 5.227505 16 H 3.841714 3.721840 4.512093 5.012125 4.918804 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534019 3.452220 2.736486 0.000000 10 H 2.850106 3.798150 2.619367 1.077360 0.000000 11 C 1.552494 2.159092 2.170581 1.507891 2.195522 12 H 2.170581 2.517948 3.060123 2.138933 3.073708 13 H 2.159092 2.414387 2.517948 2.130697 2.529953 14 C 3.577664 4.486237 3.925080 1.315827 2.072938 15 H 4.450884 5.425229 4.627992 2.091165 2.415821 16 H 3.882232 4.655999 4.472615 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 H 1.086758 1.751621 0.000000 14 C 2.506746 2.637531 3.198793 0.000000 15 H 3.486709 3.708394 4.101523 1.073334 0.000000 16 H 2.768075 2.451235 3.514242 1.074958 1.824830 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): 5.5325449 2.2748858 1.8234134 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267898 0.398272 0.548311 -0.054759 -0.051179 0.268846 2 H 0.398272 0.462424 -0.040426 0.002328 -0.002170 -0.041344 3 C 0.548311 -0.040426 5.185861 0.399826 0.396277 -0.078620 4 H -0.054759 0.002328 0.399826 0.471516 -0.021811 -0.002003 5 H -0.051179 -0.002170 0.396277 -0.021811 0.467700 0.002621 6 C 0.268846 -0.041344 -0.078620 -0.002003 0.002621 5.459647 7 H -0.048455 -0.000442 0.000915 0.000067 -0.000063 0.387635 8 H -0.049949 0.002264 0.001886 0.002350 0.000054 0.391173 9 C 0.001074 0.000144 0.000819 0.000060 0.000007 -0.091709 10 H 0.000144 0.000013 0.000025 0.000032 0.000000 -0.000211 11 C -0.091709 -0.000211 0.000742 -0.000006 -0.000071 0.246643 12 H -0.001501 0.001932 0.000118 0.000006 0.000000 -0.041275 13 H 0.003914 -0.000032 -0.000048 0.000000 0.000001 -0.044728 14 C 0.000819 0.000025 -0.000011 0.000002 0.000009 0.000742 15 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.048455 -0.049949 0.001074 0.000144 -0.091709 -0.001501 2 H -0.000442 0.002264 0.000144 0.000013 -0.000211 0.001932 3 C 0.000915 0.001886 0.000819 0.000025 0.000742 0.000118 4 H 0.000067 0.002350 0.000060 0.000032 -0.000006 0.000006 5 H -0.000063 0.000054 0.000007 0.000000 -0.000071 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.246643 -0.041275 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.044728 -0.000989 8 H -0.023300 0.500305 -0.001501 0.001932 -0.041275 0.002894 9 C 0.003914 -0.001501 5.267898 0.398272 0.268846 -0.049949 10 H -0.000032 0.001932 0.398272 0.462424 -0.041344 0.002264 11 C -0.044728 -0.041275 0.268846 -0.041344 5.459647 0.391173 12 H -0.000989 0.002894 -0.049949 0.002264 0.391173 0.500305 13 H -0.001539 -0.000989 -0.048455 -0.000442 0.387635 -0.023300 14 C -0.000048 0.000118 0.548311 -0.040426 -0.078620 0.001886 15 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 0.000054 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.003914 0.000819 0.000007 0.000060 2 H -0.000032 0.000025 0.000000 0.000032 3 C -0.000048 -0.000011 0.000009 0.000002 4 H 0.000000 0.000002 0.000000 0.000000 5 H 0.000001 0.000009 0.000000 0.000000 6 C -0.044728 0.000742 -0.000071 -0.000006 7 H -0.001539 -0.000048 0.000001 0.000000 8 H -0.000989 0.000118 0.000000 0.000006 9 C -0.048455 0.548311 -0.051179 -0.054759 10 H -0.000442 -0.040426 -0.002170 0.002328 11 C 0.387635 -0.078620 0.002621 -0.002003 12 H -0.023300 0.001886 0.000054 0.002350 13 H 0.504489 0.000915 -0.000063 0.000067 14 C 0.000915 5.185861 0.396277 0.399826 15 H -0.000063 0.396277 0.467700 -0.021811 16 H 0.000067 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.191792 2 H 0.217191 3 C -0.415686 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191792 10 H 0.217191 11 C -0.457339 12 H 0.214034 13 H 0.222574 14 C -0.415686 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.004668 6 C -0.020731 9 C 0.025400 11 C -0.020731 14 C -0.004668 APT charges: 1 1 C -0.480151 2 H 0.423362 3 C -0.903144 4 H 0.394900 5 H 0.595984 6 C -0.914512 7 H 0.501432 8 H 0.382130 9 C -0.480151 10 H 0.423362 11 C -0.914512 12 H 0.382130 13 H 0.501432 14 C -0.903144 15 H 0.595984 16 H 0.394900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056789 3 C 0.087740 6 C -0.030950 9 C -0.056789 11 C -0.030950 14 C 0.087740 Electronic spatial extent (au): = 723.6912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1940 ZZ= -36.3210 XY= 0.0000 XZ= 0.5888 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6269 ZZ= 2.5000 XY= 0.0000 XZ= 0.5888 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6042 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6811 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1671 YYZ= 0.0000 XYZ= -0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1705 YYYY= -258.7998 ZZZZ= -99.8171 XXXY= -0.0002 XXXZ= 38.0042 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 28.6674 ZZZY= 0.0000 XXYY= -131.7658 XXZZ= -117.7525 YYZZ= -63.0247 XXYZ= 0.0000 YYXZ= 11.5269 ZZXY= 0.0000 N-N= 2.192358778886D+02 E-N=-9.767330552296D+02 KE= 2.312753310116D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.611 0.000 52.556 -4.472 0.000 52.012 This type of calculation cannot be archived. THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 13:20:22 2016.