Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.ch k Default route: MaxDisk=10GB ----------------------------------------------------------------- # irc=(forward,maxpoints=500,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=500,44=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=500,44=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=500,44=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; ----------- Boat_TS_IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23619 1.09919 0.78852 C 0.44299 -0.09608 1.41381 C -0.17446 -1.01541 2.12452 C -0.17446 -1.01541 -2.12452 C 0.44299 -0.09608 -1.41381 C -0.23619 1.09919 -0.78852 H 0.25374 2.00222 1.1379 H -1.26154 1.13953 1.13525 H 1.50506 -0.17087 1.25982 H -1.23381 -0.97867 2.30163 H 0.35148 -1.84569 2.55594 H 0.35148 -1.84569 -2.55594 H -1.23381 -0.97867 -2.30163 H 1.50506 -0.17087 -1.25982 H 0.25374 2.00222 -1.1379 H -1.26154 1.13953 -1.13525 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236186 1.099186 0.788520 2 6 0 0.442986 -0.096082 1.413806 3 6 0 -0.174460 -1.015410 2.124524 4 6 0 -0.174460 -1.015410 -2.124524 5 6 0 0.442986 -0.096082 -1.413806 6 6 0 -0.236186 1.099186 -0.788520 7 1 0 0.253741 2.002222 1.137902 8 1 0 -1.261541 1.139530 1.135245 9 1 0 1.505065 -0.170866 1.259818 10 1 0 -1.233810 -0.978673 2.301632 11 1 0 0.351481 -1.845689 2.555936 12 1 0 0.351481 -1.845689 -2.555936 13 1 0 -1.233810 -0.978673 -2.301632 14 1 0 1.505065 -0.170866 -1.259818 15 1 0 0.253741 2.002222 -1.137902 16 1 0 -1.261541 1.139530 -1.135245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502046 1.315874 0.000000 4 C 3.600160 3.707585 4.249048 0.000000 5 C 2.596186 2.827612 3.707585 1.315874 0.000000 6 C 1.577039 2.596186 3.600160 2.502046 1.510273 7 H 1.085159 2.124810 3.203574 4.464626 3.309064 8 H 1.083143 2.123616 2.608484 4.056059 3.306027 9 H 2.206153 1.075786 2.069245 3.871412 2.877824 10 H 2.757220 2.092569 1.074681 4.551311 4.170742 11 H 3.484451 2.091401 1.073355 4.782540 4.339165 12 H 4.494778 4.339165 4.782540 1.073355 2.091401 13 H 3.855099 4.170742 4.551311 1.074681 2.092569 14 H 2.973327 2.877824 3.871412 2.069245 1.075786 15 H 2.183255 3.309064 4.464626 3.203574 2.124810 16 H 2.180333 3.306027 4.056059 2.608484 2.123616 6 7 8 9 10 6 C 0.000000 7 H 2.183255 0.000000 8 H 2.180333 1.743653 0.000000 9 H 2.973327 2.510575 3.063783 0.000000 10 H 3.855099 3.528854 2.418266 3.039632 0.000000 11 H 4.494778 4.102048 3.678551 2.411578 1.824701 12 H 3.484451 5.334830 5.013800 4.323860 5.182743 13 H 2.757220 4.788417 4.037286 4.564856 4.603263 14 H 2.206153 3.469464 3.886846 2.519636 4.564856 15 H 1.085159 2.275803 2.864876 3.469464 4.788417 16 H 1.083143 2.864876 2.270491 3.886846 4.037286 11 12 13 14 15 11 H 0.000000 12 H 5.111873 0.000000 13 H 5.182743 1.824701 0.000000 14 H 4.323860 2.411578 3.039632 0.000000 15 H 5.334830 4.102048 3.528854 2.510575 0.000000 16 H 5.013800 3.678550 2.418266 3.063783 1.743653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.5221988 2.2852560 1.8223847 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 219.0661380047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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) = -231.682982592 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16966 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58396 -0.56072 -0.52345 -0.49381 -0.48187 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35632 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31031 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45871 0.46654 0.58322 Alpha virt. eigenvalues -- 0.58891 0.63412 0.84214 0.92867 0.94564 Alpha virt. eigenvalues -- 0.95153 0.97932 1.01068 1.02255 1.08171 Alpha virt. eigenvalues -- 1.08315 1.09245 1.10228 1.12333 1.13233 Alpha virt. eigenvalues -- 1.17166 1.20485 1.26892 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40095 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69069 1.69489 Alpha virt. eigenvalues -- 1.76719 1.92574 1.95786 2.14929 2.25476 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449928 0.273394 -0.080672 0.001236 -0.066224 0.219592 2 C 0.273394 5.266287 0.548946 0.000078 -0.016500 -0.066224 3 C -0.080672 0.548946 5.187935 -0.000278 0.000078 0.001236 4 C 0.001236 0.000078 -0.000278 5.187935 0.548946 -0.080672 5 C -0.066224 -0.016500 0.000078 0.548946 5.266287 0.273394 6 C 0.219592 -0.066224 0.001236 -0.080672 0.273394 5.449928 7 H 0.387061 -0.049899 0.001224 -0.000032 0.002763 -0.044980 8 H 0.394155 -0.051181 0.001107 0.000000 0.002676 -0.038854 9 H -0.040296 0.399454 -0.040923 -0.000010 0.000221 0.000129 10 H -0.001808 -0.055099 0.400191 -0.000009 0.000029 0.000013 11 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 12 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 13 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001808 14 H 0.000129 0.000221 -0.000010 -0.040923 0.399454 -0.040296 15 H -0.044980 0.002763 -0.000032 0.001224 -0.049899 0.387061 16 H -0.038854 0.002676 0.000000 0.001107 -0.051181 0.394155 7 8 9 10 11 12 1 C 0.387061 0.394155 -0.040296 -0.001808 0.002687 -0.000069 2 C -0.049899 -0.051181 0.399454 -0.055099 -0.051075 0.000017 3 C 0.001224 0.001107 -0.040923 0.400191 0.395933 0.000007 4 C -0.000032 0.000000 -0.000010 -0.000009 0.000007 0.395933 5 C 0.002763 0.002676 0.000221 0.000029 0.000017 -0.051075 6 C -0.044980 -0.038854 0.000129 0.000013 -0.000069 0.002687 7 H 0.508370 -0.024085 -0.000746 0.000063 -0.000067 0.000001 8 H -0.024085 0.491357 0.002234 0.002442 0.000066 0.000001 9 H -0.000746 0.002234 0.460225 0.002321 -0.002068 -0.000002 10 H 0.000063 0.002442 0.002321 0.471027 -0.021811 0.000000 11 H -0.000067 0.000066 -0.002068 -0.021811 0.468126 0.000000 12 H 0.000001 0.000001 -0.000002 0.000000 0.000000 0.468126 13 H -0.000001 -0.000005 0.000001 0.000000 0.000000 -0.021811 14 H 0.000056 -0.000009 0.000982 0.000001 -0.000002 -0.002068 15 H -0.003545 0.001904 0.000056 -0.000001 0.000001 -0.000067 16 H 0.001904 -0.004466 -0.000009 -0.000005 0.000001 0.000066 13 14 15 16 1 C 0.000013 0.000129 -0.044980 -0.038854 2 C 0.000029 0.000221 0.002763 0.002676 3 C -0.000009 -0.000010 -0.000032 0.000000 4 C 0.400191 -0.040923 0.001224 0.001107 5 C -0.055099 0.399454 -0.049899 -0.051181 6 C -0.001808 -0.040296 0.387061 0.394155 7 H -0.000001 0.000056 -0.003545 0.001904 8 H -0.000005 -0.000009 0.001904 -0.004466 9 H 0.000001 0.000982 0.000056 -0.000009 10 H 0.000000 0.000001 -0.000001 -0.000005 11 H 0.000000 -0.000002 0.000001 0.000001 12 H -0.021811 -0.002068 -0.000067 0.000066 13 H 0.471027 0.002321 0.000063 0.002442 14 H 0.002321 0.460225 -0.000746 0.002234 15 H 0.000063 -0.000746 0.508370 -0.024085 16 H 0.002442 0.002234 -0.024085 0.491357 Mulliken charges: 1 1 C -0.455292 2 C -0.203887 3 C -0.414730 4 C -0.414730 5 C -0.203887 6 C -0.455292 7 H 0.221914 8 H 0.222658 9 H 0.218432 10 H 0.202647 11 H 0.208258 12 H 0.208258 13 H 0.202647 14 H 0.218432 15 H 0.221914 16 H 0.222658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010719 2 C 0.014545 3 C -0.003826 4 C -0.003826 5 C 0.014545 6 C -0.010719 APT charges: 1 1 C -0.964526 2 C -0.451271 3 C -0.904064 4 C -0.904064 5 C -0.451271 6 C -0.964526 7 H 0.487185 8 H 0.427474 9 H 0.400892 10 H 0.422021 11 H 0.582290 12 H 0.582290 13 H 0.422021 14 H 0.400892 15 H 0.487185 16 H 0.427474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049867 2 C -0.050380 3 C 0.100247 4 C 0.100247 5 C -0.050380 6 C -0.049867 Electronic spatial extent (au): = 724.0030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0535 Y= 0.3521 Z= 0.0000 Tot= 0.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3296 YY= -38.2344 ZZ= -41.7769 XY= -0.2812 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4507 YY= 0.5459 ZZ= -2.9966 XY= -0.2812 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5041 YYY= 0.2314 ZZZ= 0.0000 XYY= 2.0367 XXY= -0.8133 XXZ= 0.0000 XZZ= -3.0670 YZZ= -7.7145 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1733 YYYY= -260.5209 ZZZZ= -685.4630 XXXY= 5.9922 XXXZ= 0.0000 YYYX= 6.3225 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6668 XXZZ= -115.9268 YYZZ= -134.9404 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3328 N-N= 2.190661380047D+02 E-N=-9.763979367419D+02 KE= 2.312657636773D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.004 6.174 51.675 0.000 0.000 39.923 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 -0.000023187 -0.000068644 0.000005280 2 6 -0.000109527 -0.000243994 0.000186592 3 6 0.000108116 0.000293779 0.000130216 4 6 0.000108113 0.000293778 -0.000130215 5 6 -0.000109523 -0.000243993 -0.000186591 6 6 -0.000023191 -0.000068646 -0.000005282 7 1 -0.000000739 -0.000006179 -0.000001594 8 1 -0.000000175 -0.000003454 -0.000001131 9 1 -0.000090444 -0.000032880 0.000020534 10 1 0.000106653 0.000040540 0.000001815 11 1 0.000009304 0.000020830 0.000018023 12 1 0.000009305 0.000020831 -0.000018024 13 1 0.000106652 0.000040540 -0.000001816 14 1 -0.000090443 -0.000032879 -0.000020534 15 1 -0.000000739 -0.000006178 0.000001594 16 1 -0.000000174 -0.000003453 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293779 RMS 0.000102098 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 0.1311 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243155 1.096777 0.787474 2 6 0 0.443577 -0.092676 1.415680 3 6 0 -0.170245 -1.016510 2.123785 4 6 0 -0.178674 -1.014311 -2.125263 5 6 0 0.442394 -0.099488 -1.411932 6 6 0 -0.229217 1.101595 -0.789566 7 1 0 0.233109 2.004619 1.143635 8 1 0 -1.271988 1.124017 1.125413 9 1 0 1.506991 -0.159002 1.266627 10 1 0 -1.230734 -0.987647 2.295696 11 1 0 0.359793 -1.842677 2.558104 12 1 0 0.343168 -1.848700 -2.553769 13 1 0 -1.236886 -0.969700 -2.307567 14 1 0 1.503138 -0.182730 -1.253009 15 1 0 0.274373 1.999825 -1.132169 16 1 0 -1.251094 1.155043 -1.145078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510312 0.000000 3 C 2.501405 1.315926 0.000000 4 C 3.597900 3.711454 4.249057 0.000000 5 C 2.595845 2.827621 3.703721 1.315853 0.000000 6 C 1.577108 2.596545 3.602424 2.502739 1.510299 7 H 1.085290 2.125313 3.201657 4.468691 3.316925 8 H 1.083256 2.123149 2.606231 4.041618 3.297604 9 H 2.206713 1.075855 2.069580 3.883032 2.882982 10 H 2.755879 2.092539 1.074720 4.544493 4.163495 11 H 3.484116 2.091568 1.073371 4.786445 4.336671 12 H 4.492607 4.341685 4.778666 1.073379 2.091263 13 H 3.851896 4.178002 4.558157 1.074727 2.092705 14 H 2.974936 2.872747 3.859810 2.069021 1.075808 15 H 2.183657 3.301321 4.460627 3.205699 2.124527 16 H 2.180388 3.314544 4.070546 2.610928 2.124374 6 7 8 9 10 6 C 0.000000 7 H 2.183223 0.000000 8 H 2.180600 1.743878 0.000000 9 H 2.971777 2.513795 3.064116 0.000000 10 H 3.858343 3.524732 2.414620 3.039864 0.000000 11 H 4.496950 4.101032 3.676491 2.412206 1.824749 12 H 3.484865 5.341440 4.998215 4.336472 5.170676 13 H 2.758620 4.787301 4.021223 4.578314 4.603303 14 H 2.205748 3.484447 3.881469 2.519750 4.551401 15 H 1.085263 2.276182 2.873142 3.454577 4.789634 16 H 1.083272 2.857069 2.270799 3.892310 4.053451 11 12 13 14 15 11 H 0.000000 12 H 5.111903 0.000000 13 H 5.194827 1.824782 0.000000 14 H 4.311292 2.411009 3.039597 0.000000 15 H 5.328248 4.103270 3.533206 2.507591 0.000000 16 H 5.029398 3.680837 2.422006 3.063834 1.743810 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): 5.5219541 2.2852198 1.8223711 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 219.0609484036 Hartrees. 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000000 0.000000 -0.000039 Rot= 1.000000 -0.000044 0.000139 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=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) = -231.682989916 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184297 -0.000063532 -0.000003247 2 6 -0.000096831 -0.000175557 0.000229805 3 6 0.000184706 0.000276249 0.000115070 4 6 0.000019404 0.000318523 -0.000143480 5 6 -0.000120204 -0.000308605 -0.000156953 6 6 0.000087522 0.000030497 -0.000037948 7 1 -0.000071993 -0.000068521 -0.000026818 8 1 0.000065049 -0.000032387 -0.000046418 9 1 -0.000122210 -0.000009589 0.000035214 10 1 0.000144256 0.000024963 -0.000012625 11 1 0.000012240 0.000035665 0.000016561 12 1 -0.000014974 0.000025904 -0.000009536 13 1 0.000134018 0.000053794 -0.000006400 14 1 -0.000128457 -0.000047919 -0.000013342 15 1 -0.000006797 -0.000075591 0.000044579 16 1 0.000098570 0.000016106 0.000015539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318523 RMS 0.000115278 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 = 0.000000015 at pt -1 Maximum DWI gradient std dev = 0.263841924 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241488 1.096230 0.787725 2 6 0 0.443112 -0.094482 1.415835 3 6 0 -0.170875 -1.014241 2.128650 4 6 0 -0.176965 -1.012641 -2.129735 5 6 0 0.442232 -0.099432 -1.413112 6 6 0 -0.231413 1.099709 -0.789233 7 1 0 0.238578 2.002783 1.141813 8 1 0 -1.269308 1.127277 1.128117 9 1 0 1.505561 -0.164987 1.263019 10 1 0 -1.230402 -0.981252 2.304678 11 1 0 0.358127 -1.841040 2.562968 12 1 0 0.346086 -1.845413 -2.559843 13 1 0 -1.234796 -0.968198 -2.313316 14 1 0 1.502702 -0.182224 -1.253120 15 1 0 0.268431 1.999297 -1.133525 16 1 0 -1.254199 1.149728 -1.142326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510296 0.000000 3 C 2.501430 1.315691 0.000000 4 C 3.600427 3.714644 4.258390 0.000000 5 C 2.596298 2.828952 3.709024 1.315639 0.000000 6 C 1.576994 2.596806 3.603678 2.502385 1.510285 7 H 1.085210 2.124957 3.200615 4.468611 3.314879 8 H 1.083163 2.123171 2.606477 4.047970 3.300307 9 H 2.206525 1.075696 2.069055 3.880746 2.880389 10 H 2.755907 2.092140 1.074557 4.557931 4.171004 11 H 3.484047 2.091316 1.073346 4.795209 4.341600 12 H 4.494966 4.345249 4.789579 1.073352 2.091098 13 H 3.855512 4.181545 4.567834 1.074562 2.092258 14 H 2.973498 2.872934 3.863868 2.068654 1.075662 15 H 2.183289 3.303583 4.462755 3.203526 2.124391 16 H 2.180262 3.312568 4.068862 2.609838 2.124054 6 7 8 9 10 6 C 0.000000 7 H 2.182973 0.000000 8 H 2.180417 1.743679 0.000000 9 H 2.971241 2.513795 3.063991 0.000000 10 H 3.860137 3.523439 2.414892 3.039216 0.000000 11 H 4.498090 4.099872 3.676717 2.411561 1.824658 12 H 3.484582 5.340640 5.004741 4.333877 5.186102 13 H 2.757869 4.789099 4.029351 4.576557 4.618014 14 H 2.205832 3.479650 3.881896 2.516199 4.556997 15 H 1.085191 2.275536 2.870555 3.458040 4.790763 16 H 1.083175 2.858912 2.270604 3.889786 4.052588 11 12 13 14 15 11 H 0.000000 12 H 5.122827 0.000000 13 H 5.203595 1.824684 0.000000 14 H 4.315582 2.410703 3.039024 0.000000 15 H 5.331069 4.101489 3.529535 2.509334 0.000000 16 H 5.027275 3.679829 2.420166 3.063801 1.743630 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): 5.5353986 2.2789688 1.8194794 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 219.0309054412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000018 0.000058 0.000011 Rot= 1.000000 0.000012 -0.000037 0.000034 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=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) = -231.682994606 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117607 -0.000083774 -0.000014722 2 6 -0.000006990 0.000000739 0.000066122 3 6 0.000085989 0.000087361 0.000223926 4 6 -0.000033755 0.000119186 -0.000246122 5 6 -0.000025488 -0.000097936 -0.000011953 6 6 0.000081075 -0.000015353 -0.000014702 7 1 -0.000033316 -0.000015134 -0.000001098 8 1 0.000003089 -0.000023691 -0.000017712 9 1 -0.000011180 0.000003350 0.000002047 10 1 0.000018408 0.000005895 0.000022739 11 1 0.000010517 0.000016073 0.000024927 12 1 -0.000009406 0.000008850 -0.000019856 13 1 0.000011325 0.000027494 -0.000037075 14 1 -0.000016165 -0.000025243 0.000014344 15 1 0.000015577 -0.000020765 0.000014556 16 1 0.000027928 0.000012949 -0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246122 RMS 0.000063577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000422 Magnitude of corrector gradient = 0.0004385130 Magnitude of analytic gradient = 0.0004404759 Magnitude of difference = 0.0000485618 Angle between gradients (degrees)= 6.3289 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 1 Maximum DWI gradient std dev = 0.210189030 at pt 22 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 = 0.11094 NET REACTION COORDINATE UP TO THIS POINT = 0.11094 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246711 1.092646 0.786879 2 6 0 0.443142 -0.093353 1.418202 3 6 0 -0.167196 -1.012000 2.135691 4 6 0 -0.179147 -1.008862 -2.137844 5 6 0 0.441370 -0.103105 -1.412846 6 6 0 -0.226953 1.099458 -0.789827 7 1 0 0.223740 2.002572 1.145278 8 1 0 -1.276753 1.114764 1.121142 9 1 0 1.505719 -0.160648 1.264945 10 1 0 -1.226660 -0.981628 2.312438 11 1 0 0.364797 -1.835099 2.573380 12 1 0 0.341154 -1.843698 -2.567280 13 1 0 -1.235230 -0.955977 -2.329427 14 1 0 1.500014 -0.194550 -1.245495 15 1 0 0.282301 1.995705 -1.129042 16 1 0 -1.247129 1.158804 -1.148978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510317 0.000000 3 C 2.501030 1.315757 0.000000 4 C 3.602069 3.724360 4.273553 0.000000 5 C 2.596549 2.831065 3.713294 1.315697 0.000000 6 C 1.576844 2.597540 3.608391 2.502888 1.510287 7 H 1.085237 2.124976 3.197091 4.473247 3.320427 8 H 1.083147 2.122693 2.604525 4.041722 3.294882 9 H 2.206877 1.075680 2.069213 3.890657 2.882137 10 H 2.755040 2.092111 1.074535 4.571984 4.175149 11 H 3.483851 2.091472 1.073350 4.813956 4.346914 12 H 4.496452 4.354098 4.802924 1.073349 2.091034 13 H 3.858159 4.195923 4.591417 1.074622 2.092487 14 H 2.972956 2.867490 3.857490 2.068568 1.075684 15 H 2.183145 3.298255 4.461706 3.202818 2.123877 16 H 2.180082 3.318934 4.082609 2.610980 2.124399 6 7 8 9 10 6 C 0.000000 7 H 2.182515 0.000000 8 H 2.180394 1.743635 0.000000 9 H 2.968519 2.517401 3.064230 0.000000 10 H 3.867090 3.517296 2.411754 3.039267 0.000000 11 H 4.502550 4.097205 3.674965 2.411947 1.824620 12 H 3.484860 5.347024 4.997457 4.344516 5.197389 13 H 2.758950 4.791157 4.024440 4.589647 4.641944 14 H 2.205563 3.488842 3.876301 2.510675 4.551168 15 H 1.085203 2.275084 2.875767 3.446416 4.794295 16 H 1.083176 2.852896 2.270741 3.891805 4.069800 11 12 13 14 15 11 H 0.000000 12 H 5.140722 0.000000 13 H 5.231679 1.824721 0.000000 14 H 4.308587 2.410345 3.039118 0.000000 15 H 5.328207 4.100367 3.529342 2.508706 0.000000 16 H 5.041598 3.680929 2.421962 3.063932 1.743547 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): 5.5556048 2.2687822 1.8147030 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 218.9590344755 Hartrees. 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000023 0.000086 -0.000028 Rot= 1.000000 -0.000030 0.000095 0.000050 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683016753 A.U. after 9 cycles NFock= 9 Conv=0.72D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-08 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207207 -0.000115980 -0.000028705 2 6 -0.000016033 0.000034889 0.000104978 3 6 0.000159587 0.000074566 0.000157999 4 6 -0.000083391 0.000171454 -0.000178803 5 6 -0.000049738 -0.000190220 -0.000021946 6 6 0.000178543 0.000021414 -0.000026701 7 1 -0.000053217 -0.000004347 0.000008997 8 1 -0.000018835 -0.000041251 -0.000025648 9 1 0.000006282 0.000017207 0.000010577 10 1 0.000007122 -0.000006080 0.000011226 11 1 0.000021699 0.000024046 0.000019383 12 1 -0.000017169 -0.000000253 -0.000015287 13 1 0.000052417 0.000041918 -0.000024903 14 1 -0.000058089 -0.000042872 0.000008705 15 1 0.000043620 -0.000017575 0.000018514 16 1 0.000034409 0.000033085 -0.000018386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207207 RMS 0.000077735 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 = 0.000000031 at pt 120 Maximum DWI gradient std dev = 0.148328444 at pt 69 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 = 0.12906 NET REACTION COORDINATE UP TO THIS POINT = 0.24000 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253105 1.089270 0.785815 2 6 0 0.443442 -0.091027 1.420566 3 6 0 -0.163018 -1.011080 2.139576 4 6 0 -0.182360 -1.005972 -2.143118 5 6 0 0.440457 -0.106958 -1.411837 6 6 0 -0.220984 1.100346 -0.790587 7 1 0 0.204979 2.003406 1.149824 8 1 0 -1.285947 1.099790 1.112178 9 1 0 1.506726 -0.152366 1.269453 10 1 0 -1.222987 -0.986048 2.314214 11 1 0 0.372694 -1.829930 2.580700 12 1 0 0.334287 -1.843988 -2.570811 13 1 0 -1.236610 -0.944174 -2.341949 14 1 0 1.497133 -0.207713 -1.237739 15 1 0 0.300317 1.992164 -1.123408 16 1 0 -1.237770 1.171549 -1.157401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510360 0.000000 3 C 2.500451 1.315776 0.000000 4 C 3.601901 3.732103 4.282740 0.000000 5 C 2.596471 2.832449 3.714048 1.315636 0.000000 6 C 1.576768 2.598082 3.612109 2.503479 1.510311 7 H 1.085352 2.125280 3.194082 4.477707 3.327341 8 H 1.083229 2.122247 2.602362 4.031016 3.287455 9 H 2.207390 1.075719 2.069432 3.902216 2.885881 10 H 2.753838 2.092046 1.074551 4.577239 4.174123 11 H 3.483528 2.091578 1.073356 4.827158 4.348974 12 H 4.496217 4.360720 4.809240 1.073367 2.090877 13 H 3.858119 4.207963 4.608811 1.074614 2.092508 14 H 2.973259 2.861899 3.848084 2.068242 1.075652 15 H 2.183260 3.291196 4.458836 3.203374 2.123475 16 H 2.180005 3.326633 4.097441 2.612877 2.125032 6 7 8 9 10 6 C 0.000000 7 H 2.182237 0.000000 8 H 2.180518 1.743789 0.000000 9 H 2.966148 2.521153 3.064580 0.000000 10 H 3.872575 3.511656 2.408231 3.039389 0.000000 11 H 4.506057 4.095119 3.672997 2.412388 1.824651 12 H 3.485201 5.353717 4.985518 4.357043 5.198523 13 H 2.760123 4.791543 4.013877 4.603811 4.656371 14 H 2.205197 3.501310 3.870040 2.507820 4.541061 15 H 1.085295 2.275258 2.882777 3.432232 4.796608 16 H 1.083271 2.845488 2.271224 3.895463 4.087488 11 12 13 14 15 11 H 0.000000 12 H 5.151674 0.000000 13 H 5.254227 1.824763 0.000000 14 H 4.298421 2.409707 3.038915 0.000000 15 H 5.322974 4.100267 3.531156 2.506971 0.000000 16 H 5.057260 3.682737 2.424755 3.064069 1.743638 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): 5.5682676 2.2626279 1.8118669 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 218.9162039669 Hartrees. 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= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000017 0.000049 -0.000035 Rot= 1.000000 -0.000039 0.000124 0.000030 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683047502 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 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= 1.23D-03 9.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 6.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346879 -0.000119038 -0.000043860 2 6 0.000014944 0.000135474 0.000117811 3 6 0.000209308 0.000020478 0.000142070 4 6 -0.000177718 0.000144575 -0.000199525 5 6 -0.000042963 -0.000202125 0.000042053 6 6 0.000291249 0.000104111 -0.000049274 7 1 -0.000109266 -0.000048139 -0.000008016 8 1 0.000025313 -0.000065525 -0.000060652 9 1 -0.000009706 0.000042311 0.000021511 10 1 0.000026828 -0.000024949 -0.000001037 11 1 0.000024768 0.000031165 0.000019593 12 1 -0.000038625 0.000001555 -0.000007143 13 1 0.000040703 0.000047406 -0.000035734 14 1 -0.000059357 -0.000051599 0.000022700 15 1 0.000044998 -0.000066153 0.000050391 16 1 0.000106401 0.000050452 -0.000010888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346879 RMS 0.000105385 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 = 0.000000030 at pt 11 Maximum DWI gradient std dev = 0.111398364 at pt 34 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 = 0.13040 NET REACTION COORDINATE UP TO THIS POINT = 0.37040 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259818 1.086064 0.784572 2 6 0 0.443830 -0.088124 1.422870 3 6 0 -0.158753 -1.010850 2.141793 4 6 0 -0.186014 -1.003617 -2.146826 5 6 0 0.439561 -0.110691 -1.410519 6 6 0 -0.214435 1.101705 -0.791304 7 1 0 0.184859 2.004514 1.154433 8 1 0 -1.295408 1.084089 1.102321 9 1 0 1.508011 -0.142263 1.275135 10 1 0 -1.219430 -0.992415 2.312963 11 1 0 0.380865 -1.825284 2.586311 12 1 0 0.326610 -1.845204 -2.572363 13 1 0 -1.238454 -0.933099 -2.352221 14 1 0 1.494256 -0.220643 -1.230263 15 1 0 0.319583 1.988594 -1.117126 16 1 0 -1.227343 1.185508 -1.166176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510384 0.000000 3 C 2.499862 1.315819 0.000000 4 C 3.600737 3.738658 4.288711 0.000000 5 C 2.596108 2.833482 3.713109 1.315602 0.000000 6 C 1.576607 2.598379 3.615113 2.504122 1.510312 7 H 1.085396 2.125619 3.191452 4.481597 3.334358 8 H 1.083242 2.121740 2.600241 4.018237 3.279021 9 H 2.207863 1.075751 2.069696 3.914265 2.890557 10 H 2.752619 2.091994 1.074558 4.577968 4.170612 11 H 3.483200 2.091718 1.073353 4.837259 4.349474 12 H 4.495024 4.366115 4.811962 1.073374 2.090735 13 H 3.856710 4.218456 4.622548 1.074611 2.092580 14 H 2.973856 2.856584 3.837658 2.067957 1.075622 15 H 2.183283 3.283257 4.454888 3.204565 2.123081 16 H 2.179774 3.334384 4.111998 2.615017 2.125654 6 7 8 9 10 6 C 0.000000 7 H 2.181832 0.000000 8 H 2.180511 1.743871 0.000000 9 H 2.963857 2.524669 3.064794 0.000000 10 H 3.877090 3.506537 2.404849 3.039536 0.000000 11 H 4.508872 4.093415 3.671045 2.412924 1.824646 12 H 3.485566 5.359983 4.971418 4.370235 5.194603 13 H 2.761431 4.790825 4.000769 4.618030 4.665600 14 H 2.204748 3.514629 3.863353 2.506661 4.529257 15 H 1.085315 2.275606 2.890029 3.416992 4.797967 16 H 1.083298 2.837307 2.271783 3.899377 4.104610 11 12 13 14 15 11 H 0.000000 12 H 5.158998 0.000000 13 H 5.273261 1.824780 0.000000 14 H 4.287278 2.409113 3.038764 0.000000 15 H 5.316472 4.100703 3.534010 2.504673 0.000000 16 H 5.072708 3.684745 2.428028 3.064061 1.743655 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): 5.5769172 2.2586592 1.8101212 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 218.8920439090 Hartrees. 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= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000015 0.000022 -0.000038 Rot= 1.000000 -0.000043 0.000133 0.000017 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683091044 A.U. after 9 cycles NFock= 9 Conv=0.79D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476301 -0.000160400 -0.000069916 2 6 0.000027479 0.000208084 0.000154673 3 6 0.000282014 -0.000001991 0.000115616 4 6 -0.000258351 0.000157125 -0.000207001 5 6 -0.000055509 -0.000254212 0.000081134 6 6 0.000422168 0.000151095 -0.000061891 7 1 -0.000146247 -0.000053523 -0.000005294 8 1 0.000021328 -0.000090303 -0.000080850 9 1 -0.000015195 0.000063155 0.000034590 10 1 0.000039775 -0.000040294 -0.000014114 11 1 0.000035742 0.000036214 0.000022112 12 1 -0.000053568 -0.000001150 -0.000001942 13 1 0.000032022 0.000059599 -0.000044505 14 1 -0.000060008 -0.000068012 0.000033745 15 1 0.000071579 -0.000078579 0.000064901 16 1 0.000133072 0.000073192 -0.000021259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476301 RMS 0.000140013 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 = 0.000000046 at pt 11 Maximum DWI gradient std dev = 0.084238174 at pt 33 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 = 0.13089 NET REACTION COORDINATE UP TO THIS POINT = 0.50130 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266597 1.082947 0.783217 2 6 0 0.444238 -0.084951 1.425129 3 6 0 -0.154490 -1.010944 2.143147 4 6 0 -0.189841 -1.001536 -2.149704 5 6 0 0.438666 -0.114309 -1.409075 6 6 0 -0.207663 1.103252 -0.791952 7 1 0 0.164247 2.005657 1.158904 8 1 0 -1.304784 1.068163 1.092046 9 1 0 1.509360 -0.131342 1.281371 10 1 0 -1.215929 -0.999672 2.310186 11 1 0 0.389062 -1.820911 2.591012 12 1 0 0.318600 -1.846831 -2.572914 13 1 0 -1.240461 -0.922501 -2.361218 14 1 0 1.491350 -0.233291 -1.223048 15 1 0 0.339211 1.984957 -1.110475 16 1 0 -1.216406 1.199887 -1.174939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510405 0.000000 3 C 2.499271 1.315860 0.000000 4 C 3.599026 3.744545 4.293007 0.000000 5 C 2.595566 2.834362 3.711343 1.315570 0.000000 6 C 1.576402 2.598509 3.617659 2.504783 1.510310 7 H 1.085431 2.126009 3.189076 4.485028 3.341269 8 H 1.083248 2.121248 2.598206 4.004459 3.270086 9 H 2.208321 1.075781 2.069965 3.926423 2.895717 10 H 2.751394 2.091935 1.074560 4.576405 4.165868 11 H 3.482873 2.091862 1.073350 4.845709 4.349212 12 H 4.493292 4.370853 4.812874 1.073380 2.090591 13 H 3.854570 4.228017 4.634270 1.074610 2.092658 14 H 2.974552 2.851542 3.826853 2.067679 1.075595 15 H 2.183276 3.274880 4.450306 3.206093 2.122727 16 H 2.179492 3.341990 4.126152 2.617301 2.126310 6 7 8 9 10 6 C 0.000000 7 H 2.181396 0.000000 8 H 2.180448 1.743966 0.000000 9 H 2.961598 2.528061 3.064974 0.000000 10 H 3.880998 3.501762 2.401604 3.039680 0.000000 11 H 4.511237 4.091956 3.669164 2.413477 1.824635 12 H 3.485939 5.365814 4.956259 4.383643 5.188172 13 H 2.762778 4.789423 3.986467 4.632052 4.672106 14 H 2.204276 3.528141 3.856398 2.506558 4.516684 15 H 1.085326 2.276208 2.897297 3.401308 4.798687 16 H 1.083319 2.828831 2.272527 3.903259 4.121183 11 12 13 14 15 11 H 0.000000 12 H 5.164472 0.000000 13 H 5.290281 1.824794 0.000000 14 H 4.275819 2.408525 3.038623 0.000000 15 H 5.309249 4.101433 3.537377 2.502143 0.000000 16 H 5.087743 3.686878 2.431537 3.064026 1.743684 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): 5.5835501 2.2558251 1.8089662 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 218.8778145055 Hartrees. 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= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000014 0.000006 -0.000039 Rot= 1.000000 -0.000044 0.000135 0.000011 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683148540 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.04D-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= 1.22D-03 9.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 5.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.55D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605303 -0.000211007 -0.000100943 2 6 0.000036450 0.000280698 0.000194808 3 6 0.000358390 -0.000019996 0.000093984 4 6 -0.000338308 0.000177938 -0.000217989 5 6 -0.000070661 -0.000310911 0.000116346 6 6 0.000557934 0.000190827 -0.000070314 7 1 -0.000180590 -0.000054805 -0.000000955 8 1 0.000011539 -0.000114935 -0.000099316 9 1 -0.000017350 0.000083762 0.000047497 10 1 0.000049532 -0.000055277 -0.000026207 11 1 0.000047826 0.000041536 0.000025484 12 1 -0.000067884 -0.000004431 0.000002077 13 1 0.000024950 0.000073094 -0.000053368 14 1 -0.000061878 -0.000085481 0.000044249 15 1 0.000100629 -0.000086783 0.000077681 16 1 0.000154725 0.000095771 -0.000033035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605303 RMS 0.000176896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 17 Maximum DWI gradient std dev = 0.065158648 at pt 12 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 = 0.13100 NET REACTION COORDINATE UP TO THIS POINT = 0.63229 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273370 1.079866 0.781764 2 6 0 0.444634 -0.081621 1.427370 3 6 0 -0.150244 -1.011200 2.144024 4 6 0 -0.193750 -0.999590 -2.152120 5 6 0 0.437765 -0.117836 -1.407579 6 6 0 -0.200785 1.104860 -0.792520 7 1 0 0.143426 2.006720 1.163148 8 1 0 -1.313959 1.052163 1.081498 9 1 0 1.510681 -0.119963 1.287929 10 1 0 -1.212435 -1.007408 2.306554 11 1 0 0.397230 -1.816664 2.595214 12 1 0 0.310410 -1.848643 -2.572935 13 1 0 -1.242515 -0.912188 -2.369465 14 1 0 1.488389 -0.245715 -1.216032 15 1 0 0.358890 1.981206 -1.103537 16 1 0 -1.205132 1.214375 -1.183561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510426 0.000000 3 C 2.498694 1.315899 0.000000 4 C 3.596963 3.750060 4.296380 0.000000 5 C 2.594884 2.835189 3.709143 1.315538 0.000000 6 C 1.576154 2.598502 3.619884 2.505448 1.510308 7 H 1.085463 2.126431 3.186880 4.488049 3.347986 8 H 1.083252 2.120788 2.596278 3.990093 3.260819 9 H 2.208762 1.075811 2.070235 3.938625 2.901193 10 H 2.750190 2.091871 1.074561 4.573572 4.160443 11 H 3.482555 2.092004 1.073346 4.853251 4.348564 12 H 4.491210 4.375252 4.812819 1.073385 2.090447 13 H 3.851982 4.237012 4.644830 1.074610 2.092740 14 H 2.975255 2.846739 3.815896 2.067409 1.075572 15 H 2.183238 3.266206 4.445264 3.207816 2.122415 16 H 2.179168 3.349372 4.139903 2.619664 2.126989 6 7 8 9 10 6 C 0.000000 7 H 2.180933 0.000000 8 H 2.180339 1.744080 0.000000 9 H 2.959320 2.531351 3.065140 0.000000 10 H 3.884505 3.497243 2.398521 3.039822 0.000000 11 H 4.513277 4.090660 3.667379 2.414034 1.824621 12 H 3.486313 5.371222 4.940459 4.397188 5.180362 13 H 2.764135 4.787506 3.971515 4.645885 4.677086 14 H 2.203797 3.541593 3.849193 2.507216 4.503692 15 H 1.085334 2.277046 2.904467 3.385358 4.798917 16 H 1.083338 2.820188 2.273467 3.906963 4.137304 11 12 13 14 15 11 H 0.000000 12 H 5.168978 0.000000 13 H 5.306117 1.824808 0.000000 14 H 4.264283 2.407946 3.038492 0.000000 15 H 5.301514 4.102345 3.541018 2.499520 0.000000 16 H 5.102343 3.689080 2.435167 3.063980 1.743731 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): 5.5891598 2.2536179 1.8081603 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 218.8697094100 Hartrees. 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= 8.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000015 -0.000005 -0.000039 Rot= 1.000000 -0.000044 0.000136 0.000006 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683220205 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731178 -0.000266143 -0.000135671 2 6 0.000042833 0.000353741 0.000236354 3 6 0.000435259 -0.000035186 0.000076255 4 6 -0.000416984 0.000203564 -0.000231614 5 6 -0.000087096 -0.000368144 0.000148602 6 6 0.000693860 0.000224807 -0.000074689 7 1 -0.000213713 -0.000055029 0.000003288 8 1 0.000000348 -0.000139384 -0.000117323 9 1 -0.000018193 0.000104225 0.000060178 10 1 0.000057762 -0.000069976 -0.000037547 11 1 0.000060029 0.000047301 0.000029264 12 1 -0.000081952 -0.000007691 0.000005308 13 1 0.000019341 0.000087064 -0.000062091 14 1 -0.000064996 -0.000103053 0.000054183 15 1 0.000129921 -0.000093847 0.000090241 16 1 0.000174760 0.000117751 -0.000044737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731178 RMS 0.000214311 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 = 0.000000024 at pt 23 Maximum DWI gradient std dev = 0.051957725 at pt 33 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 = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 0.76331 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280113 1.076786 0.780217 2 6 0 0.445002 -0.078182 1.429610 3 6 0 -0.146012 -1.011542 2.144614 4 6 0 -0.197704 -0.997708 -2.154256 5 6 0 0.436853 -0.121292 -1.406064 6 6 0 -0.193844 1.106471 -0.793003 7 1 0 0.122490 2.007650 1.167133 8 1 0 -1.322894 1.036129 1.070730 9 1 0 1.511929 -0.108280 1.294710 10 1 0 -1.208918 -1.015440 2.302389 11 1 0 0.405358 -1.812463 2.599126 12 1 0 0.302094 -1.850532 -2.572656 13 1 0 -1.244566 -0.902047 -2.377229 14 1 0 1.485358 -0.257967 -1.209173 15 1 0 0.378509 1.977316 -1.096341 16 1 0 -1.193587 1.228852 -1.192002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510448 0.000000 3 C 2.498134 1.315937 0.000000 4 C 3.594642 3.755356 4.299204 0.000000 5 C 2.594081 2.836014 3.706696 1.315507 0.000000 6 C 1.575863 2.598372 3.621859 2.506112 1.510306 7 H 1.085496 2.126876 3.184821 4.490694 3.354484 8 H 1.083256 2.120363 2.594462 3.975309 3.251283 9 H 2.209185 1.075843 2.070505 3.950860 2.906912 10 H 2.749018 2.091805 1.074559 4.569963 4.154599 11 H 3.482249 2.092145 1.073343 4.860263 4.347712 12 H 4.488865 4.379474 4.812208 1.073389 2.090304 13 H 3.849080 4.245636 4.654662 1.074611 2.092824 14 H 2.975924 2.842154 3.804883 2.067147 1.075550 15 H 2.183164 3.257287 4.439840 3.209669 2.122142 16 H 2.178808 3.356510 4.153286 2.622077 2.127686 6 7 8 9 10 6 C 0.000000 7 H 2.180441 0.000000 8 H 2.180185 1.744214 0.000000 9 H 2.956997 2.534557 3.065300 0.000000 10 H 3.887717 3.492926 2.395602 3.039962 0.000000 11 H 4.515059 4.089484 3.665696 2.414589 1.824606 12 H 3.486687 5.376230 4.924192 4.410858 5.171712 13 H 2.765490 4.785152 3.956145 4.659557 4.681128 14 H 2.203317 3.554892 3.841734 2.508494 4.490430 15 H 1.085344 2.278109 2.911494 3.369195 4.798737 16 H 1.083357 2.811423 2.274603 3.910432 4.153053 11 12 13 14 15 11 H 0.000000 12 H 5.172953 0.000000 13 H 5.321205 1.824821 0.000000 14 H 4.252763 2.407378 3.038368 0.000000 15 H 5.293356 4.103385 3.544824 2.496866 0.000000 16 H 5.116529 3.691325 2.438872 3.063931 1.743798 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): 5.5942438 2.2517863 1.8075836 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 218.8658617674 Hartrees. 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= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000016 -0.000014 -0.000040 Rot= 1.000000 -0.000044 0.000136 0.000003 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=4722834. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683305950 A.U. after 9 cycles NFock= 9 Conv=0.79D-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=4698745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-08 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 5.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.52D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852915 -0.000323826 -0.000173481 2 6 0.000046755 0.000426935 0.000278712 3 6 0.000511406 -0.000047985 0.000061635 4 6 -0.000494004 0.000232470 -0.000247330 5 6 -0.000104213 -0.000424229 0.000178347 6 6 0.000828054 0.000253777 -0.000075295 7 1 -0.000245932 -0.000055370 0.000006783 8 1 -0.000010577 -0.000163427 -0.000135230 9 1 -0.000018691 0.000124504 0.000072683 10 1 0.000065335 -0.000084372 -0.000048335 11 1 0.000072037 0.000053435 0.000033310 12 1 -0.000095856 -0.000010686 0.000007958 13 1 0.000014749 0.000101176 -0.000070629 14 1 -0.000068959 -0.000120350 0.000063595 15 1 0.000158440 -0.000100858 0.000103022 16 1 0.000194371 0.000138806 -0.000055744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852915 RMS 0.000251524 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.043288755 at pt 12 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 0.89434 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286818 1.073688 0.778580 2 6 0 0.445334 -0.074657 1.431862 3 6 0 -0.141789 -1.011927 2.145021 4 6 0 -0.201685 -0.995851 -2.156215 5 6 0 0.435930 -0.124688 -1.404548 6 6 0 -0.186861 1.108054 -0.793402 7 1 0 0.101486 2.008420 1.170845 8 1 0 -1.331574 1.020079 1.059767 9 1 0 1.513082 -0.096368 1.301663 10 1 0 -1.205356 -1.023674 2.297863 11 1 0 0.413449 -1.808260 2.602865 12 1 0 0.293676 -1.852441 -2.572202 13 1 0 -1.246588 -0.892006 -2.384660 14 1 0 1.482247 -0.270085 -1.202444 15 1 0 0.398013 1.973270 -1.088900 16 1 0 -1.181803 1.243257 -1.200242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510470 0.000000 3 C 2.497596 1.315973 0.000000 4 C 3.592110 3.760522 4.301683 0.000000 5 C 2.593167 2.836867 3.704105 1.315477 0.000000 6 C 1.575531 2.598129 3.623628 2.506770 1.510305 7 H 1.085530 2.127339 3.182876 4.492981 3.360752 8 H 1.083262 2.119977 2.592761 3.960197 3.241514 9 H 2.209589 1.075875 2.070772 3.963132 2.912840 10 H 2.747883 2.091739 1.074558 4.565845 4.148475 11 H 3.481956 2.092283 1.073339 4.866954 4.346755 12 H 4.486306 4.383611 4.811267 1.073394 2.090163 13 H 3.845933 4.253998 4.664008 1.074613 2.092908 14 H 2.976537 2.837772 3.793856 2.066892 1.075531 15 H 2.183053 3.248151 4.434076 3.211616 2.121909 16 H 2.178414 3.363398 4.166326 2.624522 2.128397 6 7 8 9 10 6 C 0.000000 7 H 2.179923 0.000000 8 H 2.179987 1.744367 0.000000 9 H 2.954612 2.537686 3.065458 0.000000 10 H 3.890696 3.488783 2.392851 3.040102 0.000000 11 H 4.516624 4.088405 3.664117 2.415139 1.824591 12 H 3.487059 5.380853 4.907545 4.424655 5.162507 13 H 2.766834 4.782404 3.940478 4.673093 4.684555 14 H 2.202841 3.567995 3.834020 2.510315 4.476970 15 H 1.085354 2.279388 2.918358 3.352845 4.798190 16 H 1.083378 2.802563 2.275935 3.913633 4.168486 11 12 13 14 15 11 H 0.000000 12 H 5.176641 0.000000 13 H 5.335789 1.824835 0.000000 14 H 4.241307 2.406821 3.038250 0.000000 15 H 5.284821 4.104526 3.548734 2.494213 0.000000 16 H 5.130323 3.693597 2.442620 3.063882 1.743884 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): 5.5990788 2.2501924 1.8071701 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 218.8652564340 Hartrees. 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= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000017 -0.000021 -0.000040 Rot= 1.000000 -0.000044 0.000136 0.000001 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683405526 A.U. after 9 cycles NFock= 9 Conv=0.78D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 5.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 3.50D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000969691 -0.000383061 -0.000213936 2 6 0.000048205 0.000499889 0.000321558 3 6 0.000586176 -0.000058575 0.000049621 4 6 -0.000569013 0.000263915 -0.000264716 5 6 -0.000121635 -0.000478412 0.000205725 6 6 0.000959386 0.000277893 -0.000072343 7 1 -0.000277176 -0.000056145 0.000009343 8 1 -0.000020711 -0.000186870 -0.000153043 9 1 -0.000019270 0.000144525 0.000085026 10 1 0.000072633 -0.000098429 -0.000058664 11 1 0.000083717 0.000059855 0.000037551 12 1 -0.000109586 -0.000013325 0.000010117 13 1 0.000010912 0.000115259 -0.000078935 14 1 -0.000073493 -0.000137187 0.000072490 15 1 0.000185764 -0.000108071 0.000116063 16 1 0.000213783 0.000158738 -0.000065856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969691 RMS 0.000288109 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 = 0.000000027 at pt 12 Maximum DWI gradient std dev = 0.037102824 at pt 12 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 1.02538 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293480 1.070561 0.776853 2 6 0 0.445623 -0.071060 1.434131 3 6 0 -0.137571 -1.012331 2.145306 4 6 0 -0.205687 -0.993992 -2.158057 5 6 0 0.434995 -0.128034 -1.403041 6 6 0 -0.179847 1.109590 -0.793715 7 1 0 0.080440 2.009014 1.174274 8 1 0 -1.339990 1.004022 1.048625 9 1 0 1.514122 -0.084269 1.308760 10 1 0 -1.201735 -1.032058 2.293077 11 1 0 0.421504 -1.804029 2.606500 12 1 0 0.285169 -1.854334 -2.571648 13 1 0 -1.248568 -0.882021 -2.391849 14 1 0 1.479052 -0.282096 -1.195829 15 1 0 0.417373 1.969059 -1.081226 16 1 0 -1.169799 1.257552 -1.208275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510492 0.000000 3 C 2.497080 1.316007 0.000000 4 C 3.589399 3.765611 4.303941 0.000000 5 C 2.592151 2.837765 3.701430 1.315448 0.000000 6 C 1.575157 2.597777 3.625214 2.507420 1.510306 7 H 1.085566 2.127814 3.181031 4.494925 3.366785 8 H 1.083269 2.119630 2.591177 3.944808 3.231530 9 H 2.209973 1.075909 2.071038 3.975444 2.918955 10 H 2.746792 2.091672 1.074556 4.561376 4.142153 11 H 3.481677 2.092417 1.073336 4.873452 4.345752 12 H 4.483560 4.387719 4.810128 1.073399 2.090024 13 H 3.842583 4.262167 4.673015 1.074615 2.092993 14 H 2.977083 2.833584 3.782842 2.066645 1.075513 15 H 2.182904 3.238812 4.427997 3.213634 2.121715 16 H 2.177989 3.370031 4.179039 2.626985 2.129119 6 7 8 9 10 6 C 0.000000 7 H 2.179379 0.000000 8 H 2.179746 1.744540 0.000000 9 H 2.952157 2.540741 3.065616 0.000000 10 H 3.893481 3.484797 2.390271 3.040240 0.000000 11 H 4.517993 4.087406 3.662647 2.415681 1.824576 12 H 3.487425 5.385101 4.890574 4.438584 5.152919 13 H 2.768160 4.779287 3.924586 4.686509 4.687562 14 H 2.202370 3.580878 3.826051 2.512634 4.463353 15 H 1.085367 2.280877 2.925044 3.336322 4.797304 16 H 1.083401 2.793624 2.277463 3.916552 4.183634 11 12 13 14 15 11 H 0.000000 12 H 5.180187 0.000000 13 H 5.350022 1.824848 0.000000 14 H 4.229940 2.406277 3.038138 0.000000 15 H 5.275939 4.105749 3.552710 2.491585 0.000000 16 H 5.143737 3.695884 2.446390 3.063835 1.743989 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): 5.6038319 2.2487532 1.8068798 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 218.8672795413 Hartrees. 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= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000019 -0.000028 -0.000040 Rot= 1.000000 -0.000044 0.000135 -0.000001 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683518578 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-08 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.47D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001080828 -0.000443155 -0.000256626 2 6 0.000047153 0.000572217 0.000364650 3 6 0.000659114 -0.000067083 0.000039898 4 6 -0.000641684 0.000297449 -0.000283458 5 6 -0.000139073 -0.000530285 0.000230771 6 6 0.001086980 0.000297187 -0.000066056 7 1 -0.000307286 -0.000057450 0.000010911 8 1 -0.000029837 -0.000209536 -0.000170675 9 1 -0.000020136 0.000164207 0.000097195 10 1 0.000079828 -0.000112109 -0.000068570 11 1 0.000094987 0.000066494 0.000041936 12 1 -0.000123106 -0.000015566 0.000011830 13 1 0.000007681 0.000129207 -0.000086966 14 1 -0.000078422 -0.000153447 0.000080854 15 1 0.000211645 -0.000115532 0.000129295 16 1 0.000232984 0.000177401 -0.000074988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086980 RMS 0.000323777 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 = 0.000000029 at pt 12 Maximum DWI gradient std dev = 0.032503495 at pt 12 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 1.15641 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300096 1.067399 0.775040 2 6 0 0.445865 -0.067400 1.436424 3 6 0 -0.133356 -1.012738 2.145509 4 6 0 -0.209702 -0.992117 -2.159821 5 6 0 0.434048 -0.131337 -1.401550 6 6 0 -0.172811 1.111066 -0.793944 7 1 0 0.059374 2.009423 1.177417 8 1 0 -1.348138 0.987968 1.037316 9 1 0 1.515038 -0.072007 1.315986 10 1 0 -1.198044 -1.040559 2.288095 11 1 0 0.429527 -1.799748 2.610078 12 1 0 0.276576 -1.856191 -2.571044 13 1 0 -1.250496 -0.872059 -2.398855 14 1 0 1.475769 -0.294017 -1.189315 15 1 0 0.436567 1.964679 -1.073328 16 1 0 -1.157590 1.271711 -1.216095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510515 0.000000 3 C 2.496589 1.316040 0.000000 4 C 3.586528 3.770656 4.306057 0.000000 5 C 2.591038 2.838718 3.698708 1.315421 0.000000 6 C 1.574744 2.597323 3.626636 2.508059 1.510307 7 H 1.085604 2.128299 3.179277 4.496532 3.372581 8 H 1.083277 2.119324 2.589713 3.929180 3.221349 9 H 2.210334 1.075945 2.071300 3.987802 2.925245 10 H 2.745748 2.091606 1.074553 4.556657 4.135684 11 H 3.481414 2.092548 1.073334 4.879838 4.344740 12 H 4.480648 4.391836 4.808880 1.073403 2.089889 13 H 3.839058 4.270185 4.681777 1.074618 2.093078 14 H 2.977556 2.829587 3.771855 2.066407 1.075496 15 H 2.182716 3.229286 4.421622 3.215707 2.121560 16 H 2.177535 3.376410 4.191437 2.629455 2.129848 6 7 8 9 10 6 C 0.000000 7 H 2.178811 0.000000 8 H 2.179463 1.744731 0.000000 9 H 2.949627 2.543720 3.065775 0.000000 10 H 3.896095 3.480962 2.387865 3.040378 0.000000 11 H 4.519183 4.086479 3.661288 2.416215 1.824562 12 H 3.487786 5.388980 4.873314 4.452651 5.143053 13 H 2.769464 4.775816 3.908517 4.699820 4.690271 14 H 2.201907 3.593526 3.817829 2.515425 4.449604 15 H 1.085381 2.282571 2.931544 3.319640 4.796100 16 H 1.083425 2.784622 2.279183 3.919178 4.198521 11 12 13 14 15 11 H 0.000000 12 H 5.183686 0.000000 13 H 5.364000 1.824860 0.000000 14 H 4.218676 2.405748 3.038032 0.000000 15 H 5.266729 4.107042 3.556724 2.488996 0.000000 16 H 5.156782 3.698175 2.450164 3.063789 1.744111 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): 5.6086122 2.2474153 1.8066864 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 218.8715268011 Hartrees. 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= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000021 -0.000033 -0.000040 Rot= 1.000000 -0.000044 0.000135 -0.000002 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683644670 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.64D-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= 1.19D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-08 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 3.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185744 -0.000503531 -0.000301127 2 6 0.000043577 0.000643550 0.000407772 3 6 0.000729857 -0.000073623 0.000032255 4 6 -0.000711710 0.000332745 -0.000303317 5 6 -0.000156272 -0.000579598 0.000253482 6 6 0.001210073 0.000311677 -0.000056687 7 1 -0.000336089 -0.000059298 0.000011481 8 1 -0.000037857 -0.000231269 -0.000188013 9 1 -0.000021398 0.000183467 0.000109163 10 1 0.000087002 -0.000125371 -0.000078061 11 1 0.000105791 0.000073294 0.000046425 12 1 -0.000136370 -0.000017390 0.000013120 13 1 0.000004973 0.000142940 -0.000094678 14 1 -0.000083624 -0.000169047 0.000088668 15 1 0.000235905 -0.000123218 0.000142616 16 1 0.000251884 0.000194672 -0.000083099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210073 RMS 0.000358310 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 = 0.000000030 at pt 12 Maximum DWI gradient std dev = 0.028970702 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.28745 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306663 1.064196 0.773141 2 6 0 0.446054 -0.063683 1.438744 3 6 0 -0.129140 -1.013140 2.145657 4 6 0 -0.213728 -0.990213 -2.161535 5 6 0 0.433090 -0.134602 -1.400077 6 6 0 -0.165758 1.112473 -0.794090 7 1 0 0.038302 2.009640 1.180270 8 1 0 -1.356013 0.971925 1.025851 9 1 0 1.515821 -0.059598 1.323331 10 1 0 -1.194274 -1.049159 2.282960 11 1 0 0.437521 -1.795405 2.613629 12 1 0 0.267901 -1.857996 -2.570423 13 1 0 -1.252367 -0.862097 -2.405718 14 1 0 1.472397 -0.305864 -1.182895 15 1 0 0.455580 1.960127 -1.065216 16 1 0 -1.145189 1.285715 -1.223700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510537 0.000000 3 C 2.496125 1.316072 0.000000 4 C 3.583511 3.775682 4.308084 0.000000 5 C 2.589831 2.839736 3.695966 1.315394 0.000000 6 C 1.574293 2.596768 3.627904 2.508684 1.510310 7 H 1.085643 2.128788 3.177611 4.497810 3.378139 8 H 1.083287 2.119059 2.588372 3.913340 3.210984 9 H 2.210672 1.075982 2.071559 4.000209 2.931703 10 H 2.744754 2.091541 1.074551 4.551756 4.129103 11 H 3.481167 2.092675 1.073331 4.886169 4.343745 12 H 4.477583 4.395988 4.807581 1.073408 2.089757 13 H 3.835375 4.278082 4.690359 1.074621 2.093163 14 H 2.977952 2.825778 3.760907 2.066177 1.075480 15 H 2.182490 3.219582 4.414966 3.217824 2.121445 16 H 2.177055 3.382534 4.203529 2.631919 2.130580 6 7 8 9 10 6 C 0.000000 7 H 2.178221 0.000000 8 H 2.179139 1.744939 0.000000 9 H 2.947021 2.546620 3.065936 0.000000 10 H 3.898556 3.477272 2.385637 3.040515 0.000000 11 H 4.520204 4.085616 3.660043 2.416738 1.824548 12 H 3.488138 5.392497 4.855794 4.466862 5.132981 13 H 2.770738 4.772003 3.892306 4.713032 4.692768 14 H 2.201454 3.605931 3.809358 2.518670 4.435738 15 H 1.085397 2.284465 2.937852 3.302811 4.794591 16 H 1.083449 2.775571 2.281094 3.921506 4.213159 11 12 13 14 15 11 H 0.000000 12 H 5.187203 0.000000 13 H 5.377790 1.824872 0.000000 14 H 4.207528 2.405236 3.037932 0.000000 15 H 5.257209 4.108398 3.560755 2.486460 0.000000 16 H 5.169464 3.700460 2.453925 3.063747 1.744251 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): 5.6134945 2.2461420 1.8065717 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 218.8777119449 Hartrees. 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= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000022 -0.000039 -0.000040 Rot= 1.000000 -0.000044 0.000134 -0.000004 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683783298 A.U. after 9 cycles NFock= 9 Conv=0.79D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 3.40D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283933 -0.000563665 -0.000347001 2 6 0.000037483 0.000713526 0.000450723 3 6 0.000798089 -0.000078302 0.000026544 4 6 -0.000778801 0.000369531 -0.000324101 5 6 -0.000173009 -0.000626193 0.000273843 6 6 0.001327977 0.000321387 -0.000044514 7 1 -0.000363413 -0.000061673 0.000011076 8 1 -0.000044724 -0.000251927 -0.000204930 9 1 -0.000023111 0.000202227 0.000120897 10 1 0.000094190 -0.000138177 -0.000087131 11 1 0.000116080 0.000080205 0.000050984 12 1 -0.000149330 -0.000018787 0.000013999 13 1 0.000002736 0.000156393 -0.000102031 14 1 -0.000089007 -0.000183921 0.000095910 15 1 0.000258406 -0.000131076 0.000155909 16 1 0.000270367 0.000210452 -0.000090176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327977 RMS 0.000391526 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 = 0.000000031 at pt 12 Maximum DWI gradient std dev = 0.026185862 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.41848 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313181 1.060951 0.771158 2 6 0 0.446189 -0.059910 1.441093 3 6 0 -0.124921 -1.013529 2.145769 4 6 0 -0.217763 -0.988270 -2.163217 5 6 0 0.432124 -0.137833 -1.398627 6 6 0 -0.158692 1.113805 -0.794155 7 1 0 0.017241 2.009663 1.182833 8 1 0 -1.363615 0.955902 1.014241 9 1 0 1.516463 -0.047052 1.330789 10 1 0 -1.190418 -1.057845 2.277702 11 1 0 0.445488 -1.790989 2.617175 12 1 0 0.259144 -1.859738 -2.569810 13 1 0 -1.254178 -0.852117 -2.412465 14 1 0 1.468936 -0.317647 -1.176563 15 1 0 0.474398 1.955404 -1.056898 16 1 0 -1.132605 1.299545 -1.231090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510559 0.000000 3 C 2.495689 1.316101 0.000000 4 C 3.580359 3.780706 4.310060 0.000000 5 C 2.588537 2.840824 3.693221 1.315369 0.000000 6 C 1.573805 2.596117 3.629028 2.509291 1.510313 7 H 1.085684 2.129279 3.176027 4.498764 3.383459 8 H 1.083299 2.118836 2.587156 3.897310 3.200447 9 H 2.210985 1.076020 2.071814 4.012669 2.938323 10 H 2.743815 2.091476 1.074548 4.546720 4.122434 11 H 3.480937 2.092797 1.073329 4.892485 4.342783 12 H 4.474376 4.400194 4.806273 1.073412 2.089629 13 H 3.831547 4.285878 4.698805 1.074625 2.093247 14 H 2.978269 2.822156 3.750003 2.065957 1.075465 15 H 2.182227 3.209712 4.408041 3.219976 2.121368 16 H 2.176553 3.388403 4.215320 2.634368 2.131314 6 7 8 9 10 6 C 0.000000 7 H 2.177612 0.000000 8 H 2.178777 1.745165 0.000000 9 H 2.944337 2.549438 3.066100 0.000000 10 H 3.900876 3.473728 2.383591 3.040651 0.000000 11 H 4.521065 4.084812 3.658915 2.417249 1.824536 12 H 3.488480 5.395656 4.838036 4.481223 5.122756 13 H 2.771979 4.767856 3.875980 4.726154 4.695110 14 H 2.201014 3.618085 3.800644 2.522359 4.421765 15 H 1.085415 2.286554 2.943963 3.285845 4.792791 16 H 1.083476 2.766485 2.283193 3.923533 4.227560 11 12 13 14 15 11 H 0.000000 12 H 5.190786 0.000000 13 H 5.391440 1.824884 0.000000 14 H 4.196502 2.404741 3.037838 0.000000 15 H 5.247390 4.109810 3.564787 2.483985 0.000000 16 H 5.181788 3.702729 2.457656 3.063707 1.744406 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): 5.6185330 2.2449070 1.8065222 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 218.8856187153 Hartrees. 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= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000024 -0.000044 -0.000041 Rot= 1.000000 -0.000044 0.000134 -0.000005 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683933900 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 9.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-08 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 4.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-12 3.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374956 -0.000623064 -0.000393791 2 6 0.000028903 0.000781794 0.000493314 3 6 0.000863525 -0.000081228 0.000022651 4 6 -0.000842682 0.000407554 -0.000345657 5 6 -0.000189082 -0.000669966 0.000291837 6 6 0.001440056 0.000326371 -0.000029837 7 1 -0.000389096 -0.000064537 0.000009736 8 1 -0.000050423 -0.000271380 -0.000221296 9 1 -0.000025306 0.000220405 0.000132360 10 1 0.000101404 -0.000150486 -0.000095765 11 1 0.000125812 0.000087181 0.000055580 12 1 -0.000161938 -0.000019754 0.000014472 13 1 0.000000934 0.000169510 -0.000108993 14 1 -0.000094498 -0.000198014 0.000102558 15 1 0.000279038 -0.000139043 0.000169052 16 1 0.000288309 0.000224657 -0.000096221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440056 RMS 0.000423268 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 = 0.000000032 at pt 16 Maximum DWI gradient std dev = 0.023944578 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.54952 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319646 1.057663 0.769093 2 6 0 0.446266 -0.056087 1.443476 3 6 0 -0.120697 -1.013900 2.145859 4 6 0 -0.221805 -0.986283 -2.164882 5 6 0 0.431150 -0.141033 -1.397200 6 6 0 -0.151617 1.115056 -0.794139 7 1 0 -0.003795 2.009490 1.185104 8 1 0 -1.370940 0.939906 1.002497 9 1 0 1.516959 -0.034374 1.338357 10 1 0 -1.186470 -1.066610 2.272342 11 1 0 0.453432 -1.786493 2.620733 12 1 0 0.250304 -1.861408 -2.569224 13 1 0 -1.255925 -0.842103 -2.419117 14 1 0 1.465386 -0.329375 -1.170315 15 1 0 0.493011 1.950509 -1.048385 16 1 0 -1.119849 1.313189 -1.238266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510580 0.000000 3 C 2.495283 1.316129 0.000000 4 C 3.577080 3.785741 4.312015 0.000000 5 C 2.587159 2.841986 3.690488 1.315345 0.000000 6 C 1.573284 2.595373 3.630013 2.509878 1.510317 7 H 1.085726 2.129770 3.174524 4.499399 3.388543 8 H 1.083312 2.118656 2.586067 3.881109 3.189750 9 H 2.211271 1.076059 2.072064 4.025186 2.945104 10 H 2.742933 2.091413 1.074546 4.541585 4.115693 11 H 3.480724 2.092915 1.073327 4.898815 4.341869 12 H 4.471037 4.404469 4.804989 1.073416 2.089506 13 H 3.827586 4.293588 4.707150 1.074628 2.093331 14 H 2.978509 2.818722 3.739151 2.065746 1.075451 15 H 2.181928 3.199684 4.400858 3.222154 2.121331 16 H 2.176030 3.394020 4.226813 2.636792 2.132045 6 7 8 9 10 6 C 0.000000 7 H 2.176985 0.000000 8 H 2.178378 1.745406 0.000000 9 H 2.941577 2.552167 3.066266 0.000000 10 H 3.903062 3.470332 2.381731 3.040785 0.000000 11 H 4.521772 4.084064 3.657906 2.417747 1.824524 12 H 3.488811 5.398462 4.820061 4.495738 5.112415 13 H 2.773179 4.763383 3.859563 4.739190 4.697342 14 H 2.200588 3.629983 3.791693 2.526484 4.407692 15 H 1.085434 2.288835 2.949873 3.268756 4.790709 16 H 1.083503 2.757377 2.285477 3.925260 4.241727 11 12 13 14 15 11 H 0.000000 12 H 5.194470 0.000000 13 H 5.404985 1.824894 0.000000 14 H 4.185605 2.404266 3.037751 0.000000 15 H 5.237287 4.111274 3.568805 2.481582 0.000000 16 H 5.193757 3.704975 2.461344 3.063670 1.744577 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): 5.6237690 2.2436904 1.8065273 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 218.8950738801 Hartrees. 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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000026 -0.000049 -0.000041 Rot= 1.000000 -0.000044 0.000133 -0.000006 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684095861 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=4698711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 3.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458436 -0.000681259 -0.000441025 2 6 0.000017898 0.000848013 0.000535360 3 6 0.000925906 -0.000082509 0.000020477 4 6 -0.000903091 0.000446571 -0.000367852 5 6 -0.000204314 -0.000710856 0.000307456 6 6 0.001545730 0.000326711 -0.000012977 7 1 -0.000412990 -0.000067840 0.000007511 8 1 -0.000054961 -0.000289512 -0.000236983 9 1 -0.000027994 0.000237924 0.000143514 10 1 0.000108641 -0.000162259 -0.000103946 11 1 0.000134947 0.000094177 0.000060185 12 1 -0.000174144 -0.000020291 0.000014544 13 1 -0.000000456 0.000182236 -0.000115531 14 1 -0.000100034 -0.000211279 0.000108594 15 1 0.000297714 -0.000147047 0.000181921 16 1 0.000305582 0.000237221 -0.000101247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545730 RMS 0.000453399 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 = 0.000000033 at pt 16 Maximum DWI gradient std dev = 0.022110455 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.68056 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326056 1.054330 0.766948 2 6 0 0.446283 -0.052213 1.445893 3 6 0 -0.116468 -1.014250 2.145937 4 6 0 -0.225853 -0.984247 -2.166542 5 6 0 0.430169 -0.144206 -1.395800 6 6 0 -0.144536 1.116221 -0.794045 7 1 0 -0.024793 2.009121 1.187083 8 1 0 -1.377989 0.923947 0.990628 9 1 0 1.517302 -0.021568 1.346034 10 1 0 -1.182426 -1.075448 2.266896 11 1 0 0.461353 -1.781911 2.624315 12 1 0 0.241382 -1.863000 -2.568680 13 1 0 -1.257605 -0.832045 -2.425691 14 1 0 1.461748 -0.341056 -1.164148 15 1 0 0.511409 1.945444 -1.039685 16 1 0 -1.106930 1.326633 -1.245227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510600 0.000000 3 C 2.494907 1.316156 0.000000 4 C 3.573682 3.790797 4.313971 0.000000 5 C 2.585701 2.843228 3.687776 1.315323 0.000000 6 C 1.572731 2.594538 3.630867 2.510443 1.510322 7 H 1.085770 2.130256 3.173102 4.499719 3.393390 8 H 1.083326 2.118519 2.585108 3.864756 3.178904 9 H 2.211530 1.076100 2.072309 4.037763 2.952042 10 H 2.742110 2.091351 1.074543 4.536377 4.108895 11 H 3.480530 2.093027 1.073325 4.905185 4.341011 12 H 4.467574 4.408824 4.803754 1.073421 2.089387 13 H 3.823498 4.301225 4.715419 1.074633 2.093413 14 H 2.978671 2.815478 3.728354 2.065547 1.075438 15 H 2.181595 3.189510 4.393428 3.224352 2.121334 16 H 2.175491 3.399384 4.238012 2.639182 2.132772 6 7 8 9 10 6 C 0.000000 7 H 2.176345 0.000000 8 H 2.177943 1.745662 0.000000 9 H 2.938743 2.554803 3.066435 0.000000 10 H 3.905123 3.467084 2.380060 3.040917 0.000000 11 H 4.522329 4.083369 3.657018 2.418230 1.824513 12 H 3.489129 5.400919 4.801886 4.510414 5.101986 13 H 2.774334 4.758591 3.843076 4.752146 4.699496 14 H 2.200178 3.641624 3.782513 2.531042 4.393524 15 H 1.085456 2.291302 2.955580 3.251556 4.788355 16 H 1.083531 2.748262 2.287942 3.926687 4.255667 11 12 13 14 15 11 H 0.000000 12 H 5.198285 0.000000 13 H 5.418452 1.824905 0.000000 14 H 4.174842 2.403813 3.037670 0.000000 15 H 5.226910 4.112783 3.572795 2.479258 0.000000 16 H 5.205374 3.707187 2.464972 3.063636 1.744762 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): 5.6292346 2.2424765 1.8065785 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 218.9059311493 Hartrees. 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000027 -0.000053 -0.000041 Rot= 1.000000 -0.000044 0.000132 -0.000007 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=4722793. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684268520 A.U. after 9 cycles NFock= 9 Conv=0.85D-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=4698698. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.26D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001534057 -0.000737800 -0.000488226 2 6 0.000004560 0.000911855 0.000576687 3 6 0.000984993 -0.000082254 0.000019935 4 6 -0.000959783 0.000486341 -0.000390576 5 6 -0.000218551 -0.000748832 0.000320697 6 6 0.001644470 0.000322517 0.000005734 7 1 -0.000434960 -0.000071525 0.000004465 8 1 -0.000058360 -0.000306223 -0.000251865 9 1 -0.000031174 0.000254710 0.000154323 10 1 0.000115890 -0.000173458 -0.000111656 11 1 0.000143452 0.000101148 0.000064768 12 1 -0.000185896 -0.000020402 0.000014217 13 1 -0.000001454 0.000194521 -0.000121621 14 1 -0.000105559 -0.000223676 0.000114002 15 1 0.000314369 -0.000155017 0.000194392 16 1 0.000322060 0.000248093 -0.000105277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644470 RMS 0.000481794 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 = 0.000000034 at pt 16 Maximum DWI gradient std dev = 0.020589296 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.81159 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332410 1.050954 0.764726 2 6 0 0.446237 -0.048291 1.448347 3 6 0 -0.112230 -1.014577 2.146012 4 6 0 -0.229907 -0.982155 -2.168205 5 6 0 0.429185 -0.147356 -1.394428 6 6 0 -0.137454 1.117296 -0.793876 7 1 0 -0.045739 2.008556 1.188772 8 1 0 -1.384760 0.908033 0.978646 9 1 0 1.517486 -0.008638 1.353820 10 1 0 -1.178278 -1.084356 2.261375 11 1 0 0.469254 -1.777238 2.627932 12 1 0 0.232375 -1.864508 -2.568192 13 1 0 -1.259218 -0.821931 -2.432198 14 1 0 1.458021 -0.352698 -1.158061 15 1 0 0.529581 1.940212 -1.030811 16 1 0 -1.093858 1.339865 -1.251976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510618 0.000000 3 C 2.494564 1.316180 0.000000 4 C 3.570172 3.795882 4.315944 0.000000 5 C 2.584167 2.844552 3.685094 1.315303 0.000000 6 C 1.572148 2.593618 3.631592 2.510981 1.510327 7 H 1.085816 2.130737 3.171760 4.499729 3.398003 8 H 1.083341 2.118425 2.584281 3.848269 3.167921 9 H 2.211760 1.076142 2.072548 4.050404 2.959139 10 H 2.741350 2.091290 1.074540 4.531118 4.102048 11 H 3.480355 2.093134 1.073323 4.911611 4.340219 12 H 4.463995 4.413272 4.802588 1.073425 2.089274 13 H 3.819292 4.308796 4.723632 1.074637 2.093495 14 H 2.978757 2.812425 3.717616 2.065359 1.075425 15 H 2.181229 3.179200 4.385761 3.226564 2.121376 16 H 2.174939 3.404499 4.248919 2.641527 2.133490 6 7 8 9 10 6 C 0.000000 7 H 2.175694 0.000000 8 H 2.177475 1.745933 0.000000 9 H 2.935839 2.557339 3.066606 0.000000 10 H 3.907064 3.463990 2.378580 3.041047 0.000000 11 H 4.522742 4.082724 3.656254 2.418697 1.824504 12 H 3.489431 5.403031 4.783531 4.525255 5.091493 13 H 2.775438 4.753484 3.826538 4.765024 4.701600 14 H 2.199785 3.653003 3.773111 2.536031 4.379262 15 H 1.085478 2.293951 2.961083 3.234259 4.785737 16 H 1.083560 2.739151 2.290585 3.927817 4.269380 11 12 13 14 15 11 H 0.000000 12 H 5.202253 0.000000 13 H 5.431864 1.824914 0.000000 14 H 4.164219 2.403383 3.037596 0.000000 15 H 5.216270 4.114337 3.576747 2.477020 0.000000 16 H 5.216640 3.709357 2.468528 3.063605 1.744960 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): 5.6349561 2.2412527 1.8066684 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 218.9180611260 Hartrees. 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000029 -0.000057 -0.000042 Rot= 1.000000 -0.000044 0.000131 -0.000009 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=4722822. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684451172 A.U. after 9 cycles NFock= 9 Conv=0.87D-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=4698738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 5.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-08 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.21D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001601564 -0.000792259 -0.000534912 2 6 -0.000010990 0.000973008 0.000617131 3 6 0.001040565 -0.000080575 0.000020936 4 6 -0.001012528 0.000526614 -0.000413730 5 6 -0.000231668 -0.000783888 0.000331569 6 6 0.001735801 0.000313936 0.000025955 7 1 -0.000454890 -0.000075528 0.000000669 8 1 -0.000060655 -0.000321423 -0.000265822 9 1 -0.000034835 0.000270690 0.000164750 10 1 0.000123135 -0.000184045 -0.000118876 11 1 0.000151295 0.000108054 0.000069302 12 1 -0.000197145 -0.000020094 0.000013494 13 1 -0.000002075 0.000206316 -0.000127241 14 1 -0.000111025 -0.000235170 0.000118771 15 1 0.000328956 -0.000162878 0.000206346 16 1 0.000337623 0.000257242 -0.000108344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735801 RMS 0.000508345 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 = 0.000000034 at pt 16 Maximum DWI gradient std dev = 0.019314142 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.94263 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338706 1.047535 0.762430 2 6 0 0.446125 -0.044322 1.450840 3 6 0 -0.107983 -1.014879 2.146090 4 6 0 -0.233965 -0.980005 -2.169880 5 6 0 0.428197 -0.150485 -1.393083 6 6 0 -0.130372 1.118279 -0.793632 7 1 0 -0.066620 2.007797 1.190170 8 1 0 -1.391254 0.892173 0.966563 9 1 0 1.517505 0.004414 1.361714 10 1 0 -1.174024 -1.093333 2.255788 11 1 0 0.477136 -1.772469 2.631592 12 1 0 0.223283 -1.865927 -2.567770 13 1 0 -1.260761 -0.811752 -2.438648 14 1 0 1.454207 -0.364305 -1.152051 15 1 0 0.547522 1.934814 -1.021771 16 1 0 -1.080643 1.352874 -1.258514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510636 0.000000 3 C 2.494253 1.316203 0.000000 4 C 3.566557 3.801005 4.317949 0.000000 5 C 2.582562 2.845961 3.682447 1.315285 0.000000 6 C 1.571539 2.592613 3.632193 2.511491 1.510332 7 H 1.085862 2.131208 3.170499 4.499434 3.402385 8 H 1.083358 2.118374 2.583585 3.831663 3.156813 9 H 2.211959 1.076185 2.072780 4.063113 2.966395 10 H 2.740655 2.091231 1.074537 4.525825 4.095160 11 H 3.480200 2.093235 1.073322 4.918109 4.339498 12 H 4.460305 4.417820 4.801510 1.073429 2.089167 13 H 3.814974 4.316309 4.731805 1.074642 2.093575 14 H 2.978769 2.809566 3.706941 2.065184 1.075412 15 H 2.180834 3.168764 4.377867 3.228784 2.121458 16 H 2.174377 3.409366 4.259536 2.643819 2.134197 6 7 8 9 10 6 C 0.000000 7 H 2.175035 0.000000 8 H 2.176978 1.746217 0.000000 9 H 2.932867 2.559770 3.066780 0.000000 10 H 3.908887 3.461054 2.377294 3.041175 0.000000 11 H 4.523013 4.082130 3.655615 2.419147 1.824495 12 H 3.489717 5.404803 4.765013 4.540268 5.080953 13 H 2.776486 4.748068 3.809967 4.777828 4.703673 14 H 2.199411 3.664121 3.763496 2.541451 4.364910 15 H 1.085503 2.296776 2.966382 3.216879 4.782864 16 H 1.083589 2.730059 2.293401 3.928653 4.282869 11 12 13 14 15 11 H 0.000000 12 H 5.206395 0.000000 13 H 5.445236 1.824923 0.000000 14 H 4.153739 2.402978 3.037530 0.000000 15 H 5.205378 4.115929 3.580649 2.474874 0.000000 16 H 5.227559 3.711476 2.471996 3.063577 1.745171 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): 5.6409557 2.2400083 1.8067904 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 218.9313447317 Hartrees. 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= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000030 -0.000061 -0.000042 Rot= 1.000000 -0.000043 0.000130 -0.000010 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=4722822. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684643078 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.14D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001660760 -0.000844227 -0.000580601 2 6 -0.000028604 0.001031175 0.000656533 3 6 0.001092423 -0.000077584 0.000023394 4 6 -0.001061112 0.000567138 -0.000437228 5 6 -0.000243566 -0.000816041 0.000340092 6 6 0.001819303 0.000301142 0.000047340 7 1 -0.000472677 -0.000079782 -0.000003800 8 1 -0.000061895 -0.000335039 -0.000278740 9 1 -0.000038959 0.000285795 0.000174762 10 1 0.000130354 -0.000193984 -0.000125591 11 1 0.000158445 0.000114850 0.000073760 12 1 -0.000207840 -0.000019377 0.000012380 13 1 -0.000002334 0.000217575 -0.000132375 14 1 -0.000116385 -0.000245732 0.000122891 15 1 0.000341450 -0.000170559 0.000217668 16 1 0.000352157 0.000264649 -0.000110485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819303 RMS 0.000532954 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.018236209 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.07367 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344942 1.044074 0.760061 2 6 0 0.445946 -0.040306 1.453374 3 6 0 -0.103727 -1.015153 2.146177 4 6 0 -0.238026 -0.977793 -2.171572 5 6 0 0.427208 -0.153596 -1.391769 6 6 0 -0.123294 1.119166 -0.793316 7 1 0 -0.087423 2.006847 1.191281 8 1 0 -1.397470 0.876376 0.954389 9 1 0 1.517356 0.017589 1.369720 10 1 0 -1.169657 -1.102377 2.250143 11 1 0 0.484999 -1.767601 2.635302 12 1 0 0.214104 -1.867251 -2.567426 13 1 0 -1.262232 -0.801499 -2.445049 14 1 0 1.450305 -0.375884 -1.146117 15 1 0 0.565222 1.929253 -1.012577 16 1 0 -1.067295 1.365650 -1.264843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.493976 1.316223 0.000000 4 C 3.562842 3.806171 4.319999 0.000000 5 C 2.580890 2.847459 3.679841 1.315268 0.000000 6 C 1.570906 2.591529 3.632674 2.511969 1.510337 7 H 1.085910 2.131668 3.169318 4.498838 3.406539 8 H 1.083375 2.118366 2.583024 3.814955 3.145591 9 H 2.212128 1.076229 2.073006 4.075893 2.973810 10 H 2.740027 2.091174 1.074534 4.520512 4.088237 11 H 3.480064 2.093329 1.073321 4.924693 4.338853 12 H 4.456513 4.422478 4.800535 1.073433 2.089066 13 H 3.810550 4.323770 4.739951 1.074647 2.093654 14 H 2.978709 2.806903 3.696333 2.065022 1.075400 15 H 2.180410 3.158213 4.369754 3.231005 2.121578 16 H 2.173807 3.413988 4.269864 2.646048 2.134890 6 7 8 9 10 6 C 0.000000 7 H 2.174372 0.000000 8 H 2.176452 1.746512 0.000000 9 H 2.929834 2.562090 3.066957 0.000000 10 H 3.910597 3.458278 2.376202 3.041301 0.000000 11 H 4.523147 4.081583 3.655102 2.419579 1.824488 12 H 3.489984 5.406240 4.746350 4.555459 5.070384 13 H 2.777473 4.742350 3.793380 4.790561 4.705733 14 H 2.199058 3.674976 3.753678 2.547303 4.350468 15 H 1.085528 2.299774 2.971475 3.199431 4.779742 16 H 1.083619 2.720997 2.296387 3.929200 4.296133 11 12 13 14 15 11 H 0.000000 12 H 5.210728 0.000000 13 H 5.458583 1.824930 0.000000 14 H 4.143407 2.402600 3.037471 0.000000 15 H 5.194246 4.117558 3.584491 2.472825 0.000000 16 H 5.238130 3.713537 2.475363 3.063551 1.745393 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): 5.6472525 2.2387340 1.8069386 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 218.9456687607 Hartrees. 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= 8.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000032 -0.000065 -0.000042 Rot= 1.000000 -0.000043 0.000129 -0.000011 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=4722849. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684843467 A.U. after 9 cycles NFock= 9 Conv=0.91D-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=4698770. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 5.35D-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= 1.15D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-10 3.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 3.07D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001711507 -0.000893322 -0.000624823 2 6 -0.000048103 0.001086079 0.000694748 3 6 0.001140385 -0.000073395 0.000027217 4 6 -0.001105340 0.000607654 -0.000460996 5 6 -0.000254174 -0.000845324 0.000346294 6 6 0.001894612 0.000284342 0.000069547 7 1 -0.000488240 -0.000084215 -0.000008859 8 1 -0.000062136 -0.000347009 -0.000290513 9 1 -0.000043523 0.000299959 0.000184326 10 1 0.000137524 -0.000203239 -0.000131784 11 1 0.000164879 0.000121496 0.000078114 12 1 -0.000217932 -0.000018263 0.000010879 13 1 -0.000002244 0.000228252 -0.000137011 14 1 -0.000121600 -0.000255339 0.000126358 15 1 0.000351843 -0.000177990 0.000228249 16 1 0.000365555 0.000270314 -0.000111747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894612 RMS 0.000555539 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.017319214 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.20471 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351115 1.040571 0.757622 2 6 0 0.445698 -0.036244 1.455951 3 6 0 -0.099459 -1.015401 2.146276 4 6 0 -0.242091 -0.975515 -2.173289 5 6 0 0.426218 -0.156691 -1.390484 6 6 0 -0.116222 1.119953 -0.792931 7 1 0 -0.108136 2.005708 1.192106 8 1 0 -1.403409 0.860649 0.942137 9 1 0 1.517033 0.030886 1.377839 10 1 0 -1.165174 -1.111488 2.244444 11 1 0 0.492844 -1.762630 2.639066 12 1 0 0.204838 -1.868478 -2.567167 13 1 0 -1.263630 -0.791166 -2.451409 14 1 0 1.446317 -0.387439 -1.140260 15 1 0 0.582674 1.923533 -1.003241 16 1 0 -1.053823 1.378183 -1.270966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510664 0.000000 3 C 2.493734 1.316242 0.000000 4 C 3.559036 3.811386 4.322103 0.000000 5 C 2.579156 2.849049 3.677280 1.315254 0.000000 6 C 1.570252 2.590369 3.633036 2.512413 1.510342 7 H 1.085958 2.132115 3.168219 4.497947 3.410466 8 H 1.083393 2.118400 2.582596 3.798163 3.134268 9 H 2.212264 1.076275 2.073223 4.088749 2.981388 10 H 2.739469 2.091119 1.074532 4.515190 4.081283 11 H 3.479948 2.093417 1.073321 4.931374 4.338290 12 H 4.452626 4.427253 4.799675 1.073437 2.088972 13 H 3.806025 4.331185 4.748082 1.074653 2.093730 14 H 2.978579 2.804440 3.685794 2.064873 1.075388 15 H 2.179960 3.147557 4.361433 3.233223 2.121738 16 H 2.173235 3.418368 4.279906 2.648206 2.135567 6 7 8 9 10 6 C 0.000000 7 H 2.173707 0.000000 8 H 2.175902 1.746819 0.000000 9 H 2.926744 2.564292 3.067136 0.000000 10 H 3.912196 3.455670 2.375307 3.041423 0.000000 11 H 4.523146 4.081084 3.654715 2.419991 1.824482 12 H 3.490231 5.407347 4.727558 4.570833 5.059799 13 H 2.778393 4.736336 3.776795 4.803227 4.707795 14 H 2.198726 3.685568 3.743666 2.553589 4.335937 15 H 1.085554 2.302938 2.976365 3.181931 4.776378 16 H 1.083649 2.711980 2.299538 3.929463 4.309172 11 12 13 14 15 11 H 0.000000 12 H 5.215268 0.000000 13 H 5.471918 1.824938 0.000000 14 H 4.133227 2.402251 3.037420 0.000000 15 H 5.182883 4.119220 3.588262 2.470880 0.000000 16 H 5.248356 3.715531 2.478616 3.063528 1.745625 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): 5.6538635 2.2374215 1.8071072 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 218.9609227792 Hartrees. 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= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000033 -0.000068 -0.000043 Rot= 1.000000 -0.000043 0.000128 -0.000012 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685051541 A.U. after 9 cycles NFock= 9 Conv=0.93D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 5.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.98D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001753726 -0.000939184 -0.000667117 2 6 -0.000069287 0.001137465 0.000731641 3 6 0.001184290 -0.000068121 0.000032308 4 6 -0.001145035 0.000647893 -0.000484966 5 6 -0.000263452 -0.000871785 0.000350215 6 6 0.001961425 0.000263770 0.000092240 7 1 -0.000501515 -0.000088754 -0.000014422 8 1 -0.000061442 -0.000357289 -0.000301046 9 1 -0.000048494 0.000313121 0.000193412 10 1 0.000144620 -0.000211778 -0.000137442 11 1 0.000170572 0.000127950 0.000082339 12 1 -0.000227371 -0.000016767 0.000008998 13 1 -0.000001818 0.000238303 -0.000141141 14 1 -0.000126631 -0.000263972 0.000129170 15 1 0.000360145 -0.000185102 0.000237989 16 1 0.000377720 0.000274251 -0.000112177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961425 RMS 0.000576029 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.016535678 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.33574 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357225 1.037030 0.755118 2 6 0 0.445378 -0.032137 1.458572 3 6 0 -0.095178 -1.015619 2.146392 4 6 0 -0.246157 -0.973170 -2.175036 5 6 0 0.425229 -0.159775 -1.389231 6 6 0 -0.109161 1.120638 -0.792478 7 1 0 -0.128745 2.004384 1.192648 8 1 0 -1.409073 0.845002 0.929820 9 1 0 1.516530 0.044304 1.386074 10 1 0 -1.160569 -1.120666 2.238696 11 1 0 0.500672 -1.757554 2.642892 12 1 0 0.195483 -1.869602 -2.567004 13 1 0 -1.264953 -0.780745 -2.457733 14 1 0 1.442242 -0.398976 -1.134478 15 1 0 0.599873 1.917657 -0.993774 16 1 0 -1.040239 1.390463 -1.276885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510674 0.000000 3 C 2.493527 1.316258 0.000000 4 C 3.555143 3.816657 4.324273 0.000000 5 C 2.577365 2.850733 3.674769 1.315241 0.000000 6 C 1.569580 2.589137 3.633284 2.512820 1.510345 7 H 1.086007 2.132546 3.167203 4.496767 3.414172 8 H 1.083411 2.118476 2.582301 3.781303 3.122857 9 H 2.212367 1.076321 2.073433 4.101685 2.989132 10 H 2.738981 2.091066 1.074529 4.509871 4.074301 11 H 3.479852 2.093498 1.073320 4.938161 4.337811 12 H 4.448650 4.432154 4.798946 1.073440 2.088885 13 H 3.801406 4.338559 4.756208 1.074658 2.093804 14 H 2.978384 2.802181 3.675326 2.064740 1.075376 15 H 2.179488 3.136808 4.352913 3.235433 2.121935 16 H 2.172662 3.422510 4.289662 2.650284 2.136224 6 7 8 9 10 6 C 0.000000 7 H 2.173043 0.000000 8 H 2.175329 1.747136 0.000000 9 H 2.923604 2.566371 3.067318 0.000000 10 H 3.913684 3.453233 2.374609 3.041542 0.000000 11 H 4.523014 4.080631 3.654455 2.420382 1.824478 12 H 3.490456 5.408131 4.708657 4.586396 5.049212 13 H 2.779242 4.730031 3.760231 4.815829 4.709872 14 H 2.198418 3.695897 3.733471 2.560312 4.321316 15 H 1.085582 2.306263 2.981051 3.164394 4.772780 16 H 1.083680 2.703019 2.302848 3.929448 4.321986 11 12 13 14 15 11 H 0.000000 12 H 5.220030 0.000000 13 H 5.485249 1.824944 0.000000 14 H 4.123204 2.401933 3.037377 0.000000 15 H 5.171301 4.120911 3.591952 2.469042 0.000000 16 H 5.258238 3.717450 2.481742 3.063508 1.745867 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): 5.6608040 2.2360630 1.8072908 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 218.9769968409 Hartrees. 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= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000034 -0.000071 -0.000043 Rot= 1.000000 -0.000043 0.000127 -0.000012 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685266479 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 5.50D-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= 1.14D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.88D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787394 -0.000981483 -0.000707043 2 6 -0.000091929 0.001185100 0.000767086 3 6 0.001223996 -0.000061877 0.000038563 4 6 -0.001180041 0.000687585 -0.000509078 5 6 -0.000271386 -0.000895486 0.000351907 6 6 0.002019497 0.000239687 0.000115091 7 1 -0.000512456 -0.000093324 -0.000020399 8 1 -0.000059887 -0.000365848 -0.000310254 9 1 -0.000053840 0.000325223 0.000201991 10 1 0.000151613 -0.000219566 -0.000142556 11 1 0.000175505 0.000134171 0.000086408 12 1 -0.000236111 -0.000014907 0.000006747 13 1 -0.000001069 0.000247683 -0.000144763 14 1 -0.000131446 -0.000271616 0.000131332 15 1 0.000366383 -0.000191833 0.000246796 16 1 0.000388566 0.000276490 -0.000111829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019497 RMS 0.000594364 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.015864496 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.46678 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363268 1.033450 0.752552 2 6 0 0.444986 -0.027985 1.461240 3 6 0 -0.090885 -1.015808 2.146529 4 6 0 -0.250224 -0.970755 -2.176817 5 6 0 0.424241 -0.162850 -1.388010 6 6 0 -0.102111 1.121218 -0.791961 7 1 0 -0.149237 2.002880 1.192909 8 1 0 -1.414463 0.829444 0.917450 9 1 0 1.515844 0.057843 1.394429 10 1 0 -1.155838 -1.129913 2.232902 11 1 0 0.508482 -1.752370 2.646782 12 1 0 0.186039 -1.870620 -2.566945 13 1 0 -1.266198 -0.770230 -2.464028 14 1 0 1.438082 -0.410498 -1.128772 15 1 0 0.616812 1.911627 -0.984189 16 1 0 -1.026551 1.402482 -1.282603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510682 0.000000 3 C 2.493356 1.316273 0.000000 4 C 3.551172 3.821988 4.326516 0.000000 5 C 2.575521 2.852516 3.672310 1.315230 0.000000 6 C 1.568893 2.587837 3.633419 2.513188 1.510348 7 H 1.086056 2.132959 3.166272 4.495304 3.417661 8 H 1.083430 2.118594 2.582140 3.764394 3.111371 9 H 2.212437 1.076367 2.073634 4.114707 2.997044 10 H 2.738566 2.091016 1.074526 4.504564 4.067293 11 H 3.479777 2.093572 1.073320 4.945065 4.337421 12 H 4.444595 4.437188 4.798357 1.073444 2.088805 13 H 3.796700 4.345896 4.764337 1.074665 2.093875 14 H 2.978125 2.800128 3.664933 2.064621 1.075363 15 H 2.178995 3.125978 4.344204 3.237629 2.122170 16 H 2.172092 3.426417 4.299133 2.652274 2.136860 6 7 8 9 10 6 C 0.000000 7 H 2.172385 0.000000 8 H 2.174738 1.747462 0.000000 9 H 2.920420 2.568321 3.067503 0.000000 10 H 3.915064 3.450974 2.374106 3.041658 0.000000 11 H 4.522752 4.080226 3.654322 2.420751 1.824475 12 H 3.490658 5.408596 4.689665 4.602156 5.038632 13 H 2.780015 4.723444 3.743706 4.828370 4.711974 14 H 2.198134 3.705965 3.723102 2.567477 4.306603 15 H 1.085610 2.309743 2.985537 3.146839 4.768954 16 H 1.083710 2.694126 2.306314 3.929164 4.334572 11 12 13 14 15 11 H 0.000000 12 H 5.225027 0.000000 13 H 5.498588 1.824950 0.000000 14 H 4.113343 2.401647 3.037342 0.000000 15 H 5.159511 4.122629 3.595554 2.467316 0.000000 16 H 5.267778 3.719288 2.484728 3.063490 1.746117 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): 5.6680882 2.2346515 1.8074840 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 218.9937798303 Hartrees. 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000036 -0.000073 -0.000044 Rot= 1.000000 -0.000043 0.000126 -0.000013 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685487447 A.U. after 9 cycles NFock= 9 Conv=0.96D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 5.54D-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= 1.14D-03 9.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001812542 -0.001019916 -0.000744183 2 6 -0.000115784 0.001228780 0.000800969 3 6 0.001259384 -0.000054775 0.000045875 4 6 -0.001210224 0.000726453 -0.000533279 5 6 -0.000277993 -0.000916499 0.000351431 6 6 0.002068642 0.000212379 0.000137791 7 1 -0.000521036 -0.000097851 -0.000026699 8 1 -0.000057549 -0.000372667 -0.000318063 9 1 -0.000059521 0.000336215 0.000210040 10 1 0.000158477 -0.000226576 -0.000147117 11 1 0.000179663 0.000140119 0.000090297 12 1 -0.000244104 -0.000012703 0.000004137 13 1 -0.000000012 0.000256352 -0.000147878 14 1 -0.000136015 -0.000278264 0.000132849 15 1 0.000370599 -0.000198124 0.000254589 16 1 0.000398015 0.000277077 -0.000110758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068642 RMS 0.000610499 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.015289256 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.59782 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369242 1.029835 0.749926 2 6 0 0.444520 -0.023788 1.463958 3 6 0 -0.086578 -1.015968 2.146689 4 6 0 -0.254291 -0.968267 -2.178639 5 6 0 0.423256 -0.165918 -1.386822 6 6 0 -0.095078 1.121691 -0.791381 7 1 0 -0.169600 2.001199 1.192892 8 1 0 -1.419580 0.813983 0.905043 9 1 0 1.514969 0.071504 1.402908 10 1 0 -1.150977 -1.139227 2.227064 11 1 0 0.516274 -1.747075 2.650742 12 1 0 0.176506 -1.871528 -2.566999 13 1 0 -1.267364 -0.759615 -2.470298 14 1 0 1.433835 -0.422010 -1.123142 15 1 0 0.633487 1.905446 -0.974497 16 1 0 -1.012771 1.414231 -1.288123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510686 0.000000 3 C 2.493222 1.316285 0.000000 4 C 3.547129 3.827387 4.328841 0.000000 5 C 2.573631 2.854400 3.669907 1.315221 0.000000 6 C 1.568194 2.586473 3.633444 2.513515 1.510350 7 H 1.086105 2.133353 3.165426 4.493565 3.420936 8 H 1.083449 2.118753 2.582111 3.747453 3.099822 9 H 2.212473 1.076415 2.073827 4.127819 3.005130 10 H 2.738225 2.090968 1.074522 4.499277 4.060261 11 H 3.479723 2.093639 1.073321 4.952094 4.337123 12 H 4.440467 4.442363 4.797921 1.073447 2.088733 13 H 3.791913 4.353201 4.772477 1.074672 2.093942 14 H 2.977806 2.798287 3.654618 2.064519 1.075351 15 H 2.178485 3.115079 4.335315 3.239805 2.122442 16 H 2.171528 3.430094 4.308321 2.654168 2.137472 6 7 8 9 10 6 C 0.000000 7 H 2.171734 0.000000 8 H 2.174131 1.747796 0.000000 9 H 2.917199 2.570137 3.067690 0.000000 10 H 3.916336 3.448897 2.373798 3.041771 0.000000 11 H 4.522365 4.079867 3.654314 2.421097 1.824474 12 H 3.490836 5.408751 4.670603 4.618119 5.028073 13 H 2.780707 4.716582 3.727238 4.840854 4.714113 14 H 2.197875 3.715772 3.712571 2.575086 4.291798 15 H 1.085638 2.313372 2.989823 3.129283 4.764907 16 H 1.083740 2.685313 2.309928 3.928618 4.346929 11 12 13 14 15 11 H 0.000000 12 H 5.230273 0.000000 13 H 5.511941 1.824955 0.000000 14 H 4.103647 2.401396 3.037315 0.000000 15 H 5.147525 4.124370 3.599057 2.465706 0.000000 16 H 5.276978 3.721036 2.487561 3.063475 1.746373 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): 5.6757298 2.2331801 1.8076812 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 219.0111581809 Hartrees. 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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000037 -0.000076 -0.000044 Rot= 1.000000 -0.000043 0.000125 -0.000014 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685713597 A.U. after 9 cycles NFock= 9 Conv=0.97D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 5.56D-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= 1.14D-03 9.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-08 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.64D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001829258 -0.001054216 -0.000778147 2 6 -0.000140586 0.001268325 0.000833189 3 6 0.001290355 -0.000046926 0.000054128 4 6 -0.001235471 0.000764218 -0.000557521 5 6 -0.000283317 -0.000934901 0.000348858 6 6 0.002108737 0.000182153 0.000160047 7 1 -0.000527248 -0.000102261 -0.000033231 8 1 -0.000054512 -0.000377744 -0.000324412 9 1 -0.000065493 0.000346049 0.000217534 10 1 0.000165183 -0.000232778 -0.000151121 11 1 0.000183031 0.000145753 0.000093981 12 1 -0.000251308 -0.000010178 0.000001182 13 1 0.000001340 0.000264270 -0.000150494 14 1 -0.000140312 -0.000283910 0.000133734 15 1 0.000372853 -0.000203921 0.000261297 16 1 0.000406005 0.000276068 -0.000109023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108737 RMS 0.000624401 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.014797073 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.72886 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375146 1.026186 0.747246 2 6 0 0.443978 -0.019547 1.466727 3 6 0 -0.082256 -1.016097 2.146874 4 6 0 -0.258356 -0.965705 -2.180506 5 6 0 0.422274 -0.168984 -1.385669 6 6 0 -0.088063 1.122053 -0.790742 7 1 0 -0.189820 1.999348 1.192600 8 1 0 -1.424427 0.798627 0.892611 9 1 0 1.513900 0.085287 1.411516 10 1 0 -1.145980 -1.148610 2.221184 11 1 0 0.524046 -1.741668 2.654775 12 1 0 0.166884 -1.872321 -2.567176 13 1 0 -1.268449 -0.748896 -2.476549 14 1 0 1.429502 -0.433516 -1.117588 15 1 0 0.649891 1.899119 -0.964712 16 1 0 -0.998910 1.425702 -1.293448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510687 0.000000 3 C 2.493124 1.316296 0.000000 4 C 3.543022 3.832858 4.331255 0.000000 5 C 2.571699 2.856390 3.667561 1.315215 0.000000 6 C 1.567486 2.585050 3.633360 2.513798 1.510351 7 H 1.086154 2.133726 3.164668 4.491557 3.424003 8 H 1.083468 2.118951 2.582213 3.730501 3.088224 9 H 2.212474 1.076462 2.074009 4.141027 3.013394 10 H 2.737959 2.090923 1.074519 4.494019 4.053205 11 H 3.479689 2.093698 1.073322 4.959256 4.336920 12 H 4.436274 4.447687 4.797650 1.073450 2.088670 13 H 3.787052 4.360479 4.780637 1.074679 2.094006 14 H 2.977430 2.796660 3.644382 2.064433 1.075338 15 H 2.177960 3.104122 4.326256 3.241957 2.122750 16 H 2.170973 3.433546 4.317227 2.655959 2.138058 6 7 8 9 10 6 C 0.000000 7 H 2.171094 0.000000 8 H 2.173510 1.748136 0.000000 9 H 2.913951 2.571812 3.067879 0.000000 10 H 3.917499 3.447009 2.373683 3.041879 0.000000 11 H 4.521854 4.079555 3.654432 2.421419 1.824475 12 H 3.490987 5.408602 4.651489 4.634293 5.017545 13 H 2.781314 4.709453 3.710848 4.853285 4.716298 14 H 2.197642 3.725319 3.701889 2.583147 4.276899 15 H 1.085667 2.317144 2.993914 3.111745 4.760645 16 H 1.083770 2.676590 2.313685 3.927818 4.359054 11 12 13 14 15 11 H 0.000000 12 H 5.235781 0.000000 13 H 5.525317 1.824959 0.000000 14 H 4.094122 2.401181 3.037298 0.000000 15 H 5.135354 4.126130 3.602452 2.464215 0.000000 16 H 5.285839 3.722689 2.490232 3.063463 1.746636 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): 5.6837413 2.2316419 1.8078770 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 219.0290148644 Hartrees. 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000038 -0.000078 -0.000045 Rot= 1.000000 -0.000043 0.000124 -0.000015 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685944076 A.U. after 9 cycles NFock= 9 Conv=0.98D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 5.54D-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= 1.14D-03 8.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-08 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.49D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001837677 -0.001084145 -0.000808576 2 6 -0.000166057 0.001303583 0.000863652 3 6 0.001316831 -0.000038442 0.000063200 4 6 -0.001255695 0.000800600 -0.000581761 5 6 -0.000287429 -0.000950778 0.000344273 6 6 0.002139720 0.000149336 0.000181588 7 1 -0.000531101 -0.000106482 -0.000039904 8 1 -0.000050860 -0.000381091 -0.000329255 9 1 -0.000071712 0.000354685 0.000224453 10 1 0.000171700 -0.000238148 -0.000154566 11 1 0.000185603 0.000151037 0.000097436 12 1 -0.000257678 -0.000007358 -0.000002102 13 1 0.000002973 0.000271398 -0.000152622 14 1 -0.000144316 -0.000288556 0.000134002 15 1 0.000373215 -0.000209176 0.000266862 16 1 0.000412483 0.000273536 -0.000106680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139720 RMS 0.000636052 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.014377774 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.85990 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380977 1.022506 0.744514 2 6 0 0.443360 -0.015261 1.469550 3 6 0 -0.077918 -1.016196 2.147087 4 6 0 -0.262419 -0.963066 -2.182425 5 6 0 0.421296 -0.172050 -1.384549 6 6 0 -0.081070 1.122303 -0.790045 7 1 0 -0.209885 1.997333 1.192038 8 1 0 -1.429006 0.783385 0.880169 9 1 0 1.512633 0.099193 1.420257 10 1 0 -1.140844 -1.158062 2.215262 11 1 0 0.531798 -1.736148 2.658884 12 1 0 0.157174 -1.872997 -2.567483 13 1 0 -1.269449 -0.738067 -2.482787 14 1 0 1.425082 -0.445020 -1.112110 15 1 0 0.666020 1.892649 -0.954846 16 1 0 -0.984978 1.436887 -1.298581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510685 0.000000 3 C 2.493062 1.316304 0.000000 4 C 3.538859 3.838408 4.333766 0.000000 5 C 2.569731 2.858488 3.665276 1.315210 0.000000 6 C 1.566773 2.583573 3.633171 2.514035 1.510349 7 H 1.086203 2.134075 3.163999 4.489290 3.426867 8 H 1.083487 2.119188 2.582443 3.713556 3.076592 9 H 2.212441 1.076511 2.074181 4.154337 3.021842 10 H 2.737768 2.090881 1.074516 4.488798 4.046127 11 H 3.479676 2.093750 1.073323 4.966559 4.336815 12 H 4.432027 4.453169 4.797556 1.073453 2.088615 13 H 3.782125 4.367737 4.788823 1.074687 2.094067 14 H 2.977002 2.795253 3.634229 2.064365 1.075325 15 H 2.177424 3.093120 4.317037 3.244080 2.123091 16 H 2.170430 3.436777 4.325853 2.657640 2.138616 6 7 8 9 10 6 C 0.000000 7 H 2.170467 0.000000 8 H 2.172881 1.748481 0.000000 9 H 2.910684 2.573342 3.068070 0.000000 10 H 3.918553 3.445314 2.373759 3.041984 0.000000 11 H 4.521224 4.079290 3.654672 2.421716 1.824477 12 H 3.491112 5.408159 4.632346 4.650685 5.007058 13 H 2.781832 4.702066 3.694556 4.865669 4.718538 14 H 2.197436 3.734609 3.691067 2.591663 4.261903 15 H 1.085696 2.321051 2.997812 3.094245 4.756173 16 H 1.083800 2.667968 2.317580 3.926776 4.370944 11 12 13 14 15 11 H 0.000000 12 H 5.241563 0.000000 13 H 5.538721 1.824963 0.000000 14 H 4.084772 2.401003 3.037289 0.000000 15 H 5.123009 4.127906 3.605732 2.462845 0.000000 16 H 5.294364 3.724239 2.492728 3.063452 1.746902 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): 5.6921353 2.2300305 1.8080655 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 219.0472285970 Hartrees. 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= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000039 -0.000079 -0.000046 Rot= 1.000000 -0.000042 0.000122 -0.000016 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686178028 A.U. after 9 cycles NFock= 9 Conv=0.99D-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=4698844. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 5.47D-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= 1.14D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001837989 -0.001109502 -0.000835148 2 6 -0.000191907 0.001334435 0.000892276 3 6 0.001338761 -0.000029427 0.000072965 4 6 -0.001270830 0.000835322 -0.000605957 5 6 -0.000290425 -0.000964219 0.000337768 6 6 0.002161589 0.000114271 0.000202167 7 1 -0.000532625 -0.000110447 -0.000046629 8 1 -0.000046683 -0.000382730 -0.000332558 9 1 -0.000078128 0.000362087 0.000230781 10 1 0.000177999 -0.000242663 -0.000157452 11 1 0.000187372 0.000155931 0.000100640 12 1 -0.000263178 -0.000004270 -0.000005696 13 1 0.000004872 0.000277701 -0.000154276 14 1 -0.000148008 -0.000292206 0.000133673 15 1 0.000371771 -0.000213846 0.000271238 16 1 0.000417410 0.000269562 -0.000103791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161589 RMS 0.000645443 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.014023292 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 2.99093 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386732 1.018797 0.741736 2 6 0 0.442664 -0.010932 1.472430 3 6 0 -0.073565 -1.016264 2.147330 4 6 0 -0.266477 -0.960349 -2.184399 5 6 0 0.420320 -0.175120 -1.383466 6 6 0 -0.074102 1.122437 -0.789294 7 1 0 -0.229781 1.995159 1.191209 8 1 0 -1.433320 0.768266 0.867733 9 1 0 1.511164 0.113220 1.429137 10 1 0 -1.135563 -1.167584 2.209300 11 1 0 0.539528 -1.730512 2.663073 12 1 0 0.147377 -1.873550 -2.567930 13 1 0 -1.270361 -0.727123 -2.489016 14 1 0 1.420575 -0.456527 -1.106710 15 1 0 0.681871 1.886038 -0.944912 16 1 0 -0.970988 1.447781 -1.303524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510679 0.000000 3 C 2.493038 1.316311 0.000000 4 C 3.534650 3.844044 4.336383 0.000000 5 C 2.567733 2.860699 3.663054 1.315207 0.000000 6 C 1.566056 2.582047 3.632877 2.514224 1.510346 7 H 1.086252 2.134401 3.163422 4.486770 3.429533 8 H 1.083506 2.119462 2.582798 3.696640 3.064939 9 H 2.212374 1.076559 2.074343 4.167757 3.030481 10 H 2.737654 2.090843 1.074513 4.483620 4.039025 11 H 3.479683 2.093793 1.073324 4.974010 4.336811 12 H 4.427735 4.458817 4.797648 1.073455 2.088568 13 H 3.777141 4.374978 4.797043 1.074695 2.094123 14 H 2.976523 2.794070 3.624160 2.064315 1.075311 15 H 2.176879 3.082086 4.307667 3.246168 2.123466 16 H 2.169901 3.439793 4.334198 2.659204 2.139143 6 7 8 9 10 6 C 0.000000 7 H 2.169856 0.000000 8 H 2.172245 1.748830 0.000000 9 H 2.907408 2.574722 3.068263 0.000000 10 H 3.919497 3.443819 2.374021 3.042084 0.000000 11 H 4.520475 4.079074 3.655033 2.421987 1.824481 12 H 3.491208 5.407429 4.613196 4.667302 4.996624 13 H 2.782258 4.694431 3.678384 4.878009 4.720842 14 H 2.197257 3.743644 3.680116 2.600641 4.246806 15 H 1.085725 2.325088 3.001521 3.076803 4.751497 16 H 1.083829 2.659456 2.321605 3.925502 4.382596 11 12 13 14 15 11 H 0.000000 12 H 5.247631 0.000000 13 H 5.552162 1.824966 0.000000 14 H 4.075603 2.400865 3.037290 0.000000 15 H 5.110504 4.129694 3.608888 2.461599 0.000000 16 H 5.302555 3.725681 2.495040 3.063445 1.747173 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): 5.7009240 2.2283391 1.8082410 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 219.0656731936 Hartrees. 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000040 -0.000081 -0.000047 Rot= 1.000000 -0.000042 0.000121 -0.000017 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686414605 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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=4698844. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 5.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 8.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.15D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830427 -0.001130124 -0.000857579 2 6 -0.000217838 0.001360787 0.000918989 3 6 0.001356113 -0.000019988 0.000083291 4 6 -0.001280839 0.000868110 -0.000630070 5 6 -0.000292423 -0.000975313 0.000329447 6 6 0.002174399 0.000077314 0.000221564 7 1 -0.000531864 -0.000114090 -0.000053318 8 1 -0.000042072 -0.000382698 -0.000334301 9 1 -0.000084690 0.000368229 0.000236499 10 1 0.000184052 -0.000246303 -0.000159784 11 1 0.000188338 0.000160402 0.000103571 12 1 -0.000267770 -0.000000945 -0.000009577 13 1 0.000007021 0.000283148 -0.000155478 14 1 -0.000151376 -0.000294872 0.000132770 15 1 0.000368616 -0.000217898 0.000274390 16 1 0.000420760 0.000264240 -0.000100414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174399 RMS 0.000652581 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 = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.013747726 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.12197 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392409 1.015062 0.738917 2 6 0 0.441889 -0.006557 1.475369 3 6 0 -0.069195 -1.016300 2.147605 4 6 0 -0.270529 -0.957552 -2.186436 5 6 0 0.419346 -0.178196 -1.382420 6 6 0 -0.067163 1.122452 -0.788490 7 1 0 -0.249496 1.992835 1.190118 8 1 0 -1.437372 0.753279 0.855319 9 1 0 1.509486 0.127370 1.438161 10 1 0 -1.130133 -1.177174 2.203297 11 1 0 0.547234 -1.724759 2.667344 12 1 0 0.137495 -1.873977 -2.568526 13 1 0 -1.271183 -0.716063 -2.495242 14 1 0 1.415979 -0.468038 -1.101387 15 1 0 0.697438 1.879289 -0.934925 16 1 0 -0.956950 1.458375 -1.308281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510669 0.000000 3 C 2.493050 1.316316 0.000000 4 C 3.530403 3.849772 4.339112 0.000000 5 C 2.565712 2.863027 3.660896 1.315206 0.000000 6 C 1.565340 2.580476 3.632481 2.514365 1.510341 7 H 1.086300 2.134701 3.162939 4.484009 3.432007 8 H 1.083525 2.119773 2.583277 3.679774 3.053280 9 H 2.212272 1.076608 2.074494 4.181293 3.039318 10 H 2.737616 2.090808 1.074510 4.478494 4.031899 11 H 3.479710 2.093829 1.073326 4.981618 4.336911 12 H 4.423406 4.464640 4.797939 1.073458 2.088531 13 H 3.772111 4.382211 4.805304 1.074703 2.094174 14 H 2.975999 2.793114 3.614177 2.064283 1.075297 15 H 2.176328 3.071033 4.298157 3.248217 2.123872 16 H 2.169390 3.442599 4.342265 2.660645 2.139638 6 7 8 9 10 6 C 0.000000 7 H 2.169263 0.000000 8 H 2.171605 1.749182 0.000000 9 H 2.904133 2.575947 3.068459 0.000000 10 H 3.920329 3.442529 2.374466 3.042180 0.000000 11 H 4.519612 4.078907 3.655512 2.422231 1.824486 12 H 3.491275 5.406422 4.594061 4.684154 4.986253 13 H 2.782589 4.686560 3.662355 4.890313 4.723219 14 H 2.197106 3.752425 3.669049 2.610088 4.231607 15 H 1.085754 2.329246 3.005044 3.059441 4.746623 16 H 1.083857 2.651063 2.325753 3.924006 4.394006 11 12 13 14 15 11 H 0.000000 12 H 5.253998 0.000000 13 H 5.565646 1.824969 0.000000 14 H 4.066620 2.400767 3.037299 0.000000 15 H 5.097850 4.131489 3.611912 2.460479 0.000000 16 H 5.310415 3.727009 2.497158 3.063440 1.747445 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): 5.7101192 2.2265612 1.8083973 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 219.0842170522 Hartrees. 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000041 -0.000082 -0.000047 Rot= 1.000000 -0.000042 0.000120 -0.000018 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686652962 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4698844. 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= 4.37D-02 5.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 7.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 1.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001815273 -0.001145860 -0.000875612 2 6 -0.000243544 0.001382587 0.000943739 3 6 0.001368878 -0.000010232 0.000094035 4 6 -0.001285698 0.000898708 -0.000654066 5 6 -0.000293557 -0.000984157 0.000319440 6 6 0.002178262 0.000038828 0.000239581 7 1 -0.000528890 -0.000117352 -0.000059889 8 1 -0.000037117 -0.000381050 -0.000334479 9 1 -0.000091344 0.000373083 0.000241592 10 1 0.000189827 -0.000249047 -0.000161562 11 1 0.000188507 0.000164405 0.000106195 12 1 -0.000271416 0.000002582 -0.000013736 13 1 0.000009397 0.000287705 -0.000156249 14 1 -0.000154414 -0.000296568 0.000131314 15 1 0.000363857 -0.000221307 0.000276299 16 1 0.000422525 0.000257673 -0.000096603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178262 RMS 0.000657485 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.013529459 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.25301 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398006 1.011303 0.736060 2 6 0 0.441036 -0.002138 1.478372 3 6 0 -0.064808 -1.016304 2.147913 4 6 0 -0.274572 -0.954675 -2.188540 5 6 0 0.418375 -0.181283 -1.381411 6 6 0 -0.060256 1.122347 -0.787637 7 1 0 -0.269016 1.990367 1.188768 8 1 0 -1.441166 0.738431 0.842942 9 1 0 1.507597 0.141643 1.447337 10 1 0 -1.124549 -1.186833 2.197254 11 1 0 0.554913 -1.718889 2.671701 12 1 0 0.127532 -1.874274 -2.569283 13 1 0 -1.271910 -0.704881 -2.501473 14 1 0 1.411292 -0.479560 -1.096142 15 1 0 0.712721 1.872407 -0.924898 16 1 0 -0.942877 1.468663 -1.312854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510656 0.000000 3 C 2.493099 1.316319 0.000000 4 C 3.526130 3.855602 4.341961 0.000000 5 C 2.563674 2.865478 3.658805 1.315206 0.000000 6 C 1.564627 2.578867 3.631984 2.514455 1.510334 7 H 1.086347 2.134976 3.162552 4.481017 3.434297 8 H 1.083543 2.120117 2.583874 3.662981 3.041630 9 H 2.212136 1.076656 2.074634 4.194954 3.048360 10 H 2.737655 2.090777 1.074507 4.473427 4.024747 11 H 3.479757 2.093856 1.073328 4.989390 4.337117 12 H 4.419054 4.470647 4.798442 1.073460 2.088503 13 H 3.767043 4.389441 4.813613 1.074713 2.094220 14 H 2.975432 2.792391 3.604283 2.064269 1.075282 15 H 2.175775 3.059974 4.288516 3.250220 2.124308 16 H 2.168897 3.445201 4.350055 2.661959 2.140101 6 7 8 9 10 6 C 0.000000 7 H 2.168690 0.000000 8 H 2.170965 1.749536 0.000000 9 H 2.900871 2.577012 3.068656 0.000000 10 H 3.921046 3.441450 2.375089 3.042271 0.000000 11 H 4.518636 4.078790 3.656106 2.422447 1.824494 12 H 3.491313 5.405150 4.574967 4.701248 4.975958 13 H 2.782822 4.678465 3.646493 4.902587 4.725678 14 H 2.196983 3.760956 3.657877 2.620010 4.216299 15 H 1.085782 2.333518 3.008386 3.042182 4.741555 16 H 1.083885 2.642797 2.330019 3.922302 4.405170 11 12 13 14 15 11 H 0.000000 12 H 5.260676 0.000000 13 H 5.579178 1.824970 0.000000 14 H 4.057827 2.400711 3.037318 0.000000 15 H 5.085060 4.133287 3.614797 2.459486 0.000000 16 H 5.317945 3.728219 2.499074 3.063437 1.747719 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): 5.7197327 2.2246900 1.8085281 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 219.1027219067 Hartrees. 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= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000041 -0.000082 -0.000048 Rot= 1.000000 -0.000042 0.000119 -0.000018 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=4722899. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686892273 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4698826. 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= 4.37D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-08 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 1.96D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001792849 -0.001156686 -0.000889092 2 6 -0.000268738 0.001399777 0.000966427 3 6 0.001377086 -0.000000237 0.000105074 4 6 -0.001285450 0.000926843 -0.000677904 5 6 -0.000293993 -0.000990830 0.000307829 6 6 0.002173365 -0.000000809 0.000256086 7 1 -0.000523754 -0.000120178 -0.000066263 8 1 -0.000031904 -0.000377827 -0.000333103 9 1 -0.000098039 0.000376647 0.000246055 10 1 0.000195297 -0.000250893 -0.000162809 11 1 0.000187885 0.000167935 0.000108531 12 1 -0.000274108 0.000006285 -0.000018102 13 1 0.000012007 0.000291356 -0.000156618 14 1 -0.000157102 -0.000297315 0.000129358 15 1 0.000357605 -0.000224032 0.000276956 16 1 0.000422692 0.000249964 -0.000092426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173365 RMS 0.000660190 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.013358350 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.38405 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403519 1.007524 0.733172 2 6 0 0.440102 0.002325 1.481441 3 6 0 -0.060404 -1.016277 2.148257 4 6 0 -0.278605 -0.951715 -2.190719 5 6 0 0.417404 -0.184385 -1.380441 6 6 0 -0.053385 1.122118 -0.786736 7 1 0 -0.288327 1.987764 1.187165 8 1 0 -1.444705 0.723732 0.830620 9 1 0 1.505490 0.156038 1.456670 10 1 0 -1.118805 -1.196560 2.191169 11 1 0 0.562563 -1.712901 2.676145 12 1 0 0.117490 -1.874437 -2.570209 13 1 0 -1.272539 -0.693575 -2.507714 14 1 0 1.406514 -0.491094 -1.090975 15 1 0 0.727714 1.865392 -0.914846 16 1 0 -0.928780 1.478640 -1.317246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510638 0.000000 3 C 2.493183 1.316321 0.000000 4 C 3.521841 3.861540 4.344939 0.000000 5 C 2.561625 2.868056 3.656782 1.315209 0.000000 6 C 1.563921 2.577226 3.631386 2.514493 1.510324 7 H 1.086393 2.135223 3.162263 4.477805 3.436407 8 H 1.083560 2.120494 2.584586 3.646286 3.030003 9 H 2.211966 1.076705 2.074762 4.208748 3.057617 10 H 2.737768 2.090750 1.074503 4.468426 4.017566 11 H 3.479823 2.093876 1.073331 4.997333 4.337433 12 H 4.414689 4.476849 4.799167 1.073461 2.088485 13 H 3.761952 4.396678 4.821978 1.074722 2.094261 14 H 2.974826 2.791905 3.594480 2.064275 1.075267 15 H 2.175221 3.048922 4.278755 3.252172 2.124772 16 H 2.168425 3.447607 4.357568 2.663139 2.140528 6 7 8 9 10 6 C 0.000000 7 H 2.168139 0.000000 8 H 2.170328 1.749889 0.000000 9 H 2.897633 2.577913 3.068855 0.000000 10 H 3.921646 3.440587 2.375884 3.042357 0.000000 11 H 4.517552 4.078725 3.656811 2.422635 1.824502 12 H 3.491320 5.403623 4.555938 4.718594 4.965749 13 H 2.782956 4.670159 3.630823 4.914838 4.728227 14 H 2.196889 3.769237 3.646612 2.630413 4.200879 15 H 1.085810 2.337897 3.011552 3.025049 4.736297 16 H 1.083912 2.634666 2.334394 3.920404 4.416082 11 12 13 14 15 11 H 0.000000 12 H 5.267676 0.000000 13 H 5.592765 1.824972 0.000000 14 H 4.049229 2.400698 3.037346 0.000000 15 H 5.072147 4.135084 3.617534 2.458622 0.000000 16 H 5.325149 3.729306 2.500780 3.063438 1.747992 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): 5.7297769 2.2227186 1.8086265 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 219.1210458007 Hartrees. 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= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000042 -0.000083 -0.000049 Rot= 1.000000 -0.000042 0.000117 -0.000019 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=4722899. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687131728 A.U. after 10 cycles NFock= 10 Conv=0.47D-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=4698826. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 1.95D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763506 -0.001162498 -0.000897844 2 6 -0.000293106 0.001412377 0.000987038 3 6 0.001380770 0.000009890 0.000116268 4 6 -0.001280117 0.000952287 -0.000701532 5 6 -0.000293886 -0.000995431 0.000294795 6 6 0.002159919 -0.000041223 0.000270901 7 1 -0.000516571 -0.000122519 -0.000072363 8 1 -0.000026524 -0.000373117 -0.000330196 9 1 -0.000104722 0.000378902 0.000249872 10 1 0.000200436 -0.000251824 -0.000163524 11 1 0.000186485 0.000170942 0.000110529 12 1 -0.000275806 0.000010118 -0.000022683 13 1 0.000014815 0.000294073 -0.000156615 14 1 -0.000159456 -0.000297136 0.000126918 15 1 0.000349983 -0.000226076 0.000276366 16 1 0.000421286 0.000241235 -0.000087930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159919 RMS 0.000660736 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.013233000 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.51509 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408945 1.003729 0.730258 2 6 0 0.439089 0.006834 1.484579 3 6 0 -0.055982 -1.016216 2.148637 4 6 0 -0.282624 -0.948672 -2.192979 5 6 0 0.416433 -0.187504 -1.379511 6 6 0 -0.046554 1.121763 -0.785791 7 1 0 -0.307416 1.985036 1.185314 8 1 0 -1.447994 0.709191 0.818371 9 1 0 1.503163 0.170554 1.466169 10 1 0 -1.112898 -1.206354 2.185042 11 1 0 0.570179 -1.706795 2.680680 12 1 0 0.107374 -1.874461 -2.571315 13 1 0 -1.273065 -0.682142 -2.513974 14 1 0 1.401640 -0.502646 -1.085887 15 1 0 0.742415 1.858249 -0.904782 16 1 0 -0.914674 1.488300 -1.321459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510616 0.000000 3 C 2.493303 1.316321 0.000000 4 C 3.517548 3.867595 4.348053 0.000000 5 C 2.559573 2.870765 3.654829 1.315213 0.000000 6 C 1.563223 2.575558 3.630691 2.514480 1.510312 7 H 1.086438 2.135442 3.162076 4.474385 3.438345 8 H 1.083577 2.120902 2.585409 3.629714 3.018416 9 H 2.211764 1.076753 2.074878 4.222684 3.067097 10 H 2.737957 2.090727 1.074500 4.463499 4.010355 11 H 3.479909 2.093887 1.073334 5.005454 4.337860 12 H 4.410323 4.483256 4.800127 1.073463 2.088477 13 H 3.756848 4.403929 4.830408 1.074732 2.094296 14 H 2.974183 2.791661 3.584768 2.064301 1.075250 15 H 2.174671 3.037892 4.268882 3.254069 2.125262 16 H 2.167975 3.449821 4.364805 2.664182 2.140919 6 7 8 9 10 6 C 0.000000 7 H 2.167612 0.000000 8 H 2.169697 1.750241 0.000000 9 H 2.894433 2.578647 3.069056 0.000000 10 H 3.922125 3.439945 2.376845 3.042438 0.000000 11 H 4.516361 4.078713 3.657623 2.422795 1.824513 12 H 3.491296 5.401854 4.537003 4.736200 4.955639 13 H 2.782988 4.661658 3.615374 4.927075 4.730878 14 H 2.196823 3.777272 3.635266 2.641305 4.185341 15 H 1.085838 2.342375 3.014545 3.008066 4.730855 16 H 1.083938 2.626675 2.338870 3.918323 4.426737 11 12 13 14 15 11 H 0.000000 12 H 5.275011 0.000000 13 H 5.606415 1.824972 0.000000 14 H 4.040832 2.400728 3.037384 0.000000 15 H 5.059124 4.136875 3.620118 2.457886 0.000000 16 H 5.332029 3.730266 2.502270 3.063441 1.748264 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): 5.7402635 2.2206401 1.8086857 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 219.1390380670 Hartrees. 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000043 -0.000082 -0.000050 Rot= 1.000000 -0.000042 0.000116 -0.000020 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687370539 A.U. after 10 cycles NFock= 10 Conv=0.47D-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=4698879. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.56D-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= 1.14D-03 7.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-08 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 1.94D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727652 -0.001163300 -0.000901771 2 6 -0.000316366 0.001420407 0.001005511 3 6 0.001380002 0.000020067 0.000127473 4 6 -0.001269773 0.000974814 -0.000724912 5 6 -0.000293420 -0.000998047 0.000280473 6 6 0.002138213 -0.000082039 0.000283943 7 1 -0.000507441 -0.000124335 -0.000078122 8 1 -0.000021060 -0.000366993 -0.000325797 9 1 -0.000111333 0.000379850 0.000253033 10 1 0.000205214 -0.000251834 -0.000163721 11 1 0.000184328 0.000173402 0.000112180 12 1 -0.000276498 0.000014046 -0.000027434 13 1 0.000017811 0.000295842 -0.000156274 14 1 -0.000161471 -0.000296061 0.000124041 15 1 0.000341118 -0.000227425 0.000274549 16 1 0.000418330 0.000231604 -0.000083172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138213 RMS 0.000659183 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= -0.0000091426 Current lowest Hessian eigenvalue = 0.0000214857 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 17 Maximum DWI gradient std dev = 0.013151177 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.64612 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414282 0.999920 0.727325 2 6 0 0.437997 0.011388 1.487791 3 6 0 -0.051542 -1.016122 2.149056 4 6 0 -0.286627 -0.945545 -2.195327 5 6 0 0.415458 -0.190646 -1.378623 6 6 0 -0.039767 1.121279 -0.784803 7 1 0 -0.326268 1.982190 1.183220 8 1 0 -1.451037 0.694817 0.806211 9 1 0 1.500610 0.185191 1.475839 10 1 0 -1.106823 -1.216213 2.178871 11 1 0 0.577759 -1.700570 2.685307 12 1 0 0.097189 -1.874343 -2.572611 13 1 0 -1.273483 -0.670582 -2.520261 14 1 0 1.396668 -0.514220 -1.080877 15 1 0 0.756823 1.850980 -0.894721 16 1 0 -0.900570 1.497638 -1.325496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510590 0.000000 3 C 2.493457 1.316319 0.000000 4 C 3.513264 3.873778 4.351311 0.000000 5 C 2.557524 2.873613 3.652946 1.315220 0.000000 6 C 1.562536 2.573869 3.629897 2.514414 1.510297 7 H 1.086482 2.135632 3.161992 4.470770 3.440118 8 H 1.083592 2.121338 2.586336 3.613291 3.006884 9 H 2.211531 1.076800 2.074982 4.236773 3.076810 10 H 2.738219 2.090708 1.074497 4.458654 4.003110 11 H 3.480012 2.093891 1.073337 5.013762 4.338402 12 H 4.405969 4.489877 4.801334 1.073464 2.088478 13 H 3.751748 4.411204 4.838911 1.074743 2.094325 14 H 2.973508 2.791661 3.575148 2.064346 1.075233 15 H 2.174126 3.026898 4.258909 3.255905 2.125776 16 H 2.167549 3.451852 4.371767 2.665084 2.141274 6 7 8 9 10 6 C 0.000000 7 H 2.167110 0.000000 8 H 2.169074 1.750591 0.000000 9 H 2.891285 2.579208 3.069258 0.000000 10 H 3.922479 3.439530 2.377964 3.042514 0.000000 11 H 4.515068 4.078756 3.658537 2.422925 1.824525 12 H 3.491241 5.399855 4.518189 4.754075 4.945641 13 H 2.782918 4.652976 3.600175 4.939307 4.733638 14 H 2.196784 3.785064 3.623852 2.652692 4.169679 15 H 1.085864 2.346943 3.017371 2.991259 4.725232 16 H 1.083963 2.618830 2.343440 3.916077 4.437129 11 12 13 14 15 11 H 0.000000 12 H 5.282693 0.000000 13 H 5.620134 1.824972 0.000000 14 H 4.032639 2.400803 3.037431 0.000000 15 H 5.046006 4.138655 3.622540 2.457280 0.000000 16 H 5.338589 3.731096 2.503539 3.063448 1.748533 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): 5.7512048 2.2184472 1.8086982 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 219.1565422767 Hartrees. 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000044 -0.000082 -0.000052 Rot= 1.000000 -0.000042 0.000115 -0.000020 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=4722914. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687607948 A.U. after 10 cycles NFock= 10 Conv=0.47D-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=4698847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.33D-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= 1.15D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 5.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 1.96D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001685719 -0.001159125 -0.000900824 2 6 -0.000338242 0.001423919 0.001021797 3 6 0.001374878 0.000030211 0.000138552 4 6 -0.001254516 0.000994223 -0.000747991 5 6 -0.000292775 -0.000998760 0.000265023 6 6 0.002108576 -0.000122883 0.000295137 7 1 -0.000496481 -0.000125592 -0.000083476 8 1 -0.000015593 -0.000359541 -0.000319957 9 1 -0.000117820 0.000379498 0.000255531 10 1 0.000209604 -0.000250924 -0.000163416 11 1 0.000181437 0.000175295 0.000113473 12 1 -0.000276174 0.000018029 -0.000032319 13 1 0.000020978 0.000296654 -0.000155629 14 1 -0.000163157 -0.000294123 0.000120769 15 1 0.000331139 -0.000228075 0.000271534 16 1 0.000413865 0.000221195 -0.000078204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108576 RMS 0.000655599 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 = 0.000000032 at pt 16 Maximum DWI gradient std dev = 0.013111608 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.77716 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419525 0.996101 0.724377 2 6 0 0.436824 0.015987 1.491080 3 6 0 -0.047083 -1.015995 2.149514 4 6 0 -0.290610 -0.942334 -2.197771 5 6 0 0.414477 -0.193813 -1.377776 6 6 0 -0.033029 1.120663 -0.783776 7 1 0 -0.344870 1.979238 1.180889 8 1 0 -1.453839 0.680620 0.794161 9 1 0 1.497828 0.199948 1.485689 10 1 0 -1.100574 -1.226134 2.172656 11 1 0 0.585296 -1.694229 2.690028 12 1 0 0.086942 -1.874079 -2.574110 13 1 0 -1.273788 -0.658893 -2.526584 14 1 0 1.391595 -0.525818 -1.075945 15 1 0 0.770935 1.843586 -0.884679 16 1 0 -0.886483 1.506648 -1.329358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510560 0.000000 3 C 2.493644 1.316317 0.000000 4 C 3.509002 3.880098 4.354724 0.000000 5 C 2.555485 2.876604 3.651137 1.315227 0.000000 6 C 1.561864 2.572166 3.629008 2.514296 1.510279 7 H 1.086524 2.135795 3.162014 4.466975 3.441733 8 H 1.083607 2.121801 2.587363 3.597046 2.995422 9 H 2.211267 1.076847 2.075074 4.251023 3.086767 10 H 2.738552 2.090695 1.074493 4.453899 3.995827 11 H 3.480133 2.093886 1.073341 5.022264 4.339062 12 H 4.401643 4.496726 4.802801 1.073465 2.088490 13 H 3.746667 4.418515 4.847496 1.074754 2.094349 14 H 2.972802 2.791909 3.565622 2.064411 1.075215 15 H 2.173588 3.015954 4.248845 3.257674 2.126312 16 H 2.167149 3.453706 4.378456 2.665843 2.141591 6 7 8 9 10 6 C 0.000000 7 H 2.166634 0.000000 8 H 2.168462 1.750937 0.000000 9 H 2.888202 2.579595 3.069462 0.000000 10 H 3.922703 3.439346 2.379234 3.042585 0.000000 11 H 4.513674 4.078857 3.659548 2.423025 1.824539 12 H 3.491156 5.397641 4.499527 4.772228 4.935769 13 H 2.782747 4.644133 3.585256 4.951545 4.736520 14 H 2.196773 3.792613 3.612379 2.664581 4.153884 15 H 1.085890 2.351593 3.020036 2.974654 4.719430 16 H 1.083987 2.611135 2.348095 3.913680 4.447251 11 12 13 14 15 11 H 0.000000 12 H 5.290733 0.000000 13 H 5.633929 1.824972 0.000000 14 H 4.024656 2.400922 3.037487 0.000000 15 H 5.032805 4.140418 3.624795 2.456802 0.000000 16 H 5.344830 3.731794 2.504580 3.063458 1.748799 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): 5.7626131 2.2161327 1.8086563 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 219.1733956100 Hartrees. 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000044 -0.000081 -0.000053 Rot= 1.000000 -0.000042 0.000113 -0.000021 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=4722914. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687843225 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4698847. 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= 4.39D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-03 7.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 5.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-08 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001638173 -0.001150043 -0.000895006 2 6 -0.000358474 0.001422990 0.001035845 3 6 0.001365519 0.000040246 0.000149373 4 6 -0.001234475 0.001010337 -0.000770708 5 6 -0.000292134 -0.000997651 0.000248617 6 6 0.002071388 -0.000163388 0.000304439 7 1 -0.000483820 -0.000126263 -0.000088366 8 1 -0.000010200 -0.000350857 -0.000312741 9 1 -0.000124128 0.000377857 0.000257356 10 1 0.000213583 -0.000249097 -0.000162622 11 1 0.000177843 0.000176600 0.000114394 12 1 -0.000274831 0.000022026 -0.000037297 13 1 0.000024304 0.000296504 -0.000154719 14 1 -0.000164523 -0.000291360 0.000117149 15 1 0.000320180 -0.000228032 0.000267364 16 1 0.000407941 0.000210132 -0.000073077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071388 RMS 0.000650066 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 = 0.000000031 at pt 16 Maximum DWI gradient std dev = 0.013113636 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 3.90820 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424672 0.992278 0.721423 2 6 0 0.435573 0.020632 1.494450 3 6 0 -0.042607 -1.015833 2.150013 4 6 0 -0.294570 -0.939038 -2.200319 5 6 0 0.413488 -0.197010 -1.376973 6 6 0 -0.026344 1.119912 -0.782711 7 1 0 -0.363206 1.976190 1.178327 8 1 0 -1.456405 0.666608 0.782240 9 1 0 1.494812 0.214822 1.495726 10 1 0 -1.094146 -1.236116 2.166394 11 1 0 0.592788 -1.687772 2.694845 12 1 0 0.076640 -1.873665 -2.575823 13 1 0 -1.273973 -0.647073 -2.532954 14 1 0 1.386415 -0.537446 -1.071091 15 1 0 0.784748 1.836071 -0.874670 16 1 0 -0.872426 1.515328 -1.333047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510526 0.000000 3 C 2.493864 1.316313 0.000000 4 C 3.504780 3.886566 4.358299 0.000000 5 C 2.553465 2.879745 3.649401 1.315237 0.000000 6 C 1.561209 2.570456 3.628022 2.514126 1.510259 7 H 1.086565 2.135928 3.162145 4.463016 3.443198 8 H 1.083620 2.122289 2.588482 3.581008 2.984047 9 H 2.210973 1.076893 2.075153 4.265446 3.096978 10 H 2.738955 2.090686 1.074490 4.449243 3.988503 11 H 3.480271 2.093874 1.073345 5.030968 4.339841 12 H 4.397359 4.503812 4.804542 1.073465 2.088511 13 H 3.741624 4.425874 4.856174 1.074765 2.094366 14 H 2.972069 2.792410 3.556187 2.064495 1.075196 15 H 2.173062 3.005074 4.238701 3.259371 2.126866 16 H 2.166774 3.455390 4.384870 2.666456 2.141869 6 7 8 9 10 6 C 0.000000 7 H 2.166185 0.000000 8 H 2.167863 1.751278 0.000000 9 H 2.885200 2.579804 3.069667 0.000000 10 H 3.922791 3.439398 2.380645 3.042651 0.000000 11 H 4.512184 4.079015 3.660650 2.423097 1.824555 12 H 3.491039 5.395228 4.481049 4.790668 4.926036 13 H 2.782474 4.635149 3.570651 4.963798 4.739534 14 H 2.196789 3.799923 3.600862 2.676977 4.137950 15 H 1.085915 2.356317 3.022543 2.958279 4.713454 16 H 1.084010 2.603593 2.352827 3.911149 4.457094 11 12 13 14 15 11 H 0.000000 12 H 5.299142 0.000000 13 H 5.647808 1.824971 0.000000 14 H 4.016885 2.401085 3.037552 0.000000 15 H 5.019537 4.142158 3.626877 2.456453 0.000000 16 H 5.350758 3.732357 2.505393 3.063472 1.749060 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): 5.7745013 2.2136891 1.8085521 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 219.1894290226 Hartrees. 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000045 -0.000080 -0.000054 Rot= 1.000000 -0.000042 0.000112 -0.000021 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688075680 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4698879. 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= 4.39D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.07D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001585507 -0.001136165 -0.000884372 2 6 -0.000376823 0.001417723 0.001047604 3 6 0.001352073 0.000050101 0.000159806 4 6 -0.001209805 0.001023008 -0.000792992 5 6 -0.000291678 -0.000994800 0.000231438 6 6 0.002027073 -0.000203196 0.000311829 7 1 -0.000469595 -0.000126331 -0.000092743 8 1 -0.000004953 -0.000341043 -0.000304228 9 1 -0.000130203 0.000374949 0.000258501 10 1 0.000217126 -0.000246362 -0.000161356 11 1 0.000173581 0.000177301 0.000114935 12 1 -0.000272473 0.000025996 -0.000042327 13 1 0.000027774 0.000295397 -0.000153583 14 1 -0.000165586 -0.000287813 0.000113232 15 1 0.000308376 -0.000227305 0.000262093 16 1 0.000400621 0.000198541 -0.000067839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027073 RMS 0.000642676 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.013157119 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.03924 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429719 0.988453 0.718468 2 6 0 0.434244 0.025324 1.497906 3 6 0 -0.038111 -1.015637 2.150554 4 6 0 -0.298501 -0.935657 -2.202979 5 6 0 0.412485 -0.200242 -1.376214 6 6 0 -0.019717 1.119023 -0.781611 7 1 0 -0.381262 1.973057 1.175540 8 1 0 -1.458741 0.652792 0.770467 9 1 0 1.491559 0.229812 1.505958 10 1 0 -1.087536 -1.246153 2.160084 11 1 0 0.600228 -1.681200 2.699760 12 1 0 0.066292 -1.873097 -2.577761 13 1 0 -1.274030 -0.635123 -2.539383 14 1 0 1.381123 -0.549107 -1.066312 15 1 0 0.798263 1.828435 -0.864711 16 1 0 -0.858414 1.523671 -1.336565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510488 0.000000 3 C 2.494114 1.316308 0.000000 4 C 3.500611 3.893193 4.362047 0.000000 5 C 2.551470 2.883041 3.647739 1.315248 0.000000 6 C 1.560573 2.568746 3.626941 2.513906 1.510236 7 H 1.086604 2.136032 3.162388 4.458909 3.444520 8 H 1.083632 2.122799 2.589688 3.565209 2.972776 9 H 2.210652 1.076938 2.075220 4.280053 3.107453 10 H 2.739425 2.090682 1.074487 4.444695 3.981131 11 H 3.480424 2.093854 1.073349 5.039881 4.340743 12 H 4.393134 4.511148 4.806569 1.073465 2.088542 13 H 3.736637 4.433294 4.864955 1.074777 2.094377 14 H 2.971310 2.793164 3.546844 2.064599 1.075177 15 H 2.172548 2.994274 4.228485 3.260990 2.127437 16 H 2.166426 3.456911 4.391011 2.666922 2.142109 6 7 8 9 10 6 C 0.000000 7 H 2.165763 0.000000 8 H 2.167281 1.751613 0.000000 9 H 2.882294 2.579832 3.069874 0.000000 10 H 3.922737 3.439690 2.382188 3.042710 0.000000 11 H 4.510601 4.079235 3.661836 2.423139 1.824572 12 H 3.490893 5.392632 4.462787 4.809405 4.916458 13 H 2.782102 4.626045 3.556395 4.976080 4.742692 14 H 2.196831 3.806996 3.589310 2.689886 4.121867 15 H 1.085938 2.361106 3.024898 2.942163 4.707305 16 H 1.084033 2.596208 2.357628 3.908501 4.466652 11 12 13 14 15 11 H 0.000000 12 H 5.307932 0.000000 13 H 5.661778 1.824970 0.000000 14 H 4.009330 2.401293 3.037626 0.000000 15 H 5.006217 4.143870 3.628779 2.456232 0.000000 16 H 5.356375 3.732784 2.505973 3.063490 1.749315 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): 5.7868822 2.2111088 1.8083770 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 219.2044676133 Hartrees. 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000045 -0.000078 -0.000056 Rot= 1.000000 -0.000042 0.000111 -0.000022 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=4722913. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688304657 A.U. after 9 cycles NFock= 9 Conv=0.99D-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=4698845. 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= 4.39D-02 4.24D-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= 1.15D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 5.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001528241 -0.001117667 -0.000869048 2 6 -0.000393073 0.001408229 0.001057004 3 6 0.001334714 0.000059721 0.000169741 4 6 -0.001180706 0.001032112 -0.000814760 5 6 -0.000291580 -0.000990273 0.000213672 6 6 0.001976102 -0.000241960 0.000317325 7 1 -0.000453945 -0.000125783 -0.000096562 8 1 0.000000082 -0.000330199 -0.000294508 9 1 -0.000135994 0.000370805 0.000258961 10 1 0.000220211 -0.000242736 -0.000159638 11 1 0.000168689 0.000177397 0.000115100 12 1 -0.000269117 0.000029901 -0.000047351 13 1 0.000031382 0.000293343 -0.000152257 14 1 -0.000166358 -0.000283531 0.000109078 15 1 0.000295860 -0.000225905 0.000255785 16 1 0.000391974 0.000186545 -0.000062542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976102 RMS 0.000633534 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 = 0.000000029 at pt 16 Maximum DWI gradient std dev = 0.013242048 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.17028 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434661 0.984633 0.715522 2 6 0 0.432838 0.030062 1.501452 3 6 0 -0.033598 -1.015404 2.151138 4 6 0 -0.302400 -0.932193 -2.205762 5 6 0 0.411466 -0.203512 -1.375501 6 6 0 -0.013154 1.117994 -0.780477 7 1 0 -0.399020 1.969852 1.172537 8 1 0 -1.460852 0.639182 0.758864 9 1 0 1.488065 0.244915 1.516392 10 1 0 -1.080739 -1.256242 2.153725 11 1 0 0.607611 -1.674516 2.704773 12 1 0 0.055908 -1.872371 -2.579937 13 1 0 -1.273952 -0.623043 -2.545884 14 1 0 1.375713 -0.560807 -1.061607 15 1 0 0.811477 1.820681 -0.854817 16 1 0 -0.844461 1.531675 -1.339913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510446 0.000000 3 C 2.494392 1.316303 0.000000 4 C 3.496514 3.899992 4.365976 0.000000 5 C 2.549509 2.886498 3.646153 1.315261 0.000000 6 C 1.559957 2.567042 3.625765 2.513635 1.510210 7 H 1.086641 2.136108 3.162743 4.454671 3.445707 8 H 1.083643 2.123329 2.590972 3.549681 2.961625 9 H 2.210305 1.076981 2.075274 4.294854 3.118204 10 H 2.739957 2.090683 1.074483 4.440264 3.973708 11 H 3.480592 2.093828 1.073354 5.049011 4.341769 12 H 4.388984 4.518746 4.808895 1.073465 2.088583 13 H 3.731729 4.440789 4.873852 1.074789 2.094382 14 H 2.970526 2.794175 3.537591 2.064722 1.075156 15 H 2.172049 2.983569 4.218209 3.262527 2.128022 16 H 2.166104 3.458279 4.396880 2.667240 2.142311 6 7 8 9 10 6 C 0.000000 7 H 2.165368 0.000000 8 H 2.166717 1.751940 0.000000 9 H 2.879503 2.579677 3.070082 0.000000 10 H 3.922535 3.440225 2.383853 3.042765 0.000000 11 H 4.508928 4.079518 3.663100 2.423152 1.824591 12 H 3.490717 5.389870 4.444778 4.828446 4.907050 13 H 2.781633 4.616846 3.542528 4.988404 4.746009 14 H 2.196897 3.813831 3.577735 2.703311 4.105624 15 H 1.085961 2.365949 3.027108 2.926335 4.700985 16 H 1.084054 2.588981 2.362488 3.905754 4.475916 11 12 13 14 15 11 H 0.000000 12 H 5.317112 0.000000 13 H 5.675850 1.824968 0.000000 14 H 4.001993 2.401544 3.037709 0.000000 15 H 4.992859 4.145547 3.630497 2.456137 0.000000 16 H 5.361685 3.733076 2.506320 3.063513 1.749564 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): 5.7997694 2.2083842 1.8081223 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 219.2183321945 Hartrees. 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000046 -0.000076 -0.000057 Rot= 1.000000 -0.000042 0.000110 -0.000022 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688529548 A.U. after 9 cycles NFock= 9 Conv=0.98D-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=4698813. 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= 4.39D-02 4.24D-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= 1.15D-03 8.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.14D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001466926 -0.001094674 -0.000849150 2 6 -0.000407026 0.001394680 0.001064025 3 6 0.001313633 0.000069028 0.000179052 4 6 -0.001147352 0.001037590 -0.000835909 5 6 -0.000291989 -0.000984162 0.000195559 6 6 0.001918972 -0.000279349 0.000320918 7 1 -0.000437052 -0.000124622 -0.000099787 8 1 0.000004843 -0.000318455 -0.000283681 9 1 -0.000141448 0.000365446 0.000258719 10 1 0.000222815 -0.000238228 -0.000157469 11 1 0.000163221 0.000176855 0.000114849 12 1 -0.000264772 0.000033686 -0.000052362 13 1 0.000035093 0.000290358 -0.000150785 14 1 -0.000166882 -0.000278558 0.000104722 15 1 0.000282767 -0.000223868 0.000248515 16 1 0.000382102 0.000174270 -0.000057218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918972 RMS 0.000622751 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 = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.013370263 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.30131 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439495 0.980822 0.712591 2 6 0 0.431357 0.034847 1.505091 3 6 0 -0.029066 -1.015135 2.151765 4 6 0 -0.306260 -0.928644 -2.208676 5 6 0 0.410424 -0.206826 -1.374833 6 6 0 -0.006661 1.116822 -0.779313 7 1 0 -0.416466 1.966586 1.169324 8 1 0 -1.462745 0.625790 0.747452 9 1 0 1.484327 0.260126 1.527035 10 1 0 -1.073751 -1.266375 2.147316 11 1 0 0.614930 -1.667724 2.709884 12 1 0 0.045499 -1.871485 -2.582363 13 1 0 -1.273731 -0.610835 -2.552472 14 1 0 1.370177 -0.572549 -1.056973 15 1 0 0.824388 1.812809 -0.845003 16 1 0 -0.830585 1.539336 -1.343093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510400 0.000000 3 C 2.494698 1.316297 0.000000 4 C 3.492508 3.906975 4.370099 0.000000 5 C 2.547589 2.890123 3.644642 1.315275 0.000000 6 C 1.559365 2.565353 3.624495 2.513318 1.510181 7 H 1.086676 2.136155 3.163215 4.450324 3.446767 8 H 1.083652 2.123876 2.592328 3.534461 2.950611 9 H 2.209935 1.077023 2.075317 4.309862 3.129241 10 H 2.740549 2.090689 1.074480 4.435963 3.966227 11 H 3.480774 2.093794 1.073359 5.058365 4.342921 12 H 4.384928 4.526618 4.811534 1.073465 2.088633 13 H 3.726924 4.448376 4.882878 1.074801 2.094381 14 H 2.969719 2.795441 3.528423 2.064864 1.075135 15 H 2.171567 2.972973 4.207883 3.263975 2.128617 16 H 2.165809 3.459500 4.402476 2.667410 2.142473 6 7 8 9 10 6 C 0.000000 7 H 2.165000 0.000000 8 H 2.166173 1.752258 0.000000 9 H 2.876841 2.579336 3.070292 0.000000 10 H 3.922176 3.441007 2.385629 3.042814 0.000000 11 H 4.507169 4.079867 3.664434 2.423137 1.824611 12 H 3.490514 5.386961 4.427059 4.847798 4.897830 13 H 2.781071 4.607577 3.529089 5.000783 4.749498 14 H 2.196987 3.820432 3.566148 2.717255 4.089211 15 H 1.085982 2.370840 3.029176 2.910826 4.694495 16 H 1.084074 2.581913 2.367397 3.902925 4.484875 11 12 13 14 15 11 H 0.000000 12 H 5.326692 0.000000 13 H 5.690030 1.824965 0.000000 14 H 3.994874 2.401837 3.037800 0.000000 15 H 4.979479 4.147181 3.632025 2.456166 0.000000 16 H 5.366691 3.733231 2.506434 3.063540 1.749805 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): 5.8131763 2.2055075 1.8077788 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 219.2308364028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000047 -0.000074 -0.000059 Rot= 1.000000 -0.000042 0.000108 -0.000023 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688749788 A.U. after 9 cycles NFock= 9 Conv=0.96D-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=4698813. 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= 4.39D-02 4.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.17D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402135 -0.001067473 -0.000824921 2 6 -0.000418536 0.001377210 0.001068558 3 6 0.001289065 0.000077989 0.000187640 4 6 -0.001110014 0.001039385 -0.000856343 5 6 -0.000293059 -0.000976518 0.000177278 6 6 0.001856235 -0.000315052 0.000322713 7 1 -0.000419052 -0.000122853 -0.000102390 8 1 0.000009279 -0.000305907 -0.000271857 9 1 -0.000146512 0.000358925 0.000257772 10 1 0.000224915 -0.000232872 -0.000154876 11 1 0.000157229 0.000175695 0.000114213 12 1 -0.000259479 0.000037325 -0.000057275 13 1 0.000038919 0.000286472 -0.000149199 14 1 -0.000167164 -0.000272951 0.000100239 15 1 0.000269226 -0.000221207 0.000240368 16 1 0.000371084 0.000161832 -0.000051921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856235 RMS 0.000610454 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 = 0.000000027 at pt 16 Maximum DWI gradient std dev = 0.013541694 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.43235 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444216 0.977026 0.709685 2 6 0 0.429802 0.039679 1.508829 3 6 0 -0.024516 -1.014829 2.152438 4 6 0 -0.310076 -0.925011 -2.211732 5 6 0 0.409353 -0.210187 -1.374212 6 6 0 -0.000244 1.115504 -0.778120 7 1 0 -0.433582 1.963273 1.165910 8 1 0 -1.464425 0.612627 0.736254 9 1 0 1.480343 0.275441 1.537892 10 1 0 -1.066567 -1.276546 2.140855 11 1 0 0.622179 -1.660827 2.715094 12 1 0 0.035078 -1.870435 -2.585051 13 1 0 -1.273355 -0.598499 -2.559164 14 1 0 1.364507 -0.584340 -1.052406 15 1 0 0.836997 1.804823 -0.835288 16 1 0 -0.816800 1.546652 -1.346104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510351 0.000000 3 C 2.495029 1.316291 0.000000 4 C 3.488612 3.914156 4.374424 0.000000 5 C 2.545719 2.893921 3.643206 1.315291 0.000000 6 C 1.558798 2.563684 3.623131 2.512954 1.510150 7 H 1.086710 2.136174 3.163805 4.445886 3.447708 8 H 1.083660 2.124438 2.593748 3.519584 2.939751 9 H 2.209543 1.077064 2.075347 4.325086 3.140574 10 H 2.741196 2.090699 1.074476 4.431802 3.958682 11 H 3.480968 2.093754 1.073364 5.067952 4.344200 12 H 4.380986 4.534776 4.814500 1.073464 2.088693 13 H 3.722247 4.456072 4.892047 1.074814 2.094374 14 H 2.968889 2.796962 3.519336 2.065024 1.075113 15 H 2.171104 2.962503 4.197516 3.265328 2.129221 16 H 2.165539 3.460582 4.407799 2.667433 2.142597 6 7 8 9 10 6 C 0.000000 7 H 2.164659 0.000000 8 H 2.165650 1.752566 0.000000 9 H 2.874327 2.578809 3.070502 0.000000 10 H 3.921654 3.442037 2.387504 3.042857 0.000000 11 H 4.505327 4.080283 3.665831 2.423095 1.824632 12 H 3.490283 5.383927 4.409668 4.867467 4.888815 13 H 2.780420 4.598268 3.516122 5.013232 4.753177 14 H 2.197099 3.826797 3.554559 2.731718 4.072614 15 H 1.086002 2.375767 3.031108 2.895666 4.687837 16 H 1.084093 2.575004 2.372348 3.900035 4.493519 11 12 13 14 15 11 H 0.000000 12 H 5.336680 0.000000 13 H 5.704331 1.824962 0.000000 14 H 3.987973 2.402171 3.037900 0.000000 15 H 4.966094 4.148767 3.633358 2.456319 0.000000 16 H 5.371397 3.733252 2.506318 3.063573 1.750037 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): 5.8271172 2.2024711 1.8073371 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 219.2417934795 Hartrees. 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000047 -0.000071 -0.000061 Rot= 1.000000 -0.000042 0.000107 -0.000023 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688964863 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4698813. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.26D-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= 1.15D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334447 -0.001036318 -0.000796622 2 6 -0.000427470 0.001356000 0.001070539 3 6 0.001261251 0.000086555 0.000195426 4 6 -0.001068953 0.001037502 -0.000875925 5 6 -0.000294908 -0.000967415 0.000159066 6 6 0.001788463 -0.000348774 0.000322761 7 1 -0.000400119 -0.000120491 -0.000104348 8 1 0.000013339 -0.000292682 -0.000259157 9 1 -0.000151142 0.000351286 0.000256110 10 1 0.000226494 -0.000226697 -0.000151870 11 1 0.000150770 0.000173916 0.000113182 12 1 -0.000253276 0.000040772 -0.000062052 13 1 0.000042845 0.000281720 -0.000147535 14 1 -0.000167242 -0.000266763 0.000095682 15 1 0.000255366 -0.000217955 0.000231433 16 1 0.000359029 0.000149345 -0.000046689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788463 RMS 0.000596773 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 = 0.000000026 at pt 16 Maximum DWI gradient std dev = 0.013758301 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.56339 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448820 0.973251 0.706812 2 6 0 0.428176 0.044557 1.512668 3 6 0 -0.019949 -1.014484 2.153156 4 6 0 -0.313842 -0.921297 -2.214941 5 6 0 0.408248 -0.213601 -1.373638 6 6 0 0.006091 1.114037 -0.776901 7 1 0 -0.450351 1.959927 1.162304 8 1 0 -1.465902 0.599705 0.725292 9 1 0 1.476112 0.290853 1.548969 10 1 0 -1.059184 -1.286747 2.134343 11 1 0 0.629351 -1.653831 2.720402 12 1 0 0.024659 -1.869220 -2.588013 13 1 0 -1.272813 -0.586038 -2.565978 14 1 0 1.358692 -0.596183 -1.047899 15 1 0 0.849301 1.796721 -0.825686 16 1 0 -0.803123 1.553618 -1.348948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.495382 1.316285 0.000000 4 C 3.484849 3.921547 4.378964 0.000000 5 C 2.543905 2.897897 3.641845 1.315309 0.000000 6 C 1.558258 2.562044 3.621672 2.512549 1.510115 7 H 1.086741 2.136166 3.164514 4.441382 3.448539 8 H 1.083666 2.125013 2.595222 3.505090 2.929062 9 H 2.209131 1.077103 2.075366 4.340537 3.152212 10 H 2.741894 2.090715 1.074473 4.427794 3.951067 11 H 3.481172 2.093708 1.073370 5.077778 4.345608 12 H 4.377179 4.543232 4.817805 1.073463 2.088761 13 H 3.717728 4.463896 4.901374 1.074827 2.094362 14 H 2.968036 2.798734 3.510324 2.065201 1.075091 15 H 2.170662 2.952173 4.187119 3.266581 2.129830 16 H 2.165295 3.461533 4.412849 2.667311 2.142683 6 7 8 9 10 6 C 0.000000 7 H 2.164344 0.000000 8 H 2.165151 1.752863 0.000000 9 H 2.871979 2.578095 3.070713 0.000000 10 H 3.920958 3.443317 2.389466 3.042895 0.000000 11 H 4.503406 4.080768 3.667284 2.423026 1.824655 12 H 3.490028 5.380788 4.392647 4.887459 4.880024 13 H 2.779685 4.588951 3.503673 5.025766 4.757063 14 H 2.197231 3.832928 3.542976 2.746697 4.055819 15 H 1.086021 2.380722 3.032910 2.880888 4.681011 16 H 1.084111 2.568253 2.377330 3.897103 4.501840 11 12 13 14 15 11 H 0.000000 12 H 5.347085 0.000000 13 H 5.718761 1.824959 0.000000 14 H 3.981287 2.402545 3.038007 0.000000 15 H 4.952719 4.150296 3.634491 2.456593 0.000000 16 H 5.375809 3.733139 2.505973 3.063612 1.750260 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): 5.8416067 2.1992673 1.8067875 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 219.2510143689 Hartrees. 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000048 -0.000068 -0.000063 Rot= 1.000000 -0.000042 0.000106 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689174308 A.U. after 9 cycles NFock= 9 Conv=0.92D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.26D-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= 1.15D-03 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 4.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-12 2.21D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264467 -0.001001513 -0.000764567 2 6 -0.000433737 0.001331236 0.001069884 3 6 0.001230463 0.000094691 0.000202342 4 6 -0.001024460 0.001031987 -0.000894510 5 6 -0.000297633 -0.000956918 0.000141149 6 6 0.001716261 -0.000380244 0.000321154 7 1 -0.000380423 -0.000117560 -0.000105648 8 1 0.000016983 -0.000278898 -0.000245710 9 1 -0.000155288 0.000342584 0.000253724 10 1 0.000227531 -0.000219741 -0.000148462 11 1 0.000143910 0.000171526 0.000111760 12 1 -0.000246213 0.000043991 -0.000066645 13 1 0.000046864 0.000276144 -0.000145827 14 1 -0.000167147 -0.000260052 0.000091109 15 1 0.000241308 -0.000214150 0.000221810 16 1 0.000346050 0.000136919 -0.000041561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716261 RMS 0.000581849 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 = 0.000000024 at pt 16 Maximum DWI gradient std dev = 0.014021787 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.69443 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453303 0.969504 0.703981 2 6 0 0.426481 0.049482 1.516613 3 6 0 -0.015363 -1.014099 2.153920 4 6 0 -0.317549 -0.917502 -2.218314 5 6 0 0.407100 -0.217072 -1.373110 6 6 0 0.012335 1.112419 -0.775656 7 1 0 -0.466754 1.956562 1.158517 8 1 0 -1.467181 0.587036 0.714590 9 1 0 1.471632 0.306355 1.560269 10 1 0 -1.051600 -1.296968 2.127780 11 1 0 0.636439 -1.646739 2.725807 12 1 0 0.014258 -1.867836 -2.591263 13 1 0 -1.272093 -0.573453 -2.572935 14 1 0 1.352721 -0.608086 -1.043446 15 1 0 0.861301 1.788506 -0.816216 16 1 0 -0.789572 1.560233 -1.351625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510242 0.000000 3 C 2.495755 1.316279 0.000000 4 C 3.481240 3.929163 4.383729 0.000000 5 C 2.542157 2.902055 3.640559 1.315328 0.000000 6 C 1.557745 2.560439 3.620119 2.512104 1.510079 7 H 1.086770 2.136131 3.165345 4.436834 3.449267 8 H 1.083671 2.125597 2.596744 3.491019 2.918563 9 H 2.208703 1.077139 2.075373 4.356224 3.164161 10 H 2.742637 2.090736 1.074470 4.423953 3.943375 11 H 3.481386 2.093657 1.073375 5.087849 4.347144 12 H 4.373527 4.551997 4.821463 1.073462 2.088837 13 H 3.713397 4.471869 4.910876 1.074840 2.094344 14 H 2.967156 2.800753 3.501379 2.065395 1.075067 15 H 2.170241 2.942000 4.176702 3.267728 2.130440 16 H 2.165076 3.462362 4.417628 2.667045 2.142732 6 7 8 9 10 6 C 0.000000 7 H 2.164054 0.000000 8 H 2.164678 1.753148 0.000000 9 H 2.869814 2.577194 3.070924 0.000000 10 H 3.920082 3.444848 2.391503 3.042928 0.000000 11 H 4.501411 4.081325 3.668782 2.422933 1.824678 12 H 3.489750 5.377568 4.376039 4.907776 4.871479 13 H 2.778873 4.579660 3.491793 5.038399 4.761178 14 H 2.197381 3.838821 3.531410 2.762187 4.038811 15 H 1.086039 2.385695 3.034588 2.866524 4.674019 16 H 1.084128 2.561660 2.382333 3.894147 4.509825 11 12 13 14 15 11 H 0.000000 12 H 5.357912 0.000000 13 H 5.733333 1.824955 0.000000 14 H 3.974812 2.402955 3.038122 0.000000 15 H 4.939372 4.151760 3.635421 2.456986 0.000000 16 H 5.379929 3.732895 2.505403 3.063659 1.750472 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): 5.8566597 2.1958889 1.8061202 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 219.2583105591 Hartrees. 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= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000049 -0.000065 -0.000065 Rot= 1.000000 -0.000042 0.000105 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689377714 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 4.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.21D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192809 -0.000963399 -0.000729116 2 6 -0.000437280 0.001303118 0.001066503 3 6 0.001196989 0.000102371 0.000208335 4 6 -0.000976856 0.001022930 -0.000911937 5 6 -0.000301305 -0.000945094 0.000123756 6 6 0.001640256 -0.000409218 0.000317999 7 1 -0.000360138 -0.000114094 -0.000106286 8 1 0.000020180 -0.000264677 -0.000231651 9 1 -0.000158903 0.000332878 0.000250603 10 1 0.000228008 -0.000212048 -0.000144663 11 1 0.000136721 0.000168541 0.000109954 12 1 -0.000238350 0.000046947 -0.000071003 13 1 0.000050968 0.000269796 -0.000144099 14 1 -0.000166916 -0.000252878 0.000086576 15 1 0.000227169 -0.000209829 0.000211602 16 1 0.000332266 0.000124657 -0.000036574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640256 RMS 0.000565829 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 = 0.000000023 at pt 16 Maximum DWI gradient std dev = 0.014334054 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.82546 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457660 0.965791 0.701203 2 6 0 0.424721 0.054453 1.520667 3 6 0 -0.010761 -1.013673 2.154732 4 6 0 -0.321189 -0.913628 -2.221864 5 6 0 0.405901 -0.220606 -1.372628 6 6 0 0.018483 1.110648 -0.774388 7 1 0 -0.482773 1.953193 1.154558 8 1 0 -1.468272 0.574634 0.704172 9 1 0 1.466903 0.321937 1.571794 10 1 0 -1.043812 -1.307197 2.121168 11 1 0 0.643436 -1.639561 2.731306 12 1 0 0.003892 -1.866282 -2.594811 13 1 0 -1.271180 -0.560748 -2.580058 14 1 0 1.346581 -0.620053 -1.039039 15 1 0 0.872993 1.780179 -0.806893 16 1 0 -0.776165 1.566495 -1.354136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.496145 1.316273 0.000000 4 C 3.477809 3.937016 4.388732 0.000000 5 C 2.540481 2.906401 3.639345 1.315349 0.000000 6 C 1.557262 2.558878 3.618472 2.511624 1.510040 7 H 1.086796 2.136071 3.166297 4.432268 3.449900 8 H 1.083674 2.126188 2.598303 3.477414 2.908269 9 H 2.208261 1.077174 2.075370 4.372155 3.176429 10 H 2.743419 2.090761 1.074466 4.420294 3.935601 11 H 3.481607 2.093601 1.073381 5.098173 4.348808 12 H 4.370054 4.561082 4.825486 1.073460 2.088922 13 H 3.709286 4.480010 4.920572 1.074853 2.094322 14 H 2.966248 2.803012 3.492490 2.065604 1.075044 15 H 2.169843 2.931999 4.166276 3.268763 2.131049 16 H 2.164881 3.463076 4.422134 2.666640 2.142744 6 7 8 9 10 6 C 0.000000 7 H 2.163787 0.000000 8 H 2.164230 1.753420 0.000000 9 H 2.867849 2.576105 3.071135 0.000000 10 H 3.919016 3.446628 2.393602 3.042955 0.000000 11 H 4.499345 4.081956 3.670319 2.422816 1.824703 12 H 3.489451 5.374291 4.359888 4.928418 4.863200 13 H 2.777992 4.570432 3.480532 5.051149 4.765543 14 H 2.197547 3.844477 3.519866 2.778178 4.021573 15 H 1.086055 2.390676 3.036145 2.852605 4.666859 16 H 1.084145 2.555223 2.387349 3.891189 4.517464 11 12 13 14 15 11 H 0.000000 12 H 5.369165 0.000000 13 H 5.748058 1.824951 0.000000 14 H 3.968540 2.403399 3.038245 0.000000 15 H 4.926071 4.153151 3.636142 2.457497 0.000000 16 H 5.383763 3.732523 2.504613 3.063712 1.750674 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): 5.8722919 2.1923288 1.8053253 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 219.2634966766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000050 -0.000061 -0.000067 Rot= 1.000000 -0.000042 0.000104 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689574729 A.U. after 9 cycles NFock= 9 Conv=0.86D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 8.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 2.22D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001120092 -0.000922353 -0.000690676 2 6 -0.000438082 0.001271853 0.001060303 3 6 0.001161137 0.000109576 0.000213377 4 6 -0.000926482 0.001010469 -0.000928026 5 6 -0.000305964 -0.000932009 0.000107115 6 6 0.001561098 -0.000435480 0.000313416 7 1 -0.000339437 -0.000110132 -0.000106264 8 1 0.000022903 -0.000250141 -0.000217119 9 1 -0.000161941 0.000322238 0.000246741 10 1 0.000227905 -0.000203670 -0.000140481 11 1 0.000129279 0.000164982 0.000107774 12 1 -0.000229756 0.000049609 -0.000075079 13 1 0.000055156 0.000262736 -0.000142374 14 1 -0.000166585 -0.000245298 0.000082137 15 1 0.000213060 -0.000205035 0.000200920 16 1 0.000317803 0.000112653 -0.000031763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561098 RMS 0.000548865 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 = 0.000000022 at pt 24 Maximum DWI gradient std dev = 0.014704822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.95650 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461885 0.962119 0.698487 2 6 0 0.422900 0.059467 1.524831 3 6 0 -0.006143 -1.013204 2.155592 4 6 0 -0.324754 -0.909677 -2.225602 5 6 0 0.404642 -0.224206 -1.372190 6 6 0 0.024524 1.108722 -0.773100 7 1 0 -0.498389 1.949836 1.150441 8 1 0 -1.469183 0.562513 0.694063 9 1 0 1.461927 0.337587 1.583543 10 1 0 -1.035820 -1.317420 2.114510 11 1 0 0.650335 -1.632303 2.736896 12 1 0 -0.006420 -1.864559 -2.598668 13 1 0 -1.270057 -0.547926 -2.587370 14 1 0 1.340256 -0.632092 -1.034665 15 1 0 0.884379 1.771740 -0.797736 16 1 0 -0.762921 1.572403 -1.356482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510123 0.000000 3 C 2.496549 1.316268 0.000000 4 C 3.474582 3.945120 4.393983 0.000000 5 C 2.538886 2.910934 3.638201 1.315371 0.000000 6 C 1.556809 2.557367 3.616731 2.511113 1.509998 7 H 1.086821 2.135986 3.167371 4.427711 3.450448 8 H 1.083675 2.126784 2.599892 3.464319 2.898198 9 H 2.207808 1.077206 2.075356 4.388335 3.189016 10 H 2.744234 2.090790 1.074463 4.416836 3.927738 11 H 3.481834 2.093541 1.073387 5.108755 4.350597 12 H 4.366782 4.570496 4.829885 1.073459 2.089013 13 H 3.705433 4.488344 4.930481 1.074866 2.094296 14 H 2.965306 2.805498 3.483644 2.065827 1.075020 15 H 2.169469 2.922184 4.155850 3.269679 2.131653 16 H 2.164709 3.463684 4.426368 2.666098 2.142720 6 7 8 9 10 6 C 0.000000 7 H 2.163543 0.000000 8 H 2.163809 1.753677 0.000000 9 H 2.866102 2.574832 3.071346 0.000000 10 H 3.917752 3.448655 2.395750 3.042978 0.000000 11 H 4.497213 4.082661 3.671885 2.422679 1.824729 12 H 3.489133 5.370983 4.344241 4.949381 4.855210 13 H 2.777049 4.561306 3.469946 5.064028 4.770184 14 H 2.197726 3.849891 3.508352 2.794655 4.004088 15 H 1.086071 2.395654 3.037589 2.839163 4.659533 16 H 1.084160 2.548940 2.392366 3.888246 4.524746 11 12 13 14 15 11 H 0.000000 12 H 5.380847 0.000000 13 H 5.762949 1.824946 0.000000 14 H 3.962460 2.403875 3.038373 0.000000 15 H 4.912831 4.154461 3.636652 2.458123 0.000000 16 H 5.387315 3.732026 2.503611 3.063774 1.750865 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): 5.8885190 2.1885806 1.8043929 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 219.2663935810 Hartrees. 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000051 -0.000057 -0.000069 Rot= 1.000000 -0.000042 0.000104 -0.000022 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689765055 A.U. after 9 cycles NFock= 9 Conv=0.84D-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=4698895. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 4.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.22D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001046939 -0.000878781 -0.000649695 2 6 -0.000436163 0.001237655 0.001051187 3 6 0.001123228 0.000116295 0.000217461 4 6 -0.000873701 0.000994789 -0.000942583 5 6 -0.000311618 -0.000917726 0.000091440 6 6 0.001479448 -0.000458843 0.000307535 7 1 -0.000318495 -0.000105721 -0.000105594 8 1 0.000025135 -0.000235409 -0.000202258 9 1 -0.000164358 0.000310737 0.000242129 10 1 0.000227200 -0.000194665 -0.000135924 11 1 0.000121663 0.000160879 0.000105237 12 1 -0.000220509 0.000051950 -0.000078827 13 1 0.000059425 0.000255030 -0.000140667 14 1 -0.000166193 -0.000237373 0.000077841 15 1 0.000199084 -0.000199814 0.000189876 16 1 0.000302792 0.000100996 -0.000027159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479448 RMS 0.000531110 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.015120524 at pt 71 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.08753 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465976 0.958497 0.695844 2 6 0 0.421022 0.064525 1.529108 3 6 0 -0.001508 -1.012691 2.156501 4 6 0 -0.328233 -0.905651 -2.229541 5 6 0 0.403313 -0.227878 -1.371795 6 6 0 0.030451 1.106638 -0.771792 7 1 0 -0.513582 1.946505 1.146178 8 1 0 -1.469923 0.550688 0.684288 9 1 0 1.456706 0.353292 1.595511 10 1 0 -1.027623 -1.327621 2.107812 11 1 0 0.657129 -1.624973 2.742574 12 1 0 -0.016658 -1.862664 -2.602845 13 1 0 -1.268707 -0.534991 -2.594898 14 1 0 1.333730 -0.644208 -1.030314 15 1 0 0.895456 1.763191 -0.788761 16 1 0 -0.749857 1.577954 -1.358662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510060 0.000000 3 C 2.496964 1.316263 0.000000 4 C 3.471584 3.953487 4.399496 0.000000 5 C 2.537377 2.915656 3.637126 1.315395 0.000000 6 C 1.556387 2.555912 3.614897 2.510576 1.509955 7 H 1.086843 2.135877 3.168567 4.423191 3.450917 8 H 1.083675 2.127381 2.601501 3.451779 2.888366 9 H 2.207347 1.077236 2.075334 4.404766 3.201922 10 H 2.745075 2.090824 1.074460 4.413596 3.919781 11 H 3.482066 2.093478 1.073394 5.119598 4.352509 12 H 4.363735 4.580246 4.834672 1.073457 2.089111 13 H 3.701873 4.496891 4.940625 1.074879 2.094266 14 H 2.964326 2.808198 3.474828 2.066064 1.074996 15 H 2.169120 2.912571 4.145435 3.270470 2.132249 16 H 2.164558 3.464194 4.430331 2.665425 2.142662 6 7 8 9 10 6 C 0.000000 7 H 2.163321 0.000000 8 H 2.163417 1.753920 0.000000 9 H 2.864587 2.573376 3.071555 0.000000 10 H 3.916282 3.450925 2.397936 3.042995 0.000000 11 H 4.495019 4.083443 3.673472 2.422522 1.824755 12 H 3.488801 5.367670 4.329144 4.970660 4.847536 13 H 2.776054 4.552327 3.460094 5.077052 4.775130 14 H 2.197916 3.855058 3.496871 2.811599 3.986336 15 H 1.086085 2.400621 3.038923 2.826229 4.652042 16 H 1.084175 2.542809 2.397376 3.885338 4.531662 11 12 13 14 15 11 H 0.000000 12 H 5.392957 0.000000 13 H 5.778019 1.824940 0.000000 14 H 3.956560 2.404379 3.038508 0.000000 15 H 4.899672 4.155680 3.636945 2.458862 0.000000 16 H 5.390592 3.731411 2.502403 3.063846 1.751043 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): 5.9053573 2.1846384 1.8033133 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 219.2668319224 Hartrees. 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000052 -0.000053 -0.000072 Rot= 1.000000 -0.000042 0.000103 -0.000021 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689948452 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.21D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000973964 -0.000833121 -0.000606652 2 6 -0.000431578 0.001200745 0.001039063 3 6 0.001083594 0.000122526 0.000220605 4 6 -0.000818896 0.000976116 -0.000955401 5 6 -0.000318241 -0.000902313 0.000076933 6 6 0.001395977 -0.000479154 0.000300497 7 1 -0.000297482 -0.000100915 -0.000104295 8 1 0.000026867 -0.000220600 -0.000187215 9 1 -0.000166108 0.000298459 0.000236765 10 1 0.000225874 -0.000185102 -0.000130998 11 1 0.000113957 0.000156266 0.000102361 12 1 -0.000210697 0.000053949 -0.000082204 13 1 0.000063774 0.000246750 -0.000138984 14 1 -0.000165779 -0.000229160 0.000073733 15 1 0.000185334 -0.000194212 0.000178583 16 1 0.000287367 0.000089764 -0.000022791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395977 RMS 0.000512721 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 = 0.000000020 at pt 24 Maximum DWI gradient std dev = 0.015590875 at pt 71 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.21857 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469927 0.954932 0.693285 2 6 0 0.419092 0.069622 1.533497 3 6 0 0.003141 -1.012133 2.157459 4 6 0 -0.331615 -0.901552 -2.233693 5 6 0 0.401904 -0.231626 -1.371441 6 6 0 0.036255 1.104397 -0.770466 7 1 0 -0.528332 1.943218 1.141783 8 1 0 -1.470504 0.539174 0.674871 9 1 0 1.451247 0.369035 1.607691 10 1 0 -1.019224 -1.337784 2.101082 11 1 0 0.663811 -1.617583 2.748332 12 1 0 -0.026800 -1.860601 -2.607350 13 1 0 -1.267108 -0.521945 -2.602671 14 1 0 1.326983 -0.656410 -1.025968 15 1 0 0.906223 1.754533 -0.779986 16 1 0 -0.736994 1.583149 -1.360677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509995 0.000000 3 C 2.497388 1.316259 0.000000 4 C 3.468842 3.962128 4.405282 0.000000 5 C 2.535962 2.920567 3.636116 1.315420 0.000000 6 C 1.555998 2.554520 3.612969 2.510018 1.509909 7 H 1.086862 2.135746 3.169883 4.418738 3.451315 8 H 1.083673 2.127978 2.603123 3.439841 2.878791 9 H 2.206881 1.077263 2.075303 4.421450 3.215142 10 H 2.745937 2.090860 1.074456 4.410598 3.911726 11 H 3.482301 2.093412 1.073400 5.130707 4.354538 12 H 4.360938 4.590337 4.839856 1.073455 2.089215 13 H 3.698647 4.505675 4.951026 1.074892 2.094234 14 H 2.963299 2.811094 3.466022 2.066311 1.074972 15 H 2.168796 2.903175 4.135043 3.271130 2.132834 16 H 2.164427 3.464613 4.434024 2.664625 2.142571 6 7 8 9 10 6 C 0.000000 7 H 2.163117 0.000000 8 H 2.163053 1.754147 0.000000 9 H 2.863318 2.571741 3.071763 0.000000 10 H 3.914597 3.453433 2.400147 3.043007 0.000000 11 H 4.492766 4.084301 3.675071 2.422348 1.824782 12 H 3.488457 5.364380 4.314647 4.992241 4.840204 13 H 2.775017 4.543540 3.451033 5.090231 4.780411 14 H 2.198113 3.859975 3.485428 2.828982 3.968299 15 H 1.086099 2.405566 3.040154 2.813833 4.644386 16 H 1.084189 2.536828 2.402369 3.882484 4.538202 11 12 13 14 15 11 H 0.000000 12 H 5.405492 0.000000 13 H 5.793282 1.824934 0.000000 14 H 3.950822 2.404906 3.038648 0.000000 15 H 4.886610 4.156799 3.637018 2.459714 0.000000 16 H 5.393598 3.730681 2.500998 3.063928 1.751210 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): 5.9228234 2.1804973 1.8020772 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 219.2646561599 Hartrees. 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000053 -0.000048 -0.000074 Rot= 1.000000 -0.000042 0.000102 -0.000020 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690124738 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.31D-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 9.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 2.20D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901768 -0.000785835 -0.000562059 2 6 -0.000424420 0.001161350 0.001023847 3 6 0.001042571 0.000128276 0.000222853 4 6 -0.000762466 0.000954722 -0.000966263 5 6 -0.000325773 -0.000885834 0.000063771 6 6 0.001311355 -0.000496295 0.000292445 7 1 -0.000276566 -0.000095774 -0.000102395 8 1 0.000028099 -0.000205828 -0.000172134 9 1 -0.000167149 0.000285493 0.000230649 10 1 0.000223903 -0.000175055 -0.000125710 11 1 0.000106247 0.000151186 0.000099170 12 1 -0.000200415 0.000055588 -0.000085170 13 1 0.000068204 0.000237973 -0.000137324 14 1 -0.000165380 -0.000220714 0.000069848 15 1 0.000171894 -0.000188278 0.000167156 16 1 0.000271664 0.000079026 -0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311355 RMS 0.000493854 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.016117391 at pt 71 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 5.34960 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473735 0.951433 0.690821 2 6 0 0.417115 0.074756 1.537998 3 6 0 0.007804 -1.011526 2.158469 4 6 0 -0.334889 -0.897383 -2.238070 5 6 0 0.400402 -0.235455 -1.371123 6 6 0 0.041925 1.101997 -0.769125 7 1 0 -0.542621 1.939989 1.137272 8 1 0 -1.470936 0.527986 0.665838 9 1 0 1.445555 0.384797 1.620070 10 1 0 -1.010624 -1.347888 2.094330 11 1 0 0.670377 -1.610143 2.754166 12 1 0 -0.036824 -1.858369 -2.612192 13 1 0 -1.265239 -0.508792 -2.610720 14 1 0 1.319993 -0.668705 -1.021610 15 1 0 0.916679 1.745766 -0.771426 16 1 0 -0.724352 1.587988 -1.362530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509930 0.000000 3 C 2.497816 1.316256 0.000000 4 C 3.466382 3.971052 4.411352 0.000000 5 C 2.534646 2.925661 3.635167 1.315447 0.000000 6 C 1.555640 2.553196 3.610949 2.509444 1.509862 7 H 1.086879 2.135595 3.171317 4.414382 3.451650 8 H 1.083670 2.128572 2.604749 3.428551 2.869487 9 H 2.206413 1.077288 2.075264 4.438380 3.228667 10 H 2.746811 2.090900 1.074453 4.407865 3.903571 11 H 3.482537 2.093345 1.073406 5.142083 4.356680 12 H 4.358414 4.600773 4.845446 1.073454 2.089323 13 H 3.695795 4.514720 4.961708 1.074905 2.094200 14 H 2.962217 2.814163 3.457206 2.066569 1.074948 15 H 2.168497 2.894007 4.124682 3.271652 2.133405 16 H 2.164315 3.464950 4.437450 2.663705 2.142449 6 7 8 9 10 6 C 0.000000 7 H 2.162932 0.000000 8 H 2.162719 1.754357 0.000000 9 H 2.862308 2.569934 3.071967 0.000000 10 H 3.912694 3.456171 2.402370 3.043014 0.000000 11 H 4.490461 4.085235 3.676674 2.422160 1.824809 12 H 3.488103 5.361141 4.300796 5.014108 4.833243 13 H 2.773948 4.534991 3.442826 5.103575 4.786064 14 H 2.198316 3.864633 3.474023 2.846771 3.949957 15 H 1.086112 2.410478 3.041285 2.801999 4.636567 16 H 1.084203 2.530996 2.407336 3.879699 4.544359 11 12 13 14 15 11 H 0.000000 12 H 5.418446 0.000000 13 H 5.808750 1.824928 0.000000 14 H 3.945224 2.405453 3.038793 0.000000 15 H 4.873663 4.157809 3.636867 2.460676 0.000000 16 H 5.396341 3.729842 2.499404 3.064023 1.751365 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): 5.9409343 2.1761534 1.8006758 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 219.2597289677 Hartrees. 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000055 -0.000044 -0.000077 Rot= 1.000000 -0.000042 0.000102 -0.000019 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690293787 A.U. after 9 cycles NFock= 9 Conv=0.83D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.32D-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= 1.18D-03 9.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830928 -0.000737406 -0.000516447 2 6 -0.000414817 0.001119700 0.001005473 3 6 0.001000492 0.000133555 0.000224278 4 6 -0.000704827 0.000930909 -0.000974949 5 6 -0.000334122 -0.000868352 0.000052097 6 6 0.001226243 -0.000510187 0.000283528 7 1 -0.000255906 -0.000090362 -0.000099931 8 1 0.000028839 -0.000191204 -0.000157158 9 1 -0.000167437 0.000271935 0.000223791 10 1 0.000221267 -0.000164607 -0.000120068 11 1 0.000098615 0.000145688 0.000095694 12 1 -0.000189763 0.000056860 -0.000087691 13 1 0.000072719 0.000228777 -0.000135675 14 1 -0.000165034 -0.000212086 0.000066213 15 1 0.000158840 -0.000182062 0.000155708 16 1 0.000255816 0.000068842 -0.000014863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226243 RMS 0.000474658 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 = 0.000000018 at pt 24 Maximum DWI gradient std dev = 0.016701128 at pt 71 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 5.48064 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477396 0.948009 0.688461 2 6 0 0.415099 0.079922 1.542607 3 6 0 0.012479 -1.010869 2.159532 4 6 0 -0.338041 -0.893148 -2.242685 5 6 0 0.398795 -0.239369 -1.370836 6 6 0 0.047451 1.099438 -0.767769 7 1 0 -0.556428 1.936834 1.132663 8 1 0 -1.471231 0.517140 0.657212 9 1 0 1.439641 0.400553 1.632631 10 1 0 -1.001832 -1.357910 2.087572 11 1 0 0.676820 -1.602666 2.760067 12 1 0 -0.046706 -1.855971 -2.617377 13 1 0 -1.263073 -0.495536 -2.619075 14 1 0 1.312738 -0.681099 -1.017220 15 1 0 0.926822 1.736894 -0.763097 16 1 0 -0.711949 1.592472 -1.364221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509863 0.000000 3 C 2.498246 1.316254 0.000000 4 C 3.464231 3.980267 4.417719 0.000000 5 C 2.533433 2.930932 3.634275 1.315475 0.000000 6 C 1.555314 2.551944 3.608838 2.508861 1.509814 7 H 1.086893 2.135425 3.172865 4.410155 3.451929 8 H 1.083665 2.129160 2.606372 3.417957 2.860468 9 H 2.205946 1.077309 2.075218 4.455546 3.242480 10 H 2.747691 2.090942 1.074450 4.405423 3.895315 11 H 3.482773 2.093277 1.073412 5.153726 4.358926 12 H 4.356187 4.611552 4.851449 1.073452 2.089435 13 H 3.693360 4.524048 4.972694 1.074917 2.094165 14 H 2.961068 2.817379 3.448358 2.066834 1.074925 15 H 2.168223 2.885080 4.114363 3.272030 2.133958 16 H 2.164221 3.465212 4.440610 2.662670 2.142297 6 7 8 9 10 6 C 0.000000 7 H 2.162763 0.000000 8 H 2.162414 1.754551 0.000000 9 H 2.861565 2.567960 3.072167 0.000000 10 H 3.910567 3.459130 2.404596 3.043017 0.000000 11 H 4.488106 4.086246 3.678274 2.421961 1.824836 12 H 3.487744 5.357983 4.287640 5.036238 4.826684 13 H 2.772859 4.526733 3.435534 5.117093 4.792125 14 H 2.198520 3.869024 3.462655 2.864923 3.931290 15 H 1.086124 2.415349 3.042324 2.790752 4.628589 16 H 1.084216 2.525311 2.412268 3.877000 4.550128 11 12 13 14 15 11 H 0.000000 12 H 5.431809 0.000000 13 H 5.824439 1.824921 0.000000 14 H 3.939743 2.406016 3.038943 0.000000 15 H 4.860848 4.158701 3.636487 2.461747 0.000000 16 H 5.398827 3.728902 2.497634 3.064130 1.751507 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): 5.9597070 2.1716040 1.7991011 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 219.2519358619 Hartrees. 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000057 -0.000039 -0.000080 Rot= 1.000000 -0.000042 0.000101 -0.000017 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690455528 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.33D-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= 1.19D-03 9.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 4.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.17D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761984 -0.000688328 -0.000470359 2 6 -0.000402928 0.001076035 0.000983902 3 6 0.000957683 0.000138376 0.000224976 4 6 -0.000646400 0.000905013 -0.000981243 5 6 -0.000343164 -0.000849927 0.000042016 6 6 0.001141286 -0.000520788 0.000273895 7 1 -0.000235655 -0.000084747 -0.000096944 8 1 0.000029104 -0.000176834 -0.000142424 9 1 -0.000166929 0.000257893 0.000216204 10 1 0.000217945 -0.000153848 -0.000114082 11 1 0.000091145 0.000139829 0.000091963 12 1 -0.000178845 0.000057762 -0.000089739 13 1 0.000077321 0.000219242 -0.000134015 14 1 -0.000164770 -0.000203324 0.000062843 15 1 0.000146237 -0.000175615 0.000144346 16 1 0.000239956 0.000059260 -0.000011340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141286 RMS 0.000455281 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 = 0.000000017 at pt 23 Maximum DWI gradient std dev = 0.017342586 at pt 71 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 5.61167 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480908 0.944667 0.686218 2 6 0 0.413050 0.085114 1.547320 3 6 0 0.017166 -1.010160 2.160649 4 6 0 -0.341058 -0.888848 -2.247549 5 6 0 0.397070 -0.243371 -1.370577 6 6 0 0.052823 1.096722 -0.766401 7 1 0 -0.569735 1.933770 1.127972 8 1 0 -1.471401 0.506652 0.649016 9 1 0 1.433518 0.416279 1.645350 10 1 0 -0.992853 -1.367825 2.080826 11 1 0 0.683138 -1.595163 2.766025 12 1 0 -0.056420 -1.853412 -2.622907 13 1 0 -1.260583 -0.482180 -2.627770 14 1 0 1.305191 -0.693601 -1.012774 15 1 0 0.936652 1.727918 -0.755014 16 1 0 -0.699805 1.596603 -1.365752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509797 0.000000 3 C 2.498674 1.316253 0.000000 4 C 3.462416 3.989776 4.424393 0.000000 5 C 2.532328 2.936372 3.633435 1.315505 0.000000 6 C 1.555021 2.550768 3.606639 2.508273 1.509763 7 H 1.086905 2.135239 3.174523 4.406087 3.452159 8 H 1.083660 2.129742 2.607985 3.408105 2.851749 9 H 2.205483 1.077328 2.075166 4.472934 3.256559 10 H 2.748570 2.090987 1.074446 4.403304 3.886961 11 H 3.483007 2.093208 1.073418 5.165635 4.361267 12 H 4.354279 4.622670 4.857870 1.073451 2.089549 13 H 3.691382 4.533679 4.984011 1.074929 2.094130 14 H 2.959838 2.820708 3.439452 2.067106 1.074902 15 H 2.167974 2.876405 4.104098 3.272257 2.134490 16 H 2.164143 3.465405 4.443508 2.661529 2.142117 6 7 8 9 10 6 C 0.000000 7 H 2.162608 0.000000 8 H 2.162139 1.754727 0.000000 9 H 2.861095 2.565829 3.072361 0.000000 10 H 3.908214 3.462296 2.406814 3.043016 0.000000 11 H 4.485708 4.087331 3.679863 2.421752 1.824863 12 H 3.487383 5.354935 4.275225 5.058600 4.820561 13 H 2.771762 4.518814 3.429221 5.130786 4.798638 14 H 2.198723 3.873140 3.451321 2.883387 3.912281 15 H 1.086136 2.420168 3.043273 2.780111 4.620455 16 H 1.084228 2.519773 2.417156 3.874398 4.555504 11 12 13 14 15 11 H 0.000000 12 H 5.445570 0.000000 13 H 5.840360 1.824913 0.000000 14 H 3.934347 2.406591 3.039097 0.000000 15 H 4.848180 4.159464 3.635876 2.462927 0.000000 16 H 5.401063 3.727867 2.495697 3.064252 1.751638 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): 5.9791590 2.1668477 1.7973461 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 219.2411894719 Hartrees. 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000059 -0.000034 -0.000083 Rot= 1.000000 -0.000042 0.000101 -0.000015 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690609940 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.14D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695438 -0.000639097 -0.000424332 2 6 -0.000388936 0.001030601 0.000959131 3 6 0.000914453 0.000142759 0.000225067 4 6 -0.000587614 0.000877387 -0.000984935 5 6 -0.000352744 -0.000830619 0.000033584 6 6 0.001057105 -0.000528094 0.000263689 7 1 -0.000215954 -0.000079000 -0.000093485 8 1 0.000028920 -0.000162814 -0.000128061 9 1 -0.000165589 0.000243477 0.000207916 10 1 0.000213912 -0.000142874 -0.000107765 11 1 0.000083915 0.000133670 0.000088018 12 1 -0.000167766 0.000058297 -0.000091297 13 1 0.000082008 0.000209445 -0.000132311 14 1 -0.000164620 -0.000194466 0.000059737 15 1 0.000134136 -0.000168987 0.000133173 16 1 0.000224214 0.000050317 -0.000008130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057105 RMS 0.000435858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.018041799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 5.74271 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484268 0.941415 0.684101 2 6 0 0.410976 0.090326 1.552130 3 6 0 0.021863 -1.009396 2.161824 4 6 0 -0.343925 -0.884488 -2.252672 5 6 0 0.395214 -0.247466 -1.370338 6 6 0 0.058030 1.093850 -0.765021 7 1 0 -0.582524 1.930810 1.123219 8 1 0 -1.471461 0.496536 0.641272 9 1 0 1.427202 0.431945 1.658198 10 1 0 -0.983700 -1.377607 2.074115 11 1 0 0.689328 -1.587649 2.772031 12 1 0 -0.065943 -1.850696 -2.628785 13 1 0 -1.257740 -0.468727 -2.636838 14 1 0 1.297325 -0.706217 -1.008247 15 1 0 0.946167 1.718840 -0.747192 16 1 0 -0.687939 1.600386 -1.367125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509731 0.000000 3 C 2.499099 1.316254 0.000000 4 C 3.460961 3.999582 4.431385 0.000000 5 C 2.531332 2.941967 3.632643 1.315537 0.000000 6 C 1.554759 2.549671 3.604354 2.507687 1.509712 7 H 1.086914 2.135038 3.176286 4.402212 3.452345 8 H 1.083653 2.130314 2.609583 3.399040 2.843341 9 H 2.205027 1.077344 2.075110 4.490522 3.270876 10 H 2.749443 2.091032 1.074443 4.401540 3.878515 11 H 3.483237 2.093141 1.073424 5.177806 4.363692 12 H 4.352711 4.634120 4.864712 1.073449 2.089666 13 H 3.689904 4.543633 4.995683 1.074941 2.094095 14 H 2.958514 2.824115 3.430462 2.067383 1.074880 15 H 2.167748 2.867990 4.093896 3.272327 2.134998 16 H 2.164082 3.465537 4.446151 2.660288 2.141912 6 7 8 9 10 6 C 0.000000 7 H 2.162467 0.000000 8 H 2.161894 1.754886 0.000000 9 H 2.860899 2.563552 3.072549 0.000000 10 H 3.905636 3.465655 2.409016 3.043010 0.000000 11 H 4.483270 4.088488 3.681435 2.421537 1.824891 12 H 3.487024 5.352026 4.263596 5.081157 4.814910 13 H 2.770667 4.511289 3.423947 5.144653 4.805646 14 H 2.198921 3.876969 3.440014 2.902104 3.892915 15 H 1.086148 2.424926 3.044140 2.770089 4.612173 16 H 1.084240 2.514381 2.421993 3.871906 4.560487 11 12 13 14 15 11 H 0.000000 12 H 5.459710 0.000000 13 H 5.856527 1.824906 0.000000 14 H 3.929005 2.407172 3.039254 0.000000 15 H 4.835676 4.160090 3.635026 2.464216 0.000000 16 H 5.403058 3.726745 2.493606 3.064389 1.751757 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): 5.9993074 2.1618848 1.7954049 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 219.2274329187 Hartrees. 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000061 -0.000029 -0.000086 Rot= 1.000000 -0.000042 0.000100 -0.000013 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690757055 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698899. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 5.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631732 -0.000590211 -0.000378887 2 6 -0.000373045 0.000983653 0.000931203 3 6 0.000871094 0.000146725 0.000224692 4 6 -0.000528891 0.000848401 -0.000985834 5 6 -0.000362677 -0.000810485 0.000026796 6 6 0.000974285 -0.000532143 0.000253044 7 1 -0.000196932 -0.000073194 -0.000089609 8 1 0.000028320 -0.000149234 -0.000114188 9 1 -0.000163386 0.000228804 0.000198967 10 1 0.000209148 -0.000131791 -0.000101134 11 1 0.000076997 0.000127274 0.000083900 12 1 -0.000156634 0.000058474 -0.000092354 13 1 0.000086777 0.000199458 -0.000130524 14 1 -0.000164609 -0.000185545 0.000056880 15 1 0.000122576 -0.000162228 0.000122283 16 1 0.000208708 0.000042042 -0.000005238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985834 RMS 0.000416516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 23 Maximum DWI gradient std dev = 0.018798458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 5.87374 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487474 0.938263 0.682119 2 6 0 0.408886 0.095550 1.557028 3 6 0 0.026567 -1.008573 2.163058 4 6 0 -0.346627 -0.880069 -2.258062 5 6 0 0.393213 -0.251655 -1.370112 6 6 0 0.063061 1.090825 -0.763632 7 1 0 -0.594779 1.927968 1.118426 8 1 0 -1.471424 0.486806 0.634000 9 1 0 1.420714 0.447516 1.671139 10 1 0 -0.974386 -1.387225 2.067466 11 1 0 0.695389 -1.580138 2.778072 12 1 0 -0.075249 -1.847827 -2.635010 13 1 0 -1.254511 -0.455180 -2.646311 14 1 0 1.289108 -0.718955 -1.003612 15 1 0 0.955365 1.709664 -0.739643 16 1 0 -0.676370 1.603823 -1.368345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509667 0.000000 3 C 2.499517 1.316255 0.000000 4 C 3.459890 4.009681 4.438704 0.000000 5 C 2.530448 2.947702 3.631893 1.315569 0.000000 6 C 1.554529 2.548653 3.601988 2.507108 1.509659 7 H 1.086920 2.134824 3.178144 4.398560 3.452493 8 H 1.083645 2.130875 2.611159 3.390803 2.835253 9 H 2.204580 1.077356 2.075049 4.508281 3.285393 10 H 2.750302 2.091079 1.074440 4.400169 3.869986 11 H 3.483464 2.093074 1.073430 5.190235 4.366189 12 H 4.351502 4.645889 4.871978 1.073448 2.089782 13 H 3.688967 4.553927 5.007737 1.074952 2.094063 14 H 2.957077 2.827558 3.421358 2.067664 1.074858 15 H 2.167545 2.859843 4.083767 3.272232 2.135481 16 H 2.164036 3.465613 4.448543 2.658956 2.141683 6 7 8 9 10 6 C 0.000000 7 H 2.162338 0.000000 8 H 2.161680 1.755028 0.000000 9 H 2.860975 2.561140 3.072729 0.000000 10 H 3.902838 3.469190 2.411195 3.043001 0.000000 11 H 4.480797 4.089714 3.682985 2.421317 1.824917 12 H 3.486669 5.349283 4.252793 5.103864 4.809770 13 H 2.769587 4.504208 3.419771 5.158688 4.813198 14 H 2.199110 3.880500 3.428728 2.921005 3.873179 15 H 1.086160 2.429614 3.044927 2.760695 4.603751 16 H 1.084252 2.509135 2.426772 3.869531 4.565082 11 12 13 14 15 11 H 0.000000 12 H 5.474212 0.000000 13 H 5.872952 1.824897 0.000000 14 H 3.923681 2.407755 3.039414 0.000000 15 H 4.823350 4.160568 3.633936 2.465615 0.000000 16 H 5.404822 3.725543 2.491373 3.064544 1.751864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0201698 2.1567169 1.7932731 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 219.2106425010 Hartrees. 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000064 -0.000024 -0.000088 Rot= 1.000000 -0.000042 0.000100 -0.000010 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690896945 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.39D-02 4.37D-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= 1.22D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.08D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571243 -0.000542154 -0.000334519 2 6 -0.000355476 0.000935455 0.000900211 3 6 0.000827869 0.000150299 0.000224008 4 6 -0.000470655 0.000818422 -0.000983771 5 6 -0.000372759 -0.000789577 0.000021587 6 6 0.000893367 -0.000533014 0.000242089 7 1 -0.000178700 -0.000067398 -0.000085376 8 1 0.000027346 -0.000136174 -0.000100911 9 1 -0.000160296 0.000213997 0.000189410 10 1 0.000203636 -0.000120707 -0.000094215 11 1 0.000070455 0.000120710 0.000079659 12 1 -0.000145549 0.000058311 -0.000092909 13 1 0.000091623 0.000189348 -0.000128601 14 1 -0.000164752 -0.000176585 0.000054241 15 1 0.000111589 -0.000155383 0.000111760 16 1 0.000193547 0.000034450 -0.000002665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983771 RMS 0.000397369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.019612253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.00477 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490527 0.935216 0.680282 2 6 0 0.406791 0.100775 1.562002 3 6 0 0.031275 -1.007689 2.164357 4 6 0 -0.349147 -0.875596 -2.263729 5 6 0 0.391053 -0.255940 -1.369892 6 6 0 0.067905 1.087651 -0.762234 7 1 0 -0.606486 1.925257 1.113613 8 1 0 -1.471305 0.477477 0.627218 9 1 0 1.414077 0.462958 1.684130 10 1 0 -0.964930 -1.396647 2.060915 11 1 0 0.701321 -1.572643 2.784137 12 1 0 -0.084313 -1.844812 -2.641579 13 1 0 -1.250862 -0.441542 -2.656221 14 1 0 1.280511 -0.731820 -0.998841 15 1 0 0.964245 1.700394 -0.732377 16 1 0 -0.665115 1.606921 -1.369414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509604 0.000000 3 C 2.499927 1.316258 0.000000 4 C 3.459224 4.020069 4.446359 0.000000 5 C 2.529674 2.953556 3.631182 1.315603 0.000000 6 C 1.554328 2.547713 3.599545 2.506542 1.509605 7 H 1.086923 2.134600 3.180090 4.395160 3.452608 8 H 1.083636 2.131424 2.612711 3.383433 2.827495 9 H 2.204146 1.077366 2.074984 4.526177 3.300068 10 H 2.751144 2.091125 1.074437 4.399230 3.861391 11 H 3.483686 2.093010 1.073435 5.202913 4.368745 12 H 4.350670 4.657959 4.879668 1.073447 2.089898 13 H 3.688608 4.564573 5.020197 1.074962 2.094033 14 H 2.955511 2.830993 3.412113 2.067945 1.074839 15 H 2.167363 2.851966 4.073722 3.271966 2.135935 16 H 2.164006 3.465640 4.450694 2.657541 2.141434 6 7 8 9 10 6 C 0.000000 7 H 2.162219 0.000000 8 H 2.161495 1.755152 0.000000 9 H 2.861315 2.558610 3.072899 0.000000 10 H 3.899827 3.472881 2.413346 3.042987 0.000000 11 H 4.478296 4.091004 3.684508 2.421096 1.824944 12 H 3.486323 5.346733 4.242854 5.126669 4.805183 13 H 2.768531 4.497622 3.416748 5.172879 4.821344 14 H 2.199289 3.883720 3.417450 2.940012 3.853065 15 H 1.086173 2.434222 3.045641 2.751928 4.595200 16 H 1.084263 2.504036 2.431487 3.867276 4.569296 11 12 13 14 15 11 H 0.000000 12 H 5.489052 0.000000 13 H 5.889644 1.824889 0.000000 14 H 3.918338 2.408336 3.039576 0.000000 15 H 4.811214 4.160891 3.632598 2.467123 0.000000 16 H 5.406363 3.724271 2.489011 3.064718 1.751960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0417630 2.1513472 1.7909474 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 219.1908293333 Hartrees. 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000067 -0.000019 -0.000091 Rot= 1.000000 -0.000041 0.000100 -0.000006 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691029726 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.39D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.08D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514271 -0.000495387 -0.000291685 2 6 -0.000336464 0.000886281 0.000866315 3 6 0.000785006 0.000153495 0.000223183 4 6 -0.000413318 0.000787806 -0.000978612 5 6 -0.000382769 -0.000767940 0.000017822 6 6 0.000814839 -0.000530827 0.000230941 7 1 -0.000161353 -0.000061680 -0.000080850 8 1 0.000026045 -0.000123701 -0.000088320 9 1 -0.000156306 0.000199183 0.000179313 10 1 0.000197366 -0.000109733 -0.000087041 11 1 0.000064337 0.000114049 0.000075346 12 1 -0.000134610 0.000057832 -0.000092971 13 1 0.000096534 0.000179172 -0.000126484 14 1 -0.000165057 -0.000167602 0.000051774 15 1 0.000101192 -0.000148497 0.000101675 16 1 0.000178830 0.000027548 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978612 RMS 0.000378519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.020483580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.13580 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493427 0.932282 0.678597 2 6 0 0.404700 0.105990 1.567038 3 6 0 0.035986 -1.006740 2.165725 4 6 0 -0.351469 -0.871070 -2.269677 5 6 0 0.388719 -0.260322 -1.369670 6 6 0 0.072551 1.084332 -0.760830 7 1 0 -0.617634 1.922686 1.108803 8 1 0 -1.471119 0.468558 0.620941 9 1 0 1.407321 0.478228 1.697123 10 1 0 -0.955354 -1.405841 2.054498 11 1 0 0.707128 -1.565180 2.790214 12 1 0 -0.093110 -1.841658 -2.648486 13 1 0 -1.246757 -0.427814 -2.666599 14 1 0 1.271501 -0.744818 -0.993906 15 1 0 0.972804 1.691035 -0.725404 16 1 0 -0.654190 1.609688 -1.370337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509543 0.000000 3 C 2.500327 1.316262 0.000000 4 C 3.458981 4.030735 4.454359 0.000000 5 C 2.529008 2.959509 3.630507 1.315639 0.000000 6 C 1.554156 2.546851 3.597033 2.505995 1.509550 7 H 1.086924 2.134369 3.182113 4.392043 3.452694 8 H 1.083627 2.131961 2.614236 3.376965 2.820071 9 H 2.203725 1.077373 2.074917 4.544166 3.314849 10 H 2.751963 2.091171 1.074433 4.398766 3.852749 11 H 3.483902 2.092948 1.073440 5.215833 4.371346 12 H 4.350228 4.670310 4.887779 1.073447 2.090013 13 H 3.688862 4.575581 5.033084 1.074972 2.094007 14 H 2.953795 2.834370 3.402701 2.068227 1.074820 15 H 2.167201 2.844363 4.063773 3.271523 2.136358 16 H 2.163990 3.465621 4.452614 2.656052 2.141167 6 7 8 9 10 6 C 0.000000 7 H 2.162110 0.000000 8 H 2.161339 1.755259 0.000000 9 H 2.861906 2.555978 3.073057 0.000000 10 H 3.896617 3.476706 2.415465 3.042970 0.000000 11 H 4.475770 4.092352 3.686000 2.420875 1.824969 12 H 3.485987 5.344402 4.233812 5.149513 4.801194 13 H 2.767511 4.491582 3.414929 5.187207 4.830135 14 H 2.199453 3.886617 3.406168 2.959041 3.832571 15 H 1.086186 2.438744 3.046286 2.743782 4.586534 16 H 1.084274 2.499087 2.436132 3.865144 4.573140 11 12 13 14 15 11 H 0.000000 12 H 5.504205 0.000000 13 H 5.906613 1.824880 0.000000 14 H 3.912937 2.408911 3.039740 0.000000 15 H 4.799280 4.161050 3.631007 2.468743 0.000000 16 H 5.407694 3.722938 2.486533 3.064912 1.752047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0641040 2.1457805 1.7884265 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 219.1680389216 Hartrees. 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000070 -0.000014 -0.000094 Rot= 1.000000 -0.000041 0.000100 -0.000002 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691155547 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.39D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.40D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-08 4.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461032 -0.000450335 -0.000250790 2 6 -0.000316248 0.000836418 0.000829739 3 6 0.000742696 0.000156327 0.000222388 4 6 -0.000357278 0.000756885 -0.000970264 5 6 -0.000392474 -0.000745614 0.000015304 6 6 0.000739127 -0.000525739 0.000219704 7 1 -0.000144968 -0.000056104 -0.000076097 8 1 0.000024470 -0.000111874 -0.000076489 9 1 -0.000151416 0.000184492 0.000168759 10 1 0.000190340 -0.000098981 -0.000079654 11 1 0.000058680 0.000107362 0.000071014 12 1 -0.000123907 0.000057064 -0.000092558 13 1 0.000101492 0.000168978 -0.000124108 14 1 -0.000165517 -0.000158602 0.000049420 15 1 0.000091395 -0.000141609 0.000092086 16 1 0.000164639 0.000021332 0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970264 RMS 0.000360051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.021414566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.26683 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496175 0.929466 0.677071 2 6 0 0.402626 0.111184 1.572121 3 6 0 0.040694 -1.005723 2.167169 4 6 0 -0.353577 -0.866495 -2.275911 5 6 0 0.386200 -0.264800 -1.369437 6 6 0 0.076988 1.080875 -0.759421 7 1 0 -0.628212 1.920264 1.104018 8 1 0 -1.470882 0.460060 0.615181 9 1 0 1.400479 0.493286 1.710060 10 1 0 -0.945684 -1.414771 2.048261 11 1 0 0.712813 -1.557762 2.796289 12 1 0 -0.101615 -1.838372 -2.655723 13 1 0 -1.242161 -0.414000 -2.677470 14 1 0 1.262045 -0.757950 -0.988780 15 1 0 0.981042 1.681592 -0.718732 16 1 0 -0.643612 1.612131 -1.371119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509485 0.000000 3 C 2.500715 1.316267 0.000000 4 C 3.459178 4.041664 4.462711 0.000000 5 C 2.528448 2.965535 3.629865 1.315675 0.000000 6 C 1.554011 2.546062 3.594459 2.505470 1.509494 7 H 1.086922 2.134133 3.184200 4.389233 3.452755 8 H 1.083617 2.132483 2.615731 3.371429 2.812985 9 H 2.203320 1.077376 2.074848 4.562202 3.329679 10 H 2.752756 2.091217 1.074430 4.398825 3.844087 11 H 3.484113 2.092889 1.073445 5.228982 4.373980 12 H 4.350186 4.682914 4.896309 1.073446 2.090125 13 H 3.689761 4.586956 5.046422 1.074980 2.093984 14 H 2.951910 2.837641 3.393096 2.068507 1.074803 15 H 2.167056 2.837032 4.053929 3.270896 2.136749 16 H 2.163990 3.465562 4.454314 2.654497 2.140884 6 7 8 9 10 6 C 0.000000 7 H 2.162010 0.000000 8 H 2.161214 1.755349 0.000000 9 H 2.862731 2.553261 3.073204 0.000000 10 H 3.893223 3.480639 2.417549 3.042950 0.000000 11 H 4.473226 4.093751 3.687460 2.420656 1.824994 12 H 3.485666 5.342312 4.225694 5.172328 4.797848 13 H 2.766536 4.486131 3.414358 5.201647 4.839625 14 H 2.199601 3.889178 3.394868 2.978002 3.811705 15 H 1.086200 2.443170 3.046866 2.736244 4.577771 16 H 1.084284 2.494291 2.440703 3.863132 4.576630 11 12 13 14 15 11 H 0.000000 12 H 5.519644 0.000000 13 H 5.923863 1.824871 0.000000 14 H 3.907442 2.409477 3.039905 0.000000 15 H 4.787560 4.161037 3.629159 2.470477 0.000000 16 H 5.408826 3.721551 2.483953 3.065126 1.752123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0872089 2.1400225 1.7857103 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 219.1423487914 Hartrees. 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000073 -0.000009 -0.000097 Rot= 1.000000 -0.000041 0.000099 0.000003 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691274590 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.39D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.12D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411658 -0.000407382 -0.000212179 2 6 -0.000295071 0.000786163 0.000790773 3 6 0.000701093 0.000158799 0.000221787 4 6 -0.000302914 0.000725961 -0.000958676 5 6 -0.000401636 -0.000722633 0.000013781 6 6 0.000666595 -0.000517938 0.000208466 7 1 -0.000129600 -0.000050727 -0.000071183 8 1 0.000022679 -0.000100737 -0.000065475 9 1 -0.000145641 0.000170048 0.000157846 10 1 0.000182570 -0.000088556 -0.000072104 11 1 0.000053507 0.000100717 0.000066715 12 1 -0.000113518 0.000056041 -0.000091697 13 1 0.000106467 0.000158802 -0.000121409 14 1 -0.000166114 -0.000149589 0.000047108 15 1 0.000082198 -0.000134756 0.000083039 16 1 0.000151043 0.000015786 0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958676 RMS 0.000342037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.022410496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.39786 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498775 0.926770 0.675709 2 6 0 0.400581 0.116341 1.577232 3 6 0 0.045395 -1.004634 2.168696 4 6 0 -0.355453 -0.861872 -2.282432 5 6 0 0.383481 -0.269372 -1.369187 6 6 0 0.081206 1.077287 -0.758008 7 1 0 -0.638214 1.917998 1.099281 8 1 0 -1.470608 0.451988 0.609946 9 1 0 1.393589 0.508086 1.722883 10 1 0 -0.935950 -1.423404 2.042252 11 1 0 0.718381 -1.550401 2.802353 12 1 0 -0.109808 -1.834961 -2.663279 13 1 0 -1.237037 -0.400103 -2.688855 14 1 0 1.252111 -0.771217 -0.983438 15 1 0 0.988956 1.672073 -0.712364 16 1 0 -0.633394 1.614263 -1.371765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509430 0.000000 3 C 2.501091 1.316272 0.000000 4 C 3.459824 4.052838 4.471421 0.000000 5 C 2.527990 2.971607 3.629260 1.315712 0.000000 6 C 1.553891 2.545342 3.591835 2.504971 1.509437 7 H 1.086917 2.133893 3.186338 4.386756 3.452794 8 H 1.083607 2.132991 2.617196 3.366847 2.806239 9 H 2.202932 1.077377 2.074777 4.580228 3.344496 10 H 2.753521 2.091261 1.074427 4.399453 3.835440 11 H 3.484316 2.092833 1.073449 5.242350 4.376635 12 H 4.350551 4.695744 4.905253 1.073447 2.090234 13 H 3.691330 4.598696 5.060226 1.074988 2.093966 14 H 2.949836 2.840755 3.383282 2.068784 1.074788 15 H 2.166925 2.829971 4.044203 3.270081 2.137107 16 H 2.164005 3.465466 4.455810 2.652887 2.140589 6 7 8 9 10 6 C 0.000000 7 H 2.161917 0.000000 8 H 2.161117 1.755424 0.000000 9 H 2.863767 2.550481 3.073337 0.000000 10 H 3.889668 3.484653 2.419598 3.042926 0.000000 11 H 4.470672 4.095192 3.688887 2.420440 1.825018 12 H 3.485360 5.340485 4.218521 5.195044 4.795197 13 H 2.765613 4.481312 3.415070 5.216170 4.849863 14 H 2.199729 3.891392 3.383535 2.996799 3.790482 15 H 1.086215 2.447493 3.047387 2.729289 4.568933 16 H 1.084294 2.489648 2.445197 3.861235 4.579789 11 12 13 14 15 11 H 0.000000 12 H 5.535341 0.000000 13 H 5.941398 1.824861 0.000000 14 H 3.901821 2.410029 3.040071 0.000000 15 H 4.776064 4.160846 3.627047 2.472326 0.000000 16 H 5.409774 3.720120 2.481286 3.065362 1.752191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1110929 2.1340801 1.7828005 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 219.1138640311 Hartrees. 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000077 -0.000004 -0.000099 Rot= 1.000000 -0.000040 0.000099 0.000008 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691387058 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698899. 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= 4.39D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366197 -0.000366853 -0.000176128 2 6 -0.000273175 0.000735819 0.000749773 3 6 0.000660312 0.000160906 0.000221531 4 6 -0.000250580 0.000695292 -0.000943848 5 6 -0.000410014 -0.000699027 0.000012952 6 6 0.000597540 -0.000507644 0.000197298 7 1 -0.000115287 -0.000045600 -0.000066174 8 1 0.000020731 -0.000090324 -0.000055313 9 1 -0.000139020 0.000155973 0.000146681 10 1 0.000174087 -0.000078559 -0.000064449 11 1 0.000048823 0.000094179 0.000062502 12 1 -0.000103511 0.000054797 -0.000090424 13 1 0.000111420 0.000148674 -0.000118319 14 1 -0.000166817 -0.000140557 0.000044757 15 1 0.000073595 -0.000127969 0.000074564 16 1 0.000138094 0.000010891 0.000004597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943848 RMS 0.000324534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.023481450 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.52889 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501228 0.924199 0.674515 2 6 0 0.398579 0.121448 1.582351 3 6 0 0.050084 -1.003469 2.170316 4 6 0 -0.357083 -0.857206 -2.289241 5 6 0 0.380551 -0.274035 -1.368912 6 6 0 0.085195 1.073577 -0.756594 7 1 0 -0.647638 1.915891 1.094617 8 1 0 -1.470313 0.444347 0.605243 9 1 0 1.386692 0.522583 1.735525 10 1 0 -0.926186 -1.431702 2.036526 11 1 0 0.723839 -1.543110 2.808394 12 1 0 -0.117665 -1.831433 -2.671143 13 1 0 -1.231349 -0.386127 -2.700771 14 1 0 1.241670 -0.784617 -0.977858 15 1 0 0.996544 1.662485 -0.706306 16 1 0 -0.623550 1.616093 -1.372281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509379 0.000000 3 C 2.501453 1.316279 0.000000 4 C 3.460929 4.064235 4.480493 0.000000 5 C 2.527626 2.977698 3.628693 1.315750 0.000000 6 C 1.553795 2.544685 3.589172 2.504503 1.509379 7 H 1.086910 2.133654 3.188512 4.384630 3.452814 8 H 1.083597 2.133485 2.618631 3.363236 2.799832 9 H 2.202562 1.077376 2.074705 4.598185 3.359233 10 H 2.754257 2.091304 1.074423 4.400702 3.826847 11 H 3.484514 2.092780 1.073453 5.255924 4.379301 12 H 4.351328 4.708764 4.914609 1.073447 2.090338 13 H 3.693587 4.610795 5.074512 1.074995 2.093953 14 H 2.947555 2.843664 3.373244 2.069058 1.074775 15 H 2.166807 2.823173 4.034607 3.269071 2.137429 16 H 2.164036 3.465337 4.457116 2.651232 2.140284 6 7 8 9 10 6 C 0.000000 7 H 2.161832 0.000000 8 H 2.161050 1.755484 0.000000 9 H 2.864986 2.547659 3.073456 0.000000 10 H 3.885979 3.488719 2.421611 3.042899 0.000000 11 H 4.468115 4.096665 3.690278 2.420229 1.825041 12 H 3.485072 5.338937 4.212307 5.217585 4.793290 13 H 2.764751 4.477161 3.417092 5.230737 4.860898 14 H 2.199835 3.893248 3.372152 3.015336 3.768929 15 H 1.086231 2.451708 3.047852 2.722890 4.560045 16 H 1.084304 2.485164 2.449612 3.859442 4.582642 11 12 13 14 15 11 H 0.000000 12 H 5.551268 0.000000 13 H 5.959217 1.824851 0.000000 14 H 3.896045 2.410565 3.040238 0.000000 15 H 4.764800 4.160469 3.624667 2.474294 0.000000 16 H 5.410551 3.718656 2.478546 3.065620 1.752250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1357700 2.1279609 1.7796999 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 219.0827109223 Hartrees. 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000081 0.000001 -0.000101 Rot= 1.000000 -0.000039 0.000099 0.000014 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=4722917. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691493176 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=4698861. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.09D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324616 -0.000329015 -0.000142841 2 6 -0.000250796 0.000685697 0.000707145 3 6 0.000620437 0.000162637 0.000221742 4 6 -0.000200604 0.000665091 -0.000925826 5 6 -0.000417375 -0.000674822 0.000012487 6 6 0.000532192 -0.000495097 0.000186258 7 1 -0.000102047 -0.000040765 -0.000061133 8 1 0.000018685 -0.000080656 -0.000046023 9 1 -0.000131609 0.000142379 0.000135383 10 1 0.000164937 -0.000069080 -0.000056755 11 1 0.000044619 0.000087808 0.000058423 12 1 -0.000093942 0.000053368 -0.000088781 13 1 0.000116298 0.000138612 -0.000114780 14 1 -0.000167578 -0.000131502 0.000042287 15 1 0.000065571 -0.000121274 0.000066676 16 1 0.000125829 0.000006618 0.000005738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925826 RMS 0.000307587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.024644002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.65991 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503539 0.921751 0.673491 2 6 0 0.396632 0.126488 1.587457 3 6 0 0.054753 -1.002225 2.172039 4 6 0 -0.358450 -0.852498 -2.296333 5 6 0 0.377400 -0.278784 -1.368607 6 6 0 0.088946 1.069752 -0.755181 7 1 0 -0.656482 1.913943 1.090046 8 1 0 -1.470008 0.437135 0.601074 9 1 0 1.379833 0.536729 1.747919 10 1 0 -0.916433 -1.439632 2.031139 11 1 0 0.729192 -1.535898 2.814404 12 1 0 -0.125167 -1.827795 -2.679300 13 1 0 -1.225066 -0.372077 -2.713227 14 1 0 1.230692 -0.798143 -0.972027 15 1 0 1.003805 1.652837 -0.700559 16 1 0 -0.614092 1.617636 -1.372672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509333 0.000000 3 C 2.501803 1.316287 0.000000 4 C 3.462494 4.075829 4.489933 0.000000 5 C 2.527352 2.983778 3.628174 1.315788 0.000000 6 C 1.553720 2.544086 3.586485 2.504068 1.509320 7 H 1.086901 2.133416 3.190705 4.382873 3.452816 8 H 1.083587 2.133964 2.620035 3.360607 2.793761 9 H 2.202210 1.077372 2.074631 4.616010 3.373821 10 H 2.754962 2.091345 1.074420 4.402622 3.818357 11 H 3.484706 2.092731 1.073456 5.269690 4.381973 12 H 4.352514 4.721940 4.924371 1.073448 2.090437 13 H 3.696546 4.623241 5.089287 1.075002 2.093944 14 H 2.945050 2.846323 3.362980 2.069327 1.074764 15 H 2.166699 2.816632 4.025155 3.267864 2.137716 16 H 2.164084 3.465177 4.458251 2.649540 2.139972 6 7 8 9 10 6 C 0.000000 7 H 2.161754 0.000000 8 H 2.161011 1.755529 0.000000 9 H 2.866358 2.544817 3.073560 0.000000 10 H 3.882186 3.492806 2.423589 3.042869 0.000000 11 H 4.465565 4.098159 3.691636 2.420023 1.825063 12 H 3.484804 5.337684 4.207061 5.239873 4.792182 13 H 2.763954 4.473707 3.420440 5.245307 4.872775 14 H 2.199918 3.894737 3.360705 3.033517 3.747086 15 H 1.086250 2.455808 3.048267 2.717008 4.551137 16 H 1.084313 2.480841 2.453945 3.857743 4.585218 11 12 13 14 15 11 H 0.000000 12 H 5.567398 0.000000 13 H 5.977317 1.824841 0.000000 14 H 3.890096 2.411083 3.040404 0.000000 15 H 4.753778 4.159903 3.622012 2.476383 0.000000 16 H 5.411173 3.717166 2.475750 3.065898 1.752302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1612528 2.1216724 1.7764127 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 219.0490291640 Hartrees. 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000086 0.000006 -0.000103 Rot= 1.000000 -0.000038 0.000099 0.000021 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=4722917. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691593183 A.U. after 9 cycles NFock= 9 Conv=0.79D-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=4698861. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-08 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.06D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286813 -0.000294069 -0.000112454 2 6 -0.000228166 0.000636103 0.000663340 3 6 0.000581521 0.000163971 0.000222511 4 6 -0.000153284 0.000635522 -0.000904700 5 6 -0.000423494 -0.000650043 0.000012047 6 6 0.000470719 -0.000480553 0.000175387 7 1 -0.000089881 -0.000036256 -0.000056118 8 1 0.000016599 -0.000071742 -0.000037608 9 1 -0.000123491 0.000129365 0.000124070 10 1 0.000155191 -0.000060194 -0.000049092 11 1 0.000040872 0.000081654 0.000054520 12 1 -0.000084853 0.000051789 -0.000086813 13 1 0.000121036 0.000128630 -0.000110742 14 1 -0.000168334 -0.000122417 0.000039618 15 1 0.000058110 -0.000114694 0.000059379 16 1 0.000114269 0.000002933 0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904700 RMS 0.000291225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.025922561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.79094 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505712 0.919426 0.672639 2 6 0 0.394757 0.131445 1.592530 3 6 0 0.059395 -1.000897 2.173878 4 6 0 -0.359540 -0.847750 -2.303703 5 6 0 0.374020 -0.283610 -1.368270 6 6 0 0.092450 1.065824 -0.753770 7 1 0 -0.664749 1.912153 1.085590 8 1 0 -1.469708 0.430349 0.597436 9 1 0 1.373063 0.550479 1.759994 10 1 0 -0.906731 -1.447160 2.026152 11 1 0 0.734449 -1.528774 2.820379 12 1 0 -0.132295 -1.824055 -2.687737 13 1 0 -1.218156 -0.357960 -2.726224 14 1 0 1.219156 -0.811784 -0.965934 15 1 0 1.010735 1.643141 -0.695122 16 1 0 -0.605029 1.618907 -1.372944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509290 0.000000 3 C 2.502140 1.316295 0.000000 4 C 3.464518 4.087592 4.499743 0.000000 5 C 2.527159 2.989822 3.627714 1.315826 0.000000 6 C 1.553665 2.543537 3.583791 2.503667 1.509260 7 H 1.086889 2.133181 3.192900 4.381497 3.452803 8 H 1.083577 2.134428 2.621410 3.358960 2.788023 9 H 2.201876 1.077366 2.074558 4.633636 3.388190 10 H 2.755638 2.091384 1.074417 4.405264 3.810022 11 H 3.484892 2.092685 1.073460 5.283637 4.384647 12 H 4.354107 4.735234 4.934535 1.073449 2.090530 13 H 3.700211 4.636015 5.104557 1.075007 2.093941 14 H 2.942308 2.848693 3.352496 2.069590 1.074755 15 H 2.166597 2.810339 4.015862 3.266454 2.137967 16 H 2.164150 3.464989 4.459235 2.647824 2.139656 6 7 8 9 10 6 C 0.000000 7 H 2.161682 0.000000 8 H 2.161001 1.755561 0.000000 9 H 2.867850 2.541978 3.073649 0.000000 10 H 3.878326 3.496883 2.425533 3.042837 0.000000 11 H 4.463031 4.099662 3.692959 2.419822 1.825083 12 H 3.484557 5.336736 4.202781 5.261827 4.791925 13 H 2.763227 4.470973 3.425117 5.259832 4.885531 14 H 2.199976 3.895854 3.349181 3.051251 3.725006 15 H 1.086270 2.459787 3.048633 2.711602 4.542242 16 H 1.084321 2.476681 2.458197 3.856123 4.587552 11 12 13 14 15 11 H 0.000000 12 H 5.583706 0.000000 13 H 5.995688 1.824831 0.000000 14 H 3.883964 2.411580 3.040571 0.000000 15 H 4.743008 4.159143 3.619079 2.478595 0.000000 16 H 5.411659 3.715661 2.472912 3.066197 1.752347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1875515 2.1152224 1.7729440 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 219.0129633278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000090 0.000010 -0.000104 Rot= 1.000000 -0.000037 0.000098 0.000028 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=4722944. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691687325 A.U. after 9 cycles NFock= 9 Conv=0.78D-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=4698893. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252626 -0.000262144 -0.000085033 2 6 -0.000205508 0.000587338 0.000618831 3 6 0.000543597 0.000164882 0.000223884 4 6 -0.000108882 0.000606697 -0.000880603 5 6 -0.000428165 -0.000624716 0.000011302 6 6 0.000413228 -0.000464274 0.000164715 7 1 -0.000078773 -0.000032098 -0.000051186 8 1 0.000014527 -0.000063580 -0.000030055 9 1 -0.000114770 0.000117013 0.000112864 10 1 0.000144937 -0.000051960 -0.000041531 11 1 0.000037546 0.000075760 0.000050829 12 1 -0.000076274 0.000050094 -0.000084566 13 1 0.000125553 0.000118739 -0.000106167 14 1 -0.000169008 -0.000113302 0.000036680 15 1 0.000051192 -0.000108246 0.000052665 16 1 0.000103425 -0.000000201 0.000007370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880603 RMS 0.000275465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.027349813 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 6.92196 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507752 0.917219 0.671957 2 6 0 0.392967 0.136301 1.597546 3 6 0 0.064001 -0.999482 2.175848 4 6 0 -0.360342 -0.842965 -2.311342 5 6 0 0.370403 -0.288506 -1.367900 6 6 0 0.095699 1.061804 -0.752365 7 1 0 -0.672448 1.910515 1.081271 8 1 0 -1.469423 0.423983 0.594326 9 1 0 1.366430 0.563788 1.771682 10 1 0 -0.897126 -1.454253 2.021626 11 1 0 0.739615 -1.521745 2.826315 12 1 0 -0.139034 -1.820218 -2.696437 13 1 0 -1.210596 -0.343787 -2.739755 14 1 0 1.207043 -0.825526 -0.959579 15 1 0 1.017332 1.633408 -0.689995 16 1 0 -0.596372 1.619920 -1.373102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509252 0.000000 3 C 2.502465 1.316303 0.000000 4 C 3.466995 4.099493 4.509927 0.000000 5 C 2.527042 2.995803 3.627329 1.315864 0.000000 6 C 1.553625 2.543031 3.581108 2.503303 1.509198 7 H 1.086876 2.132951 3.195079 4.380512 3.452776 8 H 1.083568 2.134879 2.622756 3.358292 2.782611 9 H 2.201561 1.077358 2.074484 4.650998 3.402271 10 H 2.756284 2.091422 1.074414 4.408677 3.801905 11 H 3.485072 2.092643 1.073462 5.297751 4.387326 12 H 4.356098 4.748608 4.945097 1.073451 2.090617 13 H 3.704578 4.649094 5.120320 1.075011 2.093944 14 H 2.939318 2.850740 3.341812 2.069846 1.074748 15 H 2.166500 2.804283 4.006744 3.264839 2.138182 16 H 2.164233 3.464775 4.460089 2.646093 2.139338 6 7 8 9 10 6 C 0.000000 7 H 2.161616 0.000000 8 H 2.161018 1.755580 0.000000 9 H 2.869424 2.539166 3.073724 0.000000 10 H 3.874438 3.500916 2.427444 3.042803 0.000000 11 H 4.460527 4.101159 3.694250 2.419627 1.825102 12 H 3.484331 5.336101 4.199463 5.283369 4.792573 13 H 2.762573 4.468973 3.431115 5.274260 4.899199 14 H 2.200008 3.896597 3.337568 3.068450 3.702757 15 H 1.086292 2.463641 3.048957 2.706624 4.533397 16 H 1.084329 2.472687 2.462367 3.854565 4.589681 11 12 13 14 15 11 H 0.000000 12 H 5.600169 0.000000 13 H 6.014319 1.824820 0.000000 14 H 3.877654 2.412055 3.040736 0.000000 15 H 4.732499 4.158187 3.615865 2.480931 0.000000 16 H 5.412025 3.714151 2.470051 3.066514 1.752386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2146739 2.1086179 1.7692998 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 218.9746543410 Hartrees. 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000095 0.000015 -0.000104 Rot= 1.000000 -0.000036 0.000098 0.000036 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691775853 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4698912. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-08 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 1.98D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221849 -0.000233302 -0.000060585 2 6 -0.000183038 0.000539682 0.000574094 3 6 0.000506685 0.000165338 0.000225859 4 6 -0.000067626 0.000578682 -0.000853701 5 6 -0.000431196 -0.000598869 0.000009960 6 6 0.000359772 -0.000446523 0.000154262 7 1 -0.000068694 -0.000028306 -0.000046384 8 1 0.000012519 -0.000056158 -0.000023340 9 1 -0.000105571 0.000105384 0.000101876 10 1 0.000134286 -0.000044417 -0.000034145 11 1 0.000034599 0.000070158 0.000047377 12 1 -0.000068225 0.000048313 -0.000082087 13 1 0.000129758 0.000108950 -0.000101036 14 1 -0.000169509 -0.000104163 0.000033421 15 1 0.000044795 -0.000101944 0.000046517 16 1 0.000093293 -0.000002826 0.000007911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853701 RMS 0.000260314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.028965796 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.05299 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509664 0.915126 0.671443 2 6 0 0.391277 0.141040 1.602486 3 6 0 0.068560 -0.997975 2.177962 4 6 0 -0.360844 -0.838146 -2.319241 5 6 0 0.366545 -0.293459 -1.367497 6 6 0 0.098687 1.057702 -0.750969 7 1 0 -0.679586 1.909021 1.077107 8 1 0 -1.469162 0.418023 0.591734 9 1 0 1.359988 0.576613 1.782915 10 1 0 -0.887666 -1.460884 2.017625 11 1 0 0.744696 -1.514816 2.832212 12 1 0 -0.145369 -1.816290 -2.705385 13 1 0 -1.202366 -0.329568 -2.753802 14 1 0 1.194341 -0.839349 -0.952970 15 1 0 1.023595 1.623652 -0.685174 16 1 0 -0.588129 1.620692 -1.373151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509219 0.000000 3 C 2.502778 1.316312 0.000000 4 C 3.469914 4.111500 4.520484 0.000000 5 C 2.526994 3.001699 3.627040 1.315901 0.000000 6 C 1.553600 2.542562 3.578457 2.502976 1.509136 7 H 1.086860 2.132727 3.197222 4.379921 3.452738 8 H 1.083560 2.135316 2.624074 3.358587 2.777520 9 H 2.201263 1.077348 2.074410 4.668029 3.416000 10 H 2.756903 2.091458 1.074412 4.412908 3.794071 11 H 3.485248 2.092604 1.073464 5.312021 4.390019 12 H 4.358475 4.762024 4.956055 1.073453 2.090697 13 H 3.709637 4.662447 5.136567 1.075014 2.093951 14 H 2.936074 2.852443 3.330958 2.070096 1.074744 15 H 2.166403 2.798455 3.997821 3.263019 2.138362 16 H 2.164335 3.464537 4.460837 2.644358 2.139021 6 7 8 9 10 6 C 0.000000 7 H 2.161554 0.000000 8 H 2.161062 1.755589 0.000000 9 H 2.871044 2.536402 3.073785 0.000000 10 H 3.870566 3.504873 2.429320 3.042767 0.000000 11 H 4.458066 4.102637 3.695507 2.419438 1.825120 12 H 3.484126 5.335783 4.197091 5.304425 4.794177 13 H 2.761992 4.467712 3.438413 5.288538 4.913800 14 H 2.200015 3.896968 3.325860 3.085038 3.680420 15 H 1.086316 2.467366 3.049241 2.702021 4.524644 16 H 1.084336 2.468859 2.466456 3.853053 4.591644 11 12 13 14 15 11 H 0.000000 12 H 5.616768 0.000000 13 H 6.033193 1.824810 0.000000 14 H 3.871181 2.412508 3.040901 0.000000 15 H 4.722263 4.157033 3.612366 2.483393 0.000000 16 H 5.412292 3.712644 2.467184 3.066847 1.752419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2426248 2.1018654 1.7654866 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 218.9342318549 Hartrees. 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000099 0.000019 -0.000105 Rot= 1.000000 -0.000035 0.000097 0.000044 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691859017 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=4698912. 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= 4.37D-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= 1.30D-03 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 1.94D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194247 -0.000207535 -0.000039065 2 6 -0.000160962 0.000493394 0.000529592 3 6 0.000470795 0.000165308 0.000228381 4 6 -0.000029705 0.000551498 -0.000824186 5 6 -0.000432421 -0.000572536 0.000007779 6 6 0.000310358 -0.000427554 0.000144037 7 1 -0.000059604 -0.000024889 -0.000041754 8 1 0.000010617 -0.000049455 -0.000017426 9 1 -0.000096035 0.000094520 0.000091210 10 1 0.000123364 -0.000037582 -0.000027001 11 1 0.000031981 0.000064873 0.000044179 12 1 -0.000060713 0.000046472 -0.000079416 13 1 0.000133552 0.000099279 -0.000095349 14 1 -0.000169739 -0.000095015 0.000029806 15 1 0.000038897 -0.000095795 0.000040912 16 1 0.000083861 -0.000004983 0.000008301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824186 RMS 0.000245767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.030815290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.18401 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511452 0.913137 0.671093 2 6 0 0.389703 0.145645 1.607327 3 6 0 0.073061 -0.996375 2.180240 4 6 0 -0.361038 -0.833296 -2.327387 5 6 0 0.362446 -0.298459 -1.367068 6 6 0 0.101410 1.053531 -0.749583 7 1 0 -0.686177 1.907661 1.073115 8 1 0 -1.468933 0.412456 0.589650 9 1 0 1.353787 0.588915 1.793629 10 1 0 -0.878399 -1.467026 2.014209 11 1 0 0.749696 -1.507988 2.838076 12 1 0 -0.151289 -1.812278 -2.714565 13 1 0 -1.193454 -0.315318 -2.768342 14 1 0 1.181046 -0.853231 -0.946125 15 1 0 1.029520 1.613886 -0.680657 16 1 0 -0.580306 1.621241 -1.373097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509191 0.000000 3 C 2.503081 1.316321 0.000000 4 C 3.473260 4.123580 4.531416 0.000000 5 C 2.527007 3.007490 3.626874 1.315938 0.000000 6 C 1.553587 2.542124 3.575861 2.502686 1.509073 7 H 1.086843 2.132510 3.199311 4.379723 3.452690 8 H 1.083552 2.135739 2.625362 3.359825 2.772740 9 H 2.200983 1.077337 2.074336 4.684664 3.429314 10 H 2.757497 2.091493 1.074410 4.418000 3.786592 11 H 3.485420 2.092568 1.073466 5.326438 4.392739 12 H 4.361225 4.775446 4.967408 1.073456 2.090770 13 H 3.715366 4.676040 5.153286 1.075016 2.093962 14 H 2.932576 2.853786 3.319981 2.070339 1.074742 15 H 2.166304 2.792842 3.989111 3.260992 2.138507 16 H 2.164455 3.464278 4.461502 2.642631 2.138706 6 7 8 9 10 6 C 0.000000 7 H 2.161496 0.000000 8 H 2.161133 1.755587 0.000000 9 H 2.872673 2.533710 3.073833 0.000000 10 H 3.866753 3.508721 2.431162 3.042730 0.000000 11 H 4.455665 4.104080 3.696733 2.419255 1.825137 12 H 3.483944 5.335783 4.195647 5.324922 4.796790 13 H 2.761486 4.467187 3.446976 5.302608 4.929349 14 H 2.199996 3.896971 3.314053 3.100948 3.658092 15 H 1.086342 2.470959 3.049489 2.697741 4.516025 16 H 1.084343 2.465197 2.470464 3.851567 4.593483 11 12 13 14 15 11 H 0.000000 12 H 5.633488 0.000000 13 H 6.052289 1.824799 0.000000 14 H 3.864576 2.412937 3.041064 0.000000 15 H 4.712311 4.155681 3.608583 2.485981 0.000000 16 H 5.412481 3.711151 2.464329 3.067193 1.752446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2714061 2.0949701 1.7615114 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 218.8918082925 Hartrees. 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000104 0.000023 -0.000104 Rot= 1.000000 -0.000033 0.000096 0.000052 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=4722930. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691937062 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698874. 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= 4.37D-02 4.33D-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= 1.31D-03 8.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 5.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-08 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169568 -0.000184772 -0.000020384 2 6 -0.000139475 0.000448698 0.000485758 3 6 0.000435939 0.000164761 0.000231339 4 6 0.000004730 0.000525130 -0.000792268 5 6 -0.000431700 -0.000545759 0.000004589 6 6 0.000264955 -0.000407607 0.000134048 7 1 -0.000051454 -0.000021844 -0.000037332 8 1 0.000008855 -0.000043443 -0.000012273 9 1 -0.000086316 0.000084439 0.000080955 10 1 0.000112309 -0.000031453 -0.000020163 11 1 0.000029640 0.000059916 0.000041241 12 1 -0.000053739 0.000044594 -0.000076591 13 1 0.000136831 0.000089745 -0.000089125 14 1 -0.000169595 -0.000085883 0.000025824 15 1 0.000033476 -0.000089807 0.000035820 16 1 0.000075112 -0.000006715 0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792268 RMS 0.000231806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.032943755 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.31503 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513121 0.911245 0.670903 2 6 0 0.388257 0.150100 1.612052 3 6 0 0.077493 -0.994677 2.182696 4 6 0 -0.360919 -0.828417 -2.335763 5 6 0 0.358106 -0.303490 -1.366619 6 6 0 0.103862 1.049303 -0.748214 7 1 0 -0.692238 1.906422 1.069311 8 1 0 -1.468739 0.407260 0.588058 9 1 0 1.347880 0.600657 1.803763 10 1 0 -0.869374 -1.472657 2.011437 11 1 0 0.754618 -1.501262 2.843913 12 1 0 -0.156783 -1.808184 -2.723963 13 1 0 -1.183856 -0.301053 -2.783338 14 1 0 1.167160 -0.867143 -0.939070 15 1 0 1.035108 1.604127 -0.676438 16 1 0 -0.572910 1.621584 -1.372942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509167 0.000000 3 C 2.503374 1.316330 0.000000 4 C 3.477015 4.135699 4.542722 0.000000 5 C 2.527076 3.013159 3.626861 1.315974 0.000000 6 C 1.553583 2.541712 3.573343 2.502432 1.509010 7 H 1.086825 2.132300 3.201326 4.379914 3.452634 8 H 1.083545 2.136148 2.626620 3.361977 2.768264 9 H 2.200718 1.077326 2.074262 4.700843 3.442158 10 H 2.758067 2.091527 1.074408 4.423994 3.779540 11 H 3.485588 2.092534 1.073468 5.340991 4.395504 12 H 4.364331 4.788838 4.979155 1.073458 2.090837 13 H 3.721738 4.689832 5.170455 1.075017 2.093978 14 H 2.928826 2.854768 3.308937 2.070574 1.074742 15 H 2.166201 2.787436 3.980636 3.258761 2.138617 16 H 2.164592 3.464000 4.462108 2.640923 2.138397 6 7 8 9 10 6 C 0.000000 7 H 2.161440 0.000000 8 H 2.161230 1.755576 0.000000 9 H 2.874273 2.531111 3.073871 0.000000 10 H 3.863048 3.512428 2.432968 3.042692 0.000000 11 H 4.453340 4.105474 3.697926 2.419078 1.825153 12 H 3.483784 5.336097 4.195104 5.344794 4.800456 13 H 2.761052 4.467386 3.456758 5.316414 4.945849 14 H 2.199953 3.896616 3.302149 3.116124 3.635879 15 H 1.086370 2.474418 3.049703 2.693729 4.507585 16 H 1.084349 2.461701 2.474391 3.850088 4.595241 11 12 13 14 15 11 H 0.000000 12 H 5.650317 0.000000 13 H 6.071584 1.824787 0.000000 14 H 3.857883 2.413342 3.041226 0.000000 15 H 4.702657 4.154133 3.604516 2.488692 0.000000 16 H 5.412611 3.709680 2.461505 3.067548 1.752468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3010158 2.0879365 1.7573814 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 218.8474750395 Hartrees. 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= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000108 0.000027 -0.000103 Rot= 1.000000 -0.000032 0.000095 0.000061 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=4722915. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692010223 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698853. 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= 4.37D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 7.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 1.98D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147557 -0.000164883 -0.000004421 2 6 -0.000118763 0.000405782 0.000442975 3 6 0.000402131 0.000163671 0.000234570 4 6 0.000035569 0.000499532 -0.000758165 5 6 -0.000428919 -0.000518589 0.000000299 6 6 0.000223494 -0.000386902 0.000124297 7 1 -0.000044190 -0.000019163 -0.000033145 8 1 0.000007261 -0.000038084 -0.000007832 9 1 -0.000076572 0.000075138 0.000071183 10 1 0.000101269 -0.000026009 -0.000013686 11 1 0.000027524 0.000055290 0.000038559 12 1 -0.000047295 0.000042695 -0.000073639 13 1 0.000139490 0.000080374 -0.000082405 14 1 -0.000168975 -0.000076805 0.000021489 15 1 0.000028509 -0.000083982 0.000031208 16 1 0.000067022 -0.000008063 0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758165 RMS 0.000218406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.035392641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.44605 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514676 0.909436 0.670866 2 6 0 0.386953 0.154390 1.616642 3 6 0 0.081843 -0.992880 2.185351 4 6 0 -0.360484 -0.823513 -2.344353 5 6 0 0.353529 -0.308537 -1.366160 6 6 0 0.106043 1.045030 -0.746863 7 1 0 -0.697787 1.905288 1.065706 8 1 0 -1.468585 0.402414 0.586941 9 1 0 1.342313 0.611809 1.813262 10 1 0 -0.860639 -1.477757 2.009367 11 1 0 0.759464 -1.494637 2.849734 12 1 0 -0.161845 -1.804012 -2.733562 13 1 0 -1.173575 -0.286792 -2.798748 14 1 0 1.152695 -0.881055 -0.931841 15 1 0 1.040356 1.594391 -0.672512 16 1 0 -0.565944 1.621741 -1.372692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509147 0.000000 3 C 2.503659 1.316339 0.000000 4 C 3.481155 4.147824 4.554400 0.000000 5 C 2.527195 3.018696 3.627033 1.316009 0.000000 6 C 1.553587 2.541320 3.570930 2.502215 1.508947 7 H 1.086807 2.132097 3.203249 4.380484 3.452573 8 H 1.083539 2.136545 2.627848 3.365007 2.764083 9 H 2.200469 1.077314 2.074189 4.716507 3.454484 10 H 2.758617 2.091560 1.074407 4.430922 3.772991 11 H 3.485753 2.092503 1.073469 5.355673 4.398338 12 H 4.367771 4.802166 4.991295 1.073461 2.090896 13 H 3.728717 4.703781 5.188051 1.075017 2.093998 14 H 2.924834 2.855393 3.297895 2.070801 1.074745 15 H 2.166092 2.782224 3.972417 3.256328 2.138694 16 H 2.164747 3.463704 4.462682 2.639244 2.138094 6 7 8 9 10 6 C 0.000000 7 H 2.161387 0.000000 8 H 2.161352 1.755556 0.000000 9 H 2.875810 2.528623 3.073900 0.000000 10 H 3.859498 3.515965 2.434735 3.042654 0.000000 11 H 4.451110 4.106803 3.699086 2.418905 1.825168 12 H 3.483644 5.336720 4.195429 5.363982 4.805219 13 H 2.760689 4.468287 3.467697 5.329898 4.963294 14 H 2.199886 3.895919 3.290152 3.130525 3.613899 15 H 1.086401 2.477741 3.049888 2.689930 4.499372 16 H 1.084354 2.458366 2.478241 3.848599 4.596961 11 12 13 14 15 11 H 0.000000 12 H 5.667250 0.000000 13 H 6.091049 1.824775 0.000000 14 H 3.851158 2.413725 3.041385 0.000000 15 H 4.693316 4.152392 3.600169 2.491527 0.000000 16 H 5.412707 3.708240 2.458729 3.067908 1.752484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3314488 2.0807680 1.7531041 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 218.8013011432 Hartrees. 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000113 0.000031 -0.000101 Rot= 1.000000 -0.000030 0.000094 0.000070 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=4722915. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692078722 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 7.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 2.05D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127963 -0.000147688 0.000008971 2 6 -0.000098994 0.000364793 0.000401576 3 6 0.000369390 0.000162015 0.000237864 4 6 0.000062745 0.000474631 -0.000722101 5 6 -0.000423995 -0.000491086 -0.000005101 6 6 0.000185882 -0.000365636 0.000114788 7 1 -0.000037751 -0.000016831 -0.000029215 8 1 0.000005851 -0.000033339 -0.000004053 9 1 -0.000066961 0.000066596 0.000061951 10 1 0.000090388 -0.000021210 -0.000007619 11 1 0.000025587 0.000050990 0.000036118 12 1 -0.000041369 0.000040787 -0.000070584 13 1 0.000141431 0.000071195 -0.000075247 14 1 -0.000167783 -0.000067824 0.000016838 15 1 0.000023975 -0.000078322 0.000027043 16 1 0.000059564 -0.000009071 0.000008772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722101 RMS 0.000205533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 11 Maximum DWI gradient std dev = 0.038195159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.57708 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516121 0.907700 0.670973 2 6 0 0.385804 0.158500 1.621083 3 6 0 0.086099 -0.990980 2.188222 4 6 0 -0.359734 -0.818587 -2.353139 5 6 0 0.348723 -0.313584 -1.365705 6 6 0 0.107952 1.040724 -0.745535 7 1 0 -0.702845 1.904242 1.062311 8 1 0 -1.468471 0.397892 0.586279 9 1 0 1.337133 0.622344 1.822080 10 1 0 -0.852239 -1.482312 2.008049 11 1 0 0.764235 -1.488109 2.855553 12 1 0 -0.166471 -1.799766 -2.743350 13 1 0 -1.162623 -0.272554 -2.814523 14 1 0 1.137672 -0.894933 -0.924478 15 1 0 1.045265 1.584695 -0.668873 16 1 0 -0.559412 1.621728 -1.372348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509131 0.000000 3 C 2.503936 1.316348 0.000000 4 C 3.485654 4.159924 4.566448 0.000000 5 C 2.527360 3.024093 3.627428 1.316042 0.000000 6 C 1.553596 2.540945 3.568645 2.502031 1.508885 7 H 1.086788 2.131900 3.205061 4.381418 3.452508 8 H 1.083535 2.136928 2.629044 3.368872 2.760187 9 H 2.200233 1.077302 2.074117 4.731606 3.466250 10 H 2.759149 2.091592 1.074406 4.438812 3.767021 11 H 3.485915 2.092474 1.073470 5.370479 4.401270 12 H 4.371524 4.815400 5.003831 1.073464 2.090948 13 H 3.736261 4.717841 5.206044 1.075015 2.094021 14 H 2.920613 2.855680 3.286933 2.071021 1.074750 15 H 2.165973 2.777197 3.964479 3.253697 2.138740 16 H 2.164919 3.463394 4.463248 2.637605 2.137799 6 7 8 9 10 6 C 0.000000 7 H 2.161334 0.000000 8 H 2.161497 1.755529 0.000000 9 H 2.877251 2.526266 3.073922 0.000000 10 H 3.856151 3.519302 2.436460 3.042616 0.000000 11 H 4.448994 4.108052 3.700214 2.418738 1.825181 12 H 3.483526 5.337642 4.196585 5.382433 4.811116 13 H 2.760393 4.469863 3.479726 5.343005 4.981671 14 H 2.199798 3.894896 3.278073 3.144121 3.592280 15 H 1.086434 2.480927 3.050046 2.686290 4.491433 16 H 1.084359 2.455189 2.482012 3.847079 4.598684 11 12 13 14 15 11 H 0.000000 12 H 5.684281 0.000000 13 H 6.110656 1.824763 0.000000 14 H 3.844470 2.414084 3.041542 0.000000 15 H 4.684302 4.150462 3.595546 2.494480 0.000000 16 H 5.412789 3.706840 2.456020 3.068267 1.752494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3626963 2.0734671 1.7486873 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 218.7533336850 Hartrees. 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000117 0.000035 -0.000099 Rot= 1.000000 -0.000028 0.000093 0.000078 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=4722885. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692142767 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 7.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.08D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110551 -0.000132966 0.000019958 2 6 -0.000080324 0.000325835 0.000361829 3 6 0.000337743 0.000159778 0.000240965 4 6 0.000086230 0.000450340 -0.000684296 5 6 -0.000416873 -0.000463320 -0.000011541 6 6 0.000152000 -0.000343982 0.000105523 7 1 -0.000032075 -0.000014825 -0.000025555 8 1 0.000004634 -0.000029161 -0.000000884 9 1 -0.000057633 0.000058774 0.000053298 10 1 0.000079810 -0.000017006 -0.000002004 11 1 0.000023785 0.000047001 0.000033895 12 1 -0.000035943 0.000038879 -0.000067440 13 1 0.000142572 0.000062245 -0.000067722 14 1 -0.000165938 -0.000058991 0.000011928 15 1 0.000019853 -0.000072824 0.000023292 16 1 0.000052710 -0.000009777 0.000008754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684296 RMS 0.000193144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.041375831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.70810 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517461 0.906020 0.671218 2 6 0 0.384819 0.162417 1.625360 3 6 0 0.090247 -0.988977 2.191326 4 6 0 -0.358671 -0.813642 -2.362100 5 6 0 0.343698 -0.318615 -1.365267 6 6 0 0.109590 1.036398 -0.744235 7 1 0 -0.707438 1.903264 1.059134 8 1 0 -1.468396 0.393664 0.586049 9 1 0 1.332379 0.632240 1.830173 10 1 0 -0.844218 -1.486312 2.007530 11 1 0 0.768929 -1.481674 2.861386 12 1 0 -0.170660 -1.795446 -2.753310 13 1 0 -1.151019 -0.258360 -2.830607 14 1 0 1.122116 -0.908743 -0.917030 15 1 0 1.049836 1.575056 -0.665514 16 1 0 -0.553313 1.621565 -1.371916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509119 0.000000 3 C 2.504207 1.316358 0.000000 4 C 3.490483 4.171967 4.578861 0.000000 5 C 2.527567 3.029345 3.628082 1.316074 0.000000 6 C 1.553608 2.540585 3.566516 2.501880 1.508823 7 H 1.086768 2.131709 3.206746 4.382700 3.452442 8 H 1.083531 2.137299 2.630205 3.373523 2.756566 9 H 2.200009 1.077290 2.074046 4.746091 3.477421 10 H 2.759666 2.091624 1.074406 4.447686 3.761705 11 H 3.486075 2.092447 1.073471 5.385402 4.404330 12 H 4.375567 4.828513 5.016761 1.073467 2.090994 13 H 3.744323 4.731964 5.224400 1.075013 2.094046 14 H 2.916182 2.855651 3.276137 2.071232 1.074757 15 H 2.165845 2.772346 3.956844 3.250874 2.138756 16 H 2.165106 3.463071 4.463831 2.636017 2.137515 6 7 8 9 10 6 C 0.000000 7 H 2.161280 0.000000 8 H 2.161666 1.755495 0.000000 9 H 2.878565 2.524055 3.073939 0.000000 10 H 3.853054 3.522413 2.438138 3.042580 0.000000 11 H 4.447012 4.109206 3.701307 2.418576 1.825194 12 H 3.483427 5.338850 4.198528 5.400102 4.818179 13 H 2.760159 4.472076 3.492764 5.355679 5.000956 14 H 2.199692 3.893569 3.265925 3.156892 3.571150 15 H 1.086469 2.483977 3.050179 2.682757 4.483813 16 H 1.084363 2.452165 2.485708 3.845513 4.600454 11 12 13 14 15 11 H 0.000000 12 H 5.701411 0.000000 13 H 6.130373 1.824750 0.000000 14 H 3.837893 2.414422 3.041697 0.000000 15 H 4.675632 4.148348 3.590655 2.497548 0.000000 16 H 5.412879 3.705487 2.453395 3.068622 1.752499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3947463 2.0660360 1.7441389 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 218.7036016890 Hartrees. 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000120 0.000039 -0.000096 Rot= 1.000000 -0.000026 0.000091 0.000087 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=4722885. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692202547 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 7.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-12 2.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095097 -0.000120461 0.000028716 2 6 -0.000062889 0.000288975 0.000323947 3 6 0.000307222 0.000156950 0.000243588 4 6 0.000106032 0.000426559 -0.000644964 5 6 -0.000407531 -0.000435371 -0.000018880 6 6 0.000121710 -0.000322087 0.000096509 7 1 -0.000027099 -0.000013118 -0.000022173 8 1 0.000003612 -0.000025500 0.000001726 9 1 -0.000048726 0.000051622 0.000045249 10 1 0.000069665 -0.000013337 0.000003126 11 1 0.000022082 0.000043304 0.000031863 12 1 -0.000031000 0.000036974 -0.000064215 13 1 0.000142841 0.000053559 -0.000059916 14 1 -0.000163371 -0.000050361 0.000006834 15 1 0.000016121 -0.000067487 0.000019920 16 1 0.000046428 -0.000010219 0.000008669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644964 RMS 0.000181192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.044947456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.83912 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518700 0.904384 0.671590 2 6 0 0.384007 0.166130 1.629462 3 6 0 0.094277 -0.986868 2.194682 4 6 0 -0.357302 -0.808681 -2.371216 5 6 0 0.338465 -0.323612 -1.364862 6 6 0 0.110959 1.032063 -0.742966 7 1 0 -0.711589 1.902336 1.056180 8 1 0 -1.468357 0.389701 0.586227 9 1 0 1.328087 0.641480 1.837508 10 1 0 -0.836614 -1.489748 2.007854 11 1 0 0.773544 -1.475324 2.867250 12 1 0 -0.174413 -1.791055 -2.763430 13 1 0 -1.138792 -0.244231 -2.846940 14 1 0 1.106064 -0.922450 -0.909550 15 1 0 1.054071 1.565493 -0.662428 16 1 0 -0.547648 1.621268 -1.371396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509111 0.000000 3 C 2.504473 1.316367 0.000000 4 C 3.495612 4.183923 4.591633 0.000000 5 C 2.527813 3.034451 3.629034 1.316104 0.000000 6 C 1.553622 2.540238 3.564567 2.501760 1.508763 7 H 1.086750 2.131523 3.208287 4.384310 3.452376 8 H 1.083529 2.137656 2.631329 3.378910 2.753211 9 H 2.199797 1.077278 2.073976 4.759922 3.487969 10 H 2.760170 2.091657 1.074407 4.457560 3.757112 11 H 3.486234 2.092422 1.073471 5.400439 4.407551 12 H 4.379872 4.841477 5.030088 1.073470 2.091034 13 H 3.752850 4.746102 5.243083 1.075009 2.094074 14 H 2.911560 2.855337 3.265596 2.071437 1.074767 15 H 2.165704 2.767663 3.949535 3.247865 2.138743 16 H 2.165307 3.462738 4.464455 2.634487 2.137241 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 2.161856 1.755454 0.000000 9 H 2.879722 2.522005 3.073955 0.000000 10 H 3.850251 3.525273 2.439764 3.042545 0.000000 11 H 4.445184 4.110253 3.702364 2.418418 1.825206 12 H 3.483347 5.340329 4.201213 5.416951 4.826431 13 H 2.759983 4.474885 3.506724 5.367870 5.021120 14 H 2.199569 3.891962 3.253726 3.168832 3.550643 15 H 1.086505 2.486891 3.050290 2.679284 4.476559 16 H 1.084366 2.449286 2.489328 3.843882 4.602309 11 12 13 14 15 11 H 0.000000 12 H 5.718641 0.000000 13 H 6.150169 1.824737 0.000000 14 H 3.831508 2.414740 3.041848 0.000000 15 H 4.667321 4.146058 3.585504 2.500726 0.000000 16 H 5.412998 3.704188 2.450871 3.068968 1.752498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4275836 2.0584762 1.7394670 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 218.6521190440 Hartrees. 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000124 0.000043 -0.000092 Rot= 1.000000 -0.000024 0.000089 0.000095 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692258233 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698773. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.94D-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= 1.35D-03 7.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081399 -0.000109892 0.000035428 2 6 -0.000046808 0.000254244 0.000288088 3 6 0.000277862 0.000153526 0.000245423 4 6 0.000122201 0.000403179 -0.000604310 5 6 -0.000395972 -0.000407328 -0.000026920 6 6 0.000094859 -0.000300077 0.000087755 7 1 -0.000022759 -0.000011680 -0.000019069 8 1 0.000002779 -0.000022306 0.000003826 9 1 -0.000040362 0.000045082 0.000037818 10 1 0.000060070 -0.000010137 0.000007741 11 1 0.000020448 0.000039873 0.000029987 12 1 -0.000026517 0.000035072 -0.000060912 13 1 0.000142190 0.000045173 -0.000051917 14 1 -0.000160040 -0.000041988 0.000001639 15 1 0.000012760 -0.000062306 0.000016896 16 1 0.000040688 -0.000010434 0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604310 RMS 0.000169626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.048919682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 7.97014 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519842 0.902775 0.672079 2 6 0 0.383375 0.169630 1.633379 3 6 0 0.098176 -0.984653 2.198305 4 6 0 -0.355635 -0.803707 -2.380463 5 6 0 0.333039 -0.328559 -1.364506 6 6 0 0.112064 1.027729 -0.741733 7 1 0 -0.715326 1.901437 1.053452 8 1 0 -1.468351 0.385971 0.586787 9 1 0 1.324288 0.650049 1.844055 10 1 0 -0.829461 -1.492617 2.009054 11 1 0 0.778076 -1.469052 2.873163 12 1 0 -0.177735 -1.786594 -2.773695 13 1 0 -1.125976 -0.230189 -2.863460 14 1 0 1.089555 -0.936017 -0.902090 15 1 0 1.057971 1.556022 -0.659607 16 1 0 -0.542414 1.620856 -1.370793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509106 0.000000 3 C 2.504734 1.316377 0.000000 4 C 3.501008 4.195765 4.604759 0.000000 5 C 2.528095 3.039414 3.630322 1.316133 0.000000 6 C 1.553636 2.539902 3.562822 2.501667 1.508706 7 H 1.086731 2.131341 3.209671 4.386224 3.452314 8 H 1.083528 2.138001 2.632414 3.384974 2.750110 9 H 2.199594 1.077267 2.073908 4.773060 3.497872 10 H 2.760664 2.091690 1.074408 4.468442 3.753310 11 H 3.486391 2.092398 1.073471 5.415586 4.410965 12 H 4.384415 4.854271 5.043810 1.073474 2.091069 13 H 3.761787 4.760205 5.262055 1.075004 2.094102 14 H 2.906772 2.854776 3.255402 2.071634 1.074779 15 H 2.165551 2.763140 3.942574 3.244680 2.138704 16 H 2.165520 3.462397 4.465142 2.633026 2.136978 6 7 8 9 10 6 C 0.000000 7 H 2.161164 0.000000 8 H 2.162067 1.755409 0.000000 9 H 2.880700 2.520129 3.073971 0.000000 10 H 3.847784 3.527860 2.441334 3.042511 0.000000 11 H 4.443530 4.111178 3.703385 2.418263 1.825217 12 H 3.483284 5.342062 4.204589 5.432947 4.835892 13 H 2.759860 4.478243 3.521517 5.379527 5.042126 14 H 2.199432 3.890101 3.241495 3.179940 3.530890 15 H 1.086544 2.489672 3.050381 2.675824 4.469714 16 H 1.084369 2.446546 2.492874 3.842173 4.604288 11 12 13 14 15 11 H 0.000000 12 H 5.735975 0.000000 13 H 6.170011 1.824723 0.000000 14 H 3.825399 2.415038 3.041996 0.000000 15 H 4.659385 4.143599 3.580104 2.504008 0.000000 16 H 5.413168 3.702950 2.448462 3.069300 1.752490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4611903 2.0507895 1.7346802 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 218.5988899118 Hartrees. 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000126 0.000046 -0.000088 Rot= 1.000000 -0.000022 0.000087 0.000103 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692309976 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698773. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 8.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.12D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069271 -0.000100966 0.000040282 2 6 -0.000032180 0.000221643 0.000254360 3 6 0.000249700 0.000149502 0.000246147 4 6 0.000134813 0.000380091 -0.000562529 5 6 -0.000382229 -0.000379285 -0.000035423 6 6 0.000071284 -0.000278055 0.000079271 7 1 -0.000018994 -0.000010475 -0.000016241 8 1 0.000002123 -0.000019527 0.000005467 9 1 -0.000032642 0.000039092 0.000031009 10 1 0.000051123 -0.000007340 0.000011815 11 1 0.000018861 0.000036680 0.000028230 12 1 -0.000022473 0.000033171 -0.000057532 13 1 0.000140591 0.000037121 -0.000043816 14 1 -0.000155918 -0.000033921 -0.000003566 15 1 0.000009751 -0.000057276 0.000014190 16 1 0.000035458 -0.000010455 0.000008337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562529 RMS 0.000158391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 12 Maximum DWI gradient std dev = 0.053311665 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.10116 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520890 0.901178 0.672675 2 6 0 0.382930 0.172905 1.637103 3 6 0 0.101935 -0.982330 2.202209 4 6 0 -0.353680 -0.798723 -2.389822 5 6 0 0.327436 -0.333440 -1.364215 6 6 0 0.112911 1.023409 -0.740540 7 1 0 -0.718676 1.900546 1.050952 8 1 0 -1.468373 0.382442 0.587703 9 1 0 1.321007 0.657939 1.849793 10 1 0 -0.822790 -1.494916 2.011161 11 1 0 0.782523 -1.462849 2.879143 12 1 0 -0.180631 -1.782063 -2.784091 13 1 0 -1.112610 -0.216253 -2.880104 14 1 0 1.072636 -0.949412 -0.894706 15 1 0 1.061542 1.546661 -0.657043 16 1 0 -0.537608 1.620343 -1.370109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509103 0.000000 3 C 2.504993 1.316386 0.000000 4 C 3.506638 4.207467 4.618229 0.000000 5 C 2.528411 3.044236 3.631981 1.316160 0.000000 6 C 1.553648 2.539577 3.561304 2.501600 1.508652 7 H 1.086714 2.131161 3.210883 4.388416 3.452256 8 H 1.083528 2.138333 2.633458 3.391658 2.747254 9 H 2.199399 1.077258 2.073841 4.785475 3.507116 10 H 2.761151 2.091723 1.074411 4.480334 3.750360 11 H 3.486548 2.092375 1.073471 5.430839 4.414607 12 H 4.389168 4.866873 5.057925 1.073477 2.091098 13 H 3.771077 4.774226 5.281278 1.074999 2.094132 14 H 2.901843 2.854005 3.245647 2.071824 1.074793 15 H 2.165385 2.758772 3.935984 3.241327 2.138641 16 H 2.165743 3.462049 4.465913 2.631639 2.136728 6 7 8 9 10 6 C 0.000000 7 H 2.161100 0.000000 8 H 2.162297 1.755359 0.000000 9 H 2.881474 2.518437 3.073990 0.000000 10 H 3.845693 3.530155 2.442843 3.042480 0.000000 11 H 4.442068 4.111971 3.704367 2.418113 1.825226 12 H 3.483237 5.344030 4.208605 5.448065 4.846572 13 H 2.759782 4.482100 3.537045 5.390606 5.063935 14 H 2.199286 3.888012 3.229257 3.190226 3.512019 15 H 1.086584 2.492320 3.050454 2.672336 4.463318 16 H 1.084372 2.443938 2.496347 3.840370 4.606424 11 12 13 14 15 11 H 0.000000 12 H 5.753415 0.000000 13 H 6.189867 1.824709 0.000000 14 H 3.819650 2.415318 3.042141 0.000000 15 H 4.651841 4.140982 3.574466 2.507386 0.000000 16 H 5.413406 3.701776 2.446180 3.069614 1.752476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4955461 2.0429777 1.7297872 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 218.5439133768 Hartrees. 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= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000129 0.000049 -0.000083 Rot= 1.000000 -0.000019 0.000085 0.000111 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692357907 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698739. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.44D-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= 1.36D-03 8.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058547 -0.000093381 0.000043460 2 6 -0.000019083 0.000191153 0.000222831 3 6 0.000222775 0.000144876 0.000245439 4 6 0.000143978 0.000357189 -0.000519804 5 6 -0.000366361 -0.000351342 -0.000044124 6 6 0.000050815 -0.000256105 0.000071073 7 1 -0.000015742 -0.000009469 -0.000013682 8 1 0.000001629 -0.000017109 0.000006692 9 1 -0.000025648 0.000033592 0.000024820 10 1 0.000042904 -0.000004884 0.000015327 11 1 0.000017304 0.000033694 0.000026556 12 1 -0.000018846 0.000031267 -0.000054070 13 1 0.000138040 0.000029429 -0.000035704 14 1 -0.000151002 -0.000026207 -0.000008691 15 1 0.000007075 -0.000052390 0.000011775 16 1 0.000030708 -0.000010314 0.000008101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519804 RMS 0.000147434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.058118385 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.23218 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521849 0.899579 0.673368 2 6 0 0.382674 0.175950 1.640627 3 6 0 0.105543 -0.979900 2.206407 4 6 0 -0.351452 -0.793733 -2.399268 5 6 0 0.321676 -0.338239 -1.364005 6 6 0 0.113506 1.019111 -0.739392 7 1 0 -0.721666 1.899643 1.048680 8 1 0 -1.468417 0.379083 0.588947 9 1 0 1.318263 0.665142 1.854706 10 1 0 -0.816625 -1.496646 2.014197 11 1 0 0.786880 -1.456708 2.885209 12 1 0 -0.183112 -1.777464 -2.794605 13 1 0 -1.098741 -0.202445 -2.896808 14 1 0 1.055357 -0.962600 -0.887452 15 1 0 1.064787 1.537429 -0.654730 16 1 0 -0.533226 1.619745 -1.369346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509103 0.000000 3 C 2.505249 1.316396 0.000000 4 C 3.512467 4.219002 4.632034 0.000000 5 C 2.528758 3.048922 3.634045 1.316186 0.000000 6 C 1.553658 2.539264 3.560034 2.501555 1.508601 7 H 1.086699 2.130982 3.211911 4.390862 3.452206 8 H 1.083529 2.138652 2.634456 3.398902 2.744632 9 H 2.199212 1.077249 2.073776 4.797140 3.515687 10 H 2.761632 2.091758 1.074414 4.493233 3.748317 11 H 3.486704 2.092353 1.073470 5.446194 4.418507 12 H 4.394103 4.879265 5.072430 1.073479 2.091123 13 H 3.780664 4.788120 5.300711 1.074992 2.094161 14 H 2.896800 2.853066 3.236420 2.072007 1.074810 15 H 2.165204 2.754554 3.929784 3.237817 2.138555 16 H 2.165975 3.461698 4.466787 2.630334 2.136490 6 7 8 9 10 6 C 0.000000 7 H 2.161029 0.000000 8 H 2.162545 1.755305 0.000000 9 H 2.882026 2.516939 3.074014 0.000000 10 H 3.844013 3.532141 2.444285 3.042452 0.000000 11 H 4.440816 4.112620 3.705309 2.417965 1.825235 12 H 3.483205 5.346213 4.213209 5.462283 4.858474 13 H 2.759744 4.486405 3.553213 5.401065 5.086504 14 H 2.199133 3.885724 3.217034 3.199702 3.494151 15 H 1.086626 2.494838 3.050512 2.668783 4.457409 16 H 1.084374 2.441454 2.499747 3.838462 4.608750 11 12 13 14 15 11 H 0.000000 12 H 5.770967 0.000000 13 H 6.209708 1.824694 0.000000 14 H 3.814341 2.415583 3.042283 0.000000 15 H 4.644702 4.138216 3.568603 2.510855 0.000000 16 H 5.413731 3.700672 2.444038 3.069906 1.752455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5306284 2.0350435 1.7247968 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 218.4871877334 Hartrees. 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= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000130 0.000053 -0.000078 Rot= 1.000000 -0.000017 0.000082 0.000118 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692402136 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-12 2.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049076 -0.000086839 0.000045144 2 6 -0.000007578 0.000162742 0.000193539 3 6 0.000197123 0.000139647 0.000242984 4 6 0.000149825 0.000334369 -0.000476309 5 6 -0.000348448 -0.000323601 -0.000052745 6 6 0.000033279 -0.000234297 0.000063178 7 1 -0.000012948 -0.000008625 -0.000011381 8 1 0.000001278 -0.000015002 0.000007547 9 1 -0.000019443 0.000028523 0.000019246 10 1 0.000035475 -0.000002711 0.000018256 11 1 0.000015766 0.000030884 0.000024927 12 1 -0.000015613 0.000029355 -0.000050522 13 1 0.000134551 0.000022120 -0.000027665 14 1 -0.000145308 -0.000018884 -0.000013649 15 1 0.000004714 -0.000047644 0.000009626 16 1 0.000026406 -0.000010037 0.000007824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476309 RMS 0.000136700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 13 Maximum DWI gradient std dev = 0.063386412 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.36320 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522721 0.897963 0.674146 2 6 0 0.382610 0.178757 1.643947 3 6 0 0.108992 -0.977361 2.210910 4 6 0 -0.348965 -0.788738 -2.408780 5 6 0 0.315777 -0.342942 -1.363891 6 6 0 0.113857 1.014846 -0.738291 7 1 0 -0.724323 1.898710 1.046633 8 1 0 -1.468477 0.375863 0.590492 9 1 0 1.316070 0.671655 1.858782 10 1 0 -0.810987 -1.497810 2.018181 11 1 0 0.791141 -1.450620 2.891378 12 1 0 -0.185185 -1.772798 -2.805221 13 1 0 -1.084418 -0.188782 -2.913511 14 1 0 1.037774 -0.975551 -0.880380 15 1 0 1.067711 1.528343 -0.652659 16 1 0 -0.529264 1.619075 -1.368507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509104 0.000000 3 C 2.505503 1.316405 0.000000 4 C 3.518463 4.230348 4.646163 0.000000 5 C 2.529134 3.053478 3.636543 1.316210 0.000000 6 C 1.553664 2.538963 3.559031 2.501530 1.508555 7 H 1.086684 2.130803 3.212747 4.393534 3.452164 8 H 1.083532 2.138958 2.635408 3.406646 2.742236 9 H 2.199029 1.077242 2.073713 4.808032 3.523580 10 H 2.762111 2.091794 1.074417 4.507131 3.747229 11 H 3.486860 2.092331 1.073470 5.461648 4.422695 12 H 4.399193 4.891427 5.087321 1.073482 2.091144 13 H 3.790488 4.801841 5.320317 1.074985 2.094191 14 H 2.891669 2.851998 3.227803 2.072185 1.074829 15 H 2.165009 2.750481 3.923993 3.234160 2.138449 16 H 2.166213 3.461345 4.467782 2.629114 2.136265 6 7 8 9 10 6 C 0.000000 7 H 2.160952 0.000000 8 H 2.162810 1.755247 0.000000 9 H 2.882340 2.515641 3.074045 0.000000 10 H 3.842775 3.533803 2.445657 3.042426 0.000000 11 H 4.439790 4.113116 3.706209 2.417820 1.825244 12 H 3.483187 5.348591 4.218347 5.475586 4.871597 13 H 2.759740 4.491106 3.569925 5.410866 5.109786 14 H 2.198976 3.883264 3.204852 3.208386 3.477402 15 H 1.086669 2.497228 3.050555 2.665133 4.452022 16 H 1.084375 2.439087 2.503074 3.836438 4.611291 11 12 13 14 15 11 H 0.000000 12 H 5.788631 0.000000 13 H 6.229502 1.824679 0.000000 14 H 3.809550 2.415832 3.042421 0.000000 15 H 4.637985 4.135312 3.562531 2.514406 0.000000 16 H 5.414159 3.699641 2.442044 3.070173 1.752427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5664126 2.0269899 1.7197184 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 218.4287146055 Hartrees. 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= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000132 0.000056 -0.000072 Rot= 1.000000 -0.000015 0.000079 0.000125 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692442754 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.09D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040726 -0.000081048 0.000045508 2 6 0.000002291 0.000136367 0.000166495 3 6 0.000172775 0.000133809 0.000238484 4 6 0.000152502 0.000311537 -0.000432204 5 6 -0.000328591 -0.000296165 -0.000061010 6 6 0.000018506 -0.000212687 0.000055605 7 1 -0.000010556 -0.000007908 -0.000009328 8 1 0.000001049 -0.000013155 0.000008070 9 1 -0.000014071 0.000023831 0.000014280 10 1 0.000028876 -0.000000772 0.000020584 11 1 0.000014239 0.000028218 0.000023309 12 1 -0.000012754 0.000027427 -0.000046884 13 1 0.000130154 0.000015211 -0.000019778 14 1 -0.000138870 -0.000011983 -0.000018360 15 1 0.000002652 -0.000043032 0.000007721 16 1 0.000022525 -0.000009651 0.000007509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432204 RMS 0.000126139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 13 Maximum DWI gradient std dev = 0.069179252 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.49422 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523511 0.896317 0.675000 2 6 0 0.382738 0.181320 1.647059 3 6 0 0.112274 -0.974715 2.215726 4 6 0 -0.346234 -0.783743 -2.418336 5 6 0 0.309759 -0.347536 -1.363887 6 6 0 0.113970 1.010623 -0.737243 7 1 0 -0.726671 1.897728 1.044809 8 1 0 -1.468547 0.372754 0.592312 9 1 0 1.314437 0.677474 1.862015 10 1 0 -0.805892 -1.498410 2.023124 11 1 0 0.795302 -1.444576 2.897664 12 1 0 -0.186863 -1.768066 -2.815927 13 1 0 -1.069694 -0.175282 -2.930154 14 1 0 1.019942 -0.988237 -0.873537 15 1 0 1.070319 1.519420 -0.650825 16 1 0 -0.525716 1.618346 -1.367596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509108 0.000000 3 C 2.505757 1.316414 0.000000 4 C 3.524593 4.241483 4.660604 0.000000 5 C 2.529539 3.057909 3.639503 1.316232 0.000000 6 C 1.553666 2.538676 3.558313 2.501523 1.508513 7 H 1.086672 2.130623 3.213379 4.396407 3.452132 8 H 1.083535 2.139251 2.636312 3.414831 2.740055 9 H 2.198852 1.077236 2.073652 4.818131 3.530788 10 H 2.762589 2.091831 1.074422 4.522013 3.747137 11 H 3.487016 2.092309 1.073469 5.477195 4.427196 12 H 4.404411 4.903345 5.102589 1.073484 2.091162 13 H 3.800497 4.815350 5.340058 1.074978 2.094219 14 H 2.886479 2.850841 3.219874 2.072356 1.074849 15 H 2.164800 2.746552 3.918631 3.230368 2.138325 16 H 2.166455 3.460993 4.468913 2.627985 2.136053 6 7 8 9 10 6 C 0.000000 7 H 2.160866 0.000000 8 H 2.163089 1.755187 0.000000 9 H 2.882403 2.514552 3.074085 0.000000 10 H 3.842007 3.535128 2.446955 3.042404 0.000000 11 H 4.439004 4.113450 3.707067 2.417677 1.825251 12 H 3.483180 5.351142 4.223969 5.487960 4.885931 13 H 2.759763 4.496150 3.587087 5.419978 5.133734 14 H 2.198818 3.880658 3.192739 3.216297 3.461877 15 H 1.086713 2.499493 3.050585 2.661359 4.447186 16 H 1.084376 2.436828 2.506325 3.834291 4.614071 11 12 13 14 15 11 H 0.000000 12 H 5.806411 0.000000 13 H 6.249222 1.824664 0.000000 14 H 3.805347 2.416069 3.042556 0.000000 15 H 4.631704 4.132280 3.556264 2.518031 0.000000 16 H 5.414704 3.698685 2.440206 3.070412 1.752391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6028736 2.0188209 1.7145611 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 218.3684996821 Hartrees. 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000132 0.000059 -0.000066 Rot= 1.000000 -0.000012 0.000077 0.000131 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692479835 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-08 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-12 2.08D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033383 -0.000075735 0.000044717 2 6 0.000010498 0.000111987 0.000141696 3 6 0.000149765 0.000127355 0.000231664 4 6 0.000152176 0.000288612 -0.000387639 5 6 -0.000306910 -0.000269139 -0.000068657 6 6 0.000006330 -0.000191322 0.000048374 7 1 -0.000008519 -0.000007284 -0.000007509 8 1 0.000000922 -0.000011522 0.000008298 9 1 -0.000009560 0.000019473 0.000009915 10 1 0.000023136 0.000000976 0.000022293 11 1 0.000012722 0.000025665 0.000021669 12 1 -0.000010247 0.000025475 -0.000043152 13 1 0.000124899 0.000008711 -0.000012111 14 1 -0.000131738 -0.000005527 -0.000022754 15 1 0.000000871 -0.000038550 0.000006039 16 1 0.000019037 -0.000009176 0.000007156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387639 RMS 0.000115703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 11 Maximum DWI gradient std dev = 0.075610960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.62524 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524221 0.894629 0.675919 2 6 0 0.383058 0.183633 1.649959 3 6 0 0.115384 -0.971959 2.220862 4 6 0 -0.343277 -0.778751 -2.427916 5 6 0 0.303644 -0.352006 -1.364006 6 6 0 0.113855 1.006450 -0.736249 7 1 0 -0.728736 1.896682 1.043205 8 1 0 -1.468621 0.369729 0.594379 9 1 0 1.313368 0.682597 1.864403 10 1 0 -0.801352 -1.498448 2.029033 11 1 0 0.799357 -1.438568 2.904082 12 1 0 -0.188158 -1.763270 -2.826706 13 1 0 -1.054624 -0.161963 -2.946680 14 1 0 1.001921 -1.000631 -0.866969 15 1 0 1.072616 1.510679 -0.649220 16 1 0 -0.522577 1.617568 -1.366614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509113 0.000000 3 C 2.506011 1.316424 0.000000 4 C 3.530826 4.252389 4.675343 0.000000 5 C 2.529972 3.062222 3.642947 1.316253 0.000000 6 C 1.553662 2.538403 3.557894 2.501529 1.508477 7 H 1.086662 2.130439 3.213801 4.399454 3.452111 8 H 1.083540 2.139531 2.637165 3.423401 2.738083 9 H 2.198678 1.077232 2.073592 4.827423 3.537311 10 H 2.763067 2.091870 1.074427 4.537862 3.748075 11 H 3.487173 2.092287 1.073468 5.492830 4.432034 12 H 4.409733 4.915002 5.118227 1.073486 2.091178 13 H 3.810635 4.828609 5.359898 1.074969 2.094246 14 H 2.881253 2.849631 3.212704 2.072521 1.074872 15 H 2.164578 2.742766 3.913713 3.226453 2.138184 16 H 2.166699 3.460644 4.470193 2.626948 2.135854 6 7 8 9 10 6 C 0.000000 7 H 2.160770 0.000000 8 H 2.163381 1.755123 0.000000 9 H 2.882205 2.513675 3.074135 0.000000 10 H 3.841733 3.536105 2.448176 3.042384 0.000000 11 H 4.438473 4.113615 3.707882 2.417536 1.825257 12 H 3.483184 5.353847 4.230023 5.499395 4.901463 13 H 2.759808 4.501489 3.604607 5.428369 5.158301 14 H 2.198664 3.877932 3.180723 3.223452 3.447672 15 H 1.086757 2.501633 3.050604 2.657439 4.442931 16 H 1.084376 2.434673 2.509501 3.832015 4.617109 11 12 13 14 15 11 H 0.000000 12 H 5.824307 0.000000 13 H 6.268843 1.824649 0.000000 14 H 3.801795 2.416294 3.042687 0.000000 15 H 4.625871 4.129132 3.549818 2.521723 0.000000 16 H 5.415379 3.697806 2.438527 3.070620 1.752347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6399848 2.0105410 1.7093344 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 218.3065558239 Hartrees. 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000132 0.000062 -0.000059 Rot= 1.000000 -0.000010 0.000073 0.000137 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692513433 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.06D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026946 -0.000070645 0.000042924 2 6 0.000017026 0.000089563 0.000119125 3 6 0.000128119 0.000120272 0.000222281 4 6 0.000149017 0.000265523 -0.000342753 5 6 -0.000283541 -0.000242622 -0.000075439 6 6 -0.000003404 -0.000170245 0.000041510 7 1 -0.000006790 -0.000006721 -0.000005911 8 1 0.000000878 -0.000010059 0.000008266 9 1 -0.000005922 0.000015412 0.000006143 10 1 0.000018270 0.000002563 0.000023366 11 1 0.000011213 0.000023199 0.000019977 12 1 -0.000008074 0.000023493 -0.000039325 13 1 0.000118843 0.000002626 -0.000004727 14 1 -0.000123966 0.000000467 -0.000026768 15 1 -0.000000641 -0.000034195 0.000004565 16 1 0.000015918 -0.000008631 0.000006766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342753 RMS 0.000105350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 15 Maximum DWI gradient std dev = 0.082854103 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.75627 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524853 0.892887 0.676894 2 6 0 0.383567 0.185692 1.652646 3 6 0 0.118314 -0.969095 2.226322 4 6 0 -0.340110 -0.773764 -2.437499 5 6 0 0.297455 -0.356343 -1.364259 6 6 0 0.113520 1.002336 -0.735315 7 1 0 -0.730538 1.895555 1.041817 8 1 0 -1.468692 0.366764 0.596671 9 1 0 1.312866 0.687022 1.865945 10 1 0 -0.797373 -1.497928 2.035912 11 1 0 0.803300 -1.432590 2.910645 12 1 0 -0.189080 -1.758412 -2.837544 13 1 0 -1.039267 -0.148841 -2.963038 14 1 0 0.983772 -1.012708 -0.860715 15 1 0 1.074606 1.502137 -0.647839 16 1 0 -0.519845 1.616750 -1.365565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509120 0.000000 3 C 2.506266 1.316433 0.000000 4 C 3.537131 4.263045 4.690366 0.000000 5 C 2.530429 3.066421 3.646893 1.316272 0.000000 6 C 1.553651 2.538147 3.557788 2.501548 1.508447 7 H 1.086655 2.130252 3.214004 4.402651 3.452103 8 H 1.083546 2.139798 2.637967 3.432301 2.736312 9 H 2.198507 1.077230 2.073535 4.835892 3.543147 10 H 2.763547 2.091910 1.074432 4.554658 3.750070 11 H 3.487331 2.092265 1.073467 5.508547 4.437228 12 H 4.415133 4.926385 5.134224 1.073488 2.091191 13 H 3.820854 4.841581 5.379802 1.074961 2.094272 14 H 2.876018 2.848401 3.206356 2.072681 1.074897 15 H 2.164341 2.739123 3.909256 3.222426 2.138030 16 H 2.166943 3.460300 4.471632 2.626006 2.135668 6 7 8 9 10 6 C 0.000000 7 H 2.160665 0.000000 8 H 2.163685 1.755057 0.000000 9 H 2.881737 2.513015 3.074197 0.000000 10 H 3.841971 3.536724 2.449318 3.042368 0.000000 11 H 4.438207 4.113603 3.708652 2.417397 1.825262 12 H 3.483197 5.356686 4.236462 5.509882 4.918175 13 H 2.759869 4.507075 3.622400 5.436016 5.183440 14 H 2.198514 3.875110 3.168832 3.229869 3.434874 15 H 1.086803 2.503650 3.050613 2.653355 4.439281 16 H 1.084376 2.432614 2.512597 3.829606 4.620420 11 12 13 14 15 11 H 0.000000 12 H 5.842316 0.000000 13 H 6.288340 1.824633 0.000000 14 H 3.798951 2.416508 3.042814 0.000000 15 H 4.620502 4.125880 3.543209 2.525472 0.000000 16 H 5.416194 3.697005 2.437013 3.070796 1.752296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6777196 2.0021554 1.7040476 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 218.2429030688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000132 0.000065 -0.000052 Rot= 1.000000 -0.000008 0.000070 0.000142 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692543586 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.04D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021332 -0.000065545 0.000040269 2 6 0.000021870 0.000069064 0.000098760 3 6 0.000107863 0.000112542 0.000210119 4 6 0.000143206 0.000242211 -0.000297683 5 6 -0.000258634 -0.000216714 -0.000081134 6 6 -0.000010843 -0.000149495 0.000035038 7 1 -0.000005330 -0.000006191 -0.000004522 8 1 0.000000899 -0.000008727 0.000008002 9 1 -0.000003159 0.000011620 0.000002960 10 1 0.000014280 0.000004015 0.000023787 11 1 0.000009716 0.000020795 0.000018207 12 1 -0.000006216 0.000021474 -0.000035401 13 1 0.000112049 -0.000003040 0.000002322 14 1 -0.000115621 0.000005986 -0.000030349 15 1 -0.000001896 -0.000029965 0.000003285 16 1 0.000013147 -0.000008031 0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297683 RMS 0.000095045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 15 Maximum DWI gradient std dev = 0.091185649 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 8.88729 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525410 0.891081 0.677915 2 6 0 0.384264 0.187491 1.655117 3 6 0 0.121061 -0.966121 2.232111 4 6 0 -0.336753 -0.768787 -2.447066 5 6 0 0.291212 -0.360535 -1.364656 6 6 0 0.112972 0.998288 -0.734442 7 1 0 -0.732098 1.894334 1.040641 8 1 0 -1.468755 0.363837 0.599162 9 1 0 1.312928 0.690745 1.866644 10 1 0 -0.793963 -1.496850 2.043758 11 1 0 0.807125 -1.426635 2.917363 12 1 0 -0.189644 -1.753494 -2.848427 13 1 0 -1.023681 -0.135930 -2.979179 14 1 0 0.965558 -1.024446 -0.854812 15 1 0 1.076295 1.493814 -0.646678 16 1 0 -0.517515 1.615900 -1.364451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509129 0.000000 3 C 2.506521 1.316442 0.000000 4 C 3.543481 4.273434 4.705660 0.000000 5 C 2.530912 3.070509 3.651359 1.316290 0.000000 6 C 1.553634 2.537910 3.558006 2.501576 1.508423 7 H 1.086650 2.130061 3.213982 4.405975 3.452109 8 H 1.083554 2.140052 2.638717 3.441478 2.734737 9 H 2.198339 1.077229 2.073479 4.843529 3.548295 10 H 2.764029 2.091952 1.074438 4.572376 3.753146 11 H 3.487490 2.092243 1.073466 5.524339 4.442795 12 H 4.420588 4.937479 5.150569 1.073490 2.091203 13 H 3.831104 4.854236 5.399740 1.074952 2.094296 14 H 2.870798 2.847181 3.200886 2.072836 1.074923 15 H 2.164092 2.735626 3.905276 3.218301 2.137863 16 H 2.167184 3.459964 4.473240 2.625159 2.135495 6 7 8 9 10 6 C 0.000000 7 H 2.160547 0.000000 8 H 2.163998 1.754990 0.000000 9 H 2.880994 2.512576 3.074271 0.000000 10 H 3.842739 3.536976 2.450379 3.042355 0.000000 11 H 4.438218 4.113408 3.709378 2.417259 1.825267 12 H 3.483218 5.359641 4.243240 5.519413 4.936045 13 H 2.759941 4.512864 3.640382 5.442897 5.209104 14 H 2.198373 3.872216 3.157095 3.235563 3.423564 15 H 1.086848 2.505543 3.050614 2.649095 4.436257 16 H 1.084376 2.430647 2.515611 3.827063 4.624016 11 12 13 14 15 11 H 0.000000 12 H 5.860437 0.000000 13 H 6.307692 1.824617 0.000000 14 H 3.796862 2.416713 3.042937 0.000000 15 H 4.615611 4.122536 3.536457 2.529271 0.000000 16 H 5.417161 3.696282 2.435664 3.070939 1.752237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7160517 1.9936702 1.6987097 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 218.1775683376 Hartrees. 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000131 0.000068 -0.000045 Rot= 1.000000 -0.000005 0.000067 0.000147 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692570319 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.08D-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= 1.36D-03 8.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.02D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016469 -0.000060228 0.000036878 2 6 0.000025034 0.000050474 0.000080581 3 6 0.000089026 0.000104147 0.000194991 4 6 0.000134923 0.000218633 -0.000252560 5 6 -0.000232356 -0.000191507 -0.000085542 6 6 -0.000016116 -0.000129108 0.000028985 7 1 -0.000004105 -0.000005668 -0.000003332 8 1 0.000000967 -0.000007490 0.000007535 9 1 -0.000001267 0.000008080 0.000000364 10 1 0.000011163 0.000005346 0.000023540 11 1 0.000008235 0.000018431 0.000016336 12 1 -0.000004657 0.000019411 -0.000031381 13 1 0.000104590 -0.000008287 0.000008987 14 1 -0.000106769 0.000011020 -0.000033449 15 1 -0.000002905 -0.000025863 0.000002187 16 1 0.000010707 -0.000007391 0.000005879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252560 RMS 0.000084764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.101042228 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 9.01831 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525894 0.889201 0.678975 2 6 0 0.385146 0.189025 1.657372 3 6 0 0.123618 -0.963037 2.238231 4 6 0 -0.333223 -0.763822 -2.456599 5 6 0 0.284941 -0.364573 -1.365206 6 6 0 0.112220 0.994314 -0.733635 7 1 0 -0.733432 1.893006 1.039675 8 1 0 -1.468806 0.360929 0.601830 9 1 0 1.313548 0.693761 1.866504 10 1 0 -0.791123 -1.495213 2.052571 11 1 0 0.810826 -1.420697 2.924246 12 1 0 -0.189859 -1.748519 -2.859339 13 1 0 -1.007930 -0.123246 -2.995056 14 1 0 0.947344 -1.035823 -0.849292 15 1 0 1.077685 1.485729 -0.645732 16 1 0 -0.515586 1.615024 -1.363276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509139 0.000000 3 C 2.506777 1.316451 0.000000 4 C 3.549849 4.283541 4.721209 0.000000 5 C 2.531418 3.074490 3.656356 1.316307 0.000000 6 C 1.553610 2.537694 3.558558 2.501612 1.508405 7 H 1.086647 2.129863 3.213729 4.409403 3.452130 8 H 1.083562 2.140293 2.639414 3.450884 2.733352 9 H 2.198174 1.077230 2.073426 4.850321 3.552753 10 H 2.764515 2.091996 1.074445 4.590993 3.757321 11 H 3.487649 2.092219 1.073464 5.540201 4.448748 12 H 4.426076 4.948271 5.167249 1.073491 2.091214 13 H 3.841342 4.866545 5.419681 1.074943 2.094317 14 H 2.865614 2.845995 3.196345 2.072986 1.074952 15 H 2.163830 2.732278 3.901787 3.214091 2.137686 16 H 2.167421 3.459639 4.475023 2.624408 2.135334 6 7 8 9 10 6 C 0.000000 7 H 2.160418 0.000000 8 H 2.164321 1.754920 0.000000 9 H 2.879973 2.512362 3.074357 0.000000 10 H 3.844049 3.536851 2.451360 3.042346 0.000000 11 H 4.438516 4.113025 3.710058 2.417123 1.825270 12 H 3.483246 5.362694 4.250314 5.527979 4.955052 13 H 2.760019 4.518814 3.658473 5.448993 5.235250 14 H 2.198241 3.869269 3.145544 3.240542 3.413813 15 H 1.086894 2.507313 3.050607 2.644651 4.433881 16 H 1.084375 2.428766 2.518536 3.824387 4.627905 11 12 13 14 15 11 H 0.000000 12 H 5.878665 0.000000 13 H 6.326879 1.824601 0.000000 14 H 3.795571 2.416910 3.043057 0.000000 15 H 4.611212 4.119112 3.529577 2.533111 0.000000 16 H 5.418286 3.695636 2.434480 3.071047 1.752170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7549554 1.9850911 1.6933298 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 218.1105840182 Hartrees. 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000129 0.000071 -0.000037 Rot= 1.000000 -0.000003 0.000063 0.000151 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692593641 A.U. after 9 cycles NFock= 9 Conv=0.75D-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=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.07D-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= 1.36D-03 8.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.01D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012304 -0.000054509 0.000032869 2 6 0.000026528 0.000033788 0.000064570 3 6 0.000071634 0.000095063 0.000176740 4 6 0.000124350 0.000194756 -0.000207513 5 6 -0.000204886 -0.000167093 -0.000088488 6 6 -0.000019339 -0.000109124 0.000023381 7 1 -0.000003085 -0.000005129 -0.000002331 8 1 0.000001067 -0.000006319 0.000006887 9 1 -0.000000235 0.000004778 -0.000001646 10 1 0.000008911 0.000006563 0.000022610 11 1 0.000006776 0.000016087 0.000014346 12 1 -0.000003383 0.000017300 -0.000027266 13 1 0.000096537 -0.000013109 0.000015225 14 1 -0.000097480 0.000015558 -0.000036029 15 1 -0.000003675 -0.000021893 0.000001265 16 1 0.000008584 -0.000006718 0.000005380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207513 RMS 0.000074498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.113127377 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 9.14933 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526305 0.887238 0.680064 2 6 0 0.386207 0.190288 1.659408 3 6 0 0.125981 -0.959843 2.244683 4 6 0 -0.329540 -0.758874 -2.466079 5 6 0 0.278665 -0.368445 -1.365916 6 6 0 0.111269 0.990422 -0.732896 7 1 0 -0.734555 1.891560 1.038916 8 1 0 -1.468838 0.358021 0.604654 9 1 0 1.314722 0.696061 1.865527 10 1 0 -0.788856 -1.493014 2.062348 11 1 0 0.814395 -1.414772 2.931304 12 1 0 -0.189738 -1.743491 -2.870266 13 1 0 -0.992077 -0.110805 -3.010629 14 1 0 0.929198 -1.046818 -0.844186 15 1 0 1.078779 1.477905 -0.645000 16 1 0 -0.514059 1.614126 -1.362041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509150 0.000000 3 C 2.507034 1.316459 0.000000 4 C 3.556208 4.293349 4.736999 0.000000 5 C 2.531946 3.078365 3.661897 1.316323 0.000000 6 C 1.553577 2.537503 3.559455 2.501654 1.508395 7 H 1.086648 2.129658 3.213238 4.412915 3.452167 8 H 1.083571 2.140521 2.640058 3.460471 2.732155 9 H 2.198011 1.077233 2.073374 4.856258 3.556517 10 H 2.765003 2.092042 1.074451 4.610486 3.762612 11 H 3.487809 2.092195 1.073463 5.556125 4.455099 12 H 4.431575 4.958746 5.184253 1.073491 2.091225 13 H 3.851526 4.878481 5.439598 1.074934 2.094337 14 H 2.860490 2.844864 3.192778 2.073130 1.074981 15 H 2.163556 2.729086 3.898808 3.209808 2.137500 16 H 2.167650 3.459328 4.476988 2.623752 2.135185 6 7 8 9 10 6 C 0.000000 7 H 2.160274 0.000000 8 H 2.164650 1.754849 0.000000 9 H 2.878671 2.512377 3.074455 0.000000 10 H 3.845915 3.536340 2.452259 3.042339 0.000000 11 H 4.439111 4.112446 3.710693 2.416987 1.825273 12 H 3.483279 5.365829 4.257643 5.535571 4.975174 13 H 2.760099 4.524887 3.676598 5.454288 5.261834 14 H 2.198122 3.866292 3.134212 3.244812 3.405692 15 H 1.086940 2.508956 3.050594 2.640018 4.432172 16 H 1.084374 2.426970 2.521367 3.821581 4.632091 11 12 13 14 15 11 H 0.000000 12 H 5.896995 0.000000 13 H 6.345884 1.824586 0.000000 14 H 3.795115 2.417099 3.043172 0.000000 15 H 4.607323 4.115620 3.522591 2.536981 0.000000 16 H 5.419578 3.695066 2.433461 3.071122 1.752095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7944068 1.9764244 1.6879164 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 218.0419858352 Hartrees. 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS.chk" B after Tr= 0.000126 0.000074 -0.000029 Rot= 1.000000 -0.000001 0.000059 0.000155 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692613548 A.U. after 9 cycles NFock= 9 Conv=0.74D-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=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.07D-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= 1.36D-03 8.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 1.99D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008794 -0.000048227 0.000028344 2 6 0.000026367 0.000019022 0.000050722 3 6 0.000055723 0.000085267 0.000155224 4 6 0.000111675 0.000170561 -0.000162677 5 6 -0.000176421 -0.000143562 -0.000089810 6 6 -0.000020608 -0.000089587 0.000018255 7 1 -0.000002246 -0.000004556 -0.000001510 8 1 0.000001186 -0.000005185 0.000006080 9 1 -0.000000054 0.000001712 -0.000003068 10 1 0.000007517 0.000007670 0.000020981 11 1 0.000005347 0.000013747 0.000012221 12 1 -0.000002381 0.000015136 -0.000023061 13 1 0.000087960 -0.000017501 0.000020992 14 1 -0.000087825 0.000019588 -0.000038050 15 1 -0.000004213 -0.000018062 0.000000512 16 1 0.000006769 -0.000006022 0.000004846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176421 RMS 0.000064257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 19 Maximum DWI gradient std dev = 0.128644706 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 9.28035 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001389 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.682983 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00001 0.11094 3 -0.00003 0.24000 4 -0.00006 0.37040 5 -0.00011 0.50130 6 -0.00017 0.63229 7 -0.00024 0.76331 8 -0.00032 0.89434 9 -0.00042 1.02538 10 -0.00054 1.15641 11 -0.00066 1.28745 12 -0.00080 1.41848 13 -0.00095 1.54952 14 -0.00111 1.68056 15 -0.00129 1.81159 16 -0.00147 1.94263 17 -0.00166 2.07367 18 -0.00186 2.20471 19 -0.00207 2.33574 20 -0.00228 2.46678 21 -0.00250 2.59782 22 -0.00273 2.72886 23 -0.00296 2.85990 24 -0.00320 2.99093 25 -0.00343 3.12197 26 -0.00367 3.25301 27 -0.00391 3.38405 28 -0.00415 3.51509 29 -0.00439 3.64612 30 -0.00463 3.77716 31 -0.00486 3.90820 32 -0.00509 4.03924 33 -0.00532 4.17028 34 -0.00555 4.30131 35 -0.00577 4.43235 36 -0.00598 4.56339 37 -0.00619 4.69443 38 -0.00640 4.82546 39 -0.00659 4.95650 40 -0.00678 5.08753 41 -0.00697 5.21857 42 -0.00714 5.34960 43 -0.00731 5.48064 44 -0.00747 5.61167 45 -0.00763 5.74271 46 -0.00777 5.87374 47 -0.00791 6.00477 48 -0.00805 6.13580 49 -0.00817 6.26683 50 -0.00829 6.39786 51 -0.00840 6.52889 52 -0.00851 6.65991 53 -0.00861 6.79094 54 -0.00870 6.92196 55 -0.00879 7.05299 56 -0.00888 7.18401 57 -0.00895 7.31503 58 -0.00903 7.44605 59 -0.00910 7.57708 60 -0.00916 7.70810 61 -0.00922 7.83912 62 -0.00928 7.97014 63 -0.00933 8.10116 64 -0.00938 8.23218 65 -0.00942 8.36320 66 -0.00946 8.49422 67 -0.00950 8.62524 68 -0.00953 8.75627 69 -0.00956 8.88729 70 -0.00959 9.01831 71 -0.00961 9.14933 72 -0.00963 9.28035 -------------------------------------------------------------------------- Total number of points: 71 Total number of gradient calculations: 73 Total number of Hessian calculations: 72 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526305 0.887238 0.680064 2 6 0 0.386207 0.190288 1.659408 3 6 0 0.125981 -0.959843 2.244683 4 6 0 -0.329540 -0.758874 -2.466079 5 6 0 0.278665 -0.368445 -1.365916 6 6 0 0.111269 0.990422 -0.732896 7 1 0 -0.734555 1.891560 1.038916 8 1 0 -1.468838 0.358021 0.604654 9 1 0 1.314722 0.696061 1.865527 10 1 0 -0.788856 -1.493014 2.062348 11 1 0 0.814395 -1.414772 2.931304 12 1 0 -0.189738 -1.743491 -2.870266 13 1 0 -0.992077 -0.110805 -3.010629 14 1 0 0.929198 -1.046818 -0.844186 15 1 0 1.078779 1.477905 -0.645000 16 1 0 -0.514059 1.614126 -1.362041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509150 0.000000 3 C 2.507034 1.316459 0.000000 4 C 3.556208 4.293349 4.736999 0.000000 5 C 2.531946 3.078365 3.661897 1.316323 0.000000 6 C 1.553577 2.537503 3.559455 2.501654 1.508395 7 H 1.086648 2.129658 3.213238 4.412915 3.452167 8 H 1.083571 2.140521 2.640058 3.460471 2.732155 9 H 2.198011 1.077233 2.073374 4.856258 3.556517 10 H 2.765003 2.092042 1.074451 4.610486 3.762612 11 H 3.487809 2.092195 1.073463 5.556125 4.455099 12 H 4.431575 4.958746 5.184253 1.073491 2.091225 13 H 3.851526 4.878481 5.439598 1.074934 2.094337 14 H 2.860490 2.844864 3.192778 2.073130 1.074981 15 H 2.163556 2.729086 3.898808 3.209808 2.137500 16 H 2.167650 3.459328 4.476988 2.623752 2.135185 6 7 8 9 10 6 C 0.000000 7 H 2.160274 0.000000 8 H 2.164650 1.754849 0.000000 9 H 2.878671 2.512377 3.074455 0.000000 10 H 3.845915 3.536340 2.452259 3.042339 0.000000 11 H 4.439111 4.112446 3.710693 2.416987 1.825273 12 H 3.483279 5.365829 4.257643 5.535571 4.975174 13 H 2.760099 4.524887 3.676598 5.454288 5.261834 14 H 2.198122 3.866292 3.134212 3.244812 3.405692 15 H 1.086940 2.508956 3.050594 2.640018 4.432172 16 H 1.084374 2.426970 2.521367 3.821581 4.632091 11 12 13 14 15 11 H 0.000000 12 H 5.896995 0.000000 13 H 6.345884 1.824586 0.000000 14 H 3.795115 2.417099 3.043172 0.000000 15 H 4.607323 4.115620 3.522591 2.536981 0.000000 16 H 5.419578 3.695066 2.433461 3.071122 1.752095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7944068 1.9764244 1.6879164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17318 -11.16844 -11.16824 -11.16772 -11.15848 Alpha occ. eigenvalues -- -11.15413 -1.09980 -1.04962 -0.97675 -0.86568 Alpha occ. eigenvalues -- -0.76650 -0.74685 -0.65353 -0.63731 -0.59999 Alpha occ. eigenvalues -- -0.59634 -0.54887 -0.52209 -0.50758 -0.47383 Alpha occ. eigenvalues -- -0.46444 -0.36955 -0.35250 Alpha virt. eigenvalues -- 0.18493 0.19563 0.29143 0.30094 0.30558 Alpha virt. eigenvalues -- 0.31034 0.33366 0.36062 0.36349 0.37439 Alpha virt. eigenvalues -- 0.38097 0.38875 0.43638 0.50428 0.52546 Alpha virt. eigenvalues -- 0.59902 0.60617 0.86484 0.87543 0.94219 Alpha virt. eigenvalues -- 0.94837 0.96892 1.01334 1.02918 1.04108 Alpha virt. eigenvalues -- 1.09027 1.10095 1.11551 1.11936 1.14178 Alpha virt. eigenvalues -- 1.17364 1.19464 1.29446 1.31554 1.34778 Alpha virt. eigenvalues -- 1.34908 1.38401 1.39947 1.40468 1.43537 Alpha virt. eigenvalues -- 1.44731 1.53193 1.59813 1.64028 1.65511 Alpha virt. eigenvalues -- 1.74201 1.76929 2.00749 2.08909 2.33326 Alpha virt. eigenvalues -- 2.48622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455308 0.270556 -0.079351 0.000420 -0.091957 0.248822 2 C 0.270556 5.289740 0.541843 0.000187 -0.000754 -0.091276 3 C -0.079351 0.541843 5.195397 0.000062 0.000198 0.000491 4 C 0.000420 0.000187 0.000062 5.196514 0.543787 -0.080821 5 C -0.091957 -0.000754 0.000198 0.543787 5.290626 0.266666 6 C 0.248822 -0.091276 0.000491 -0.080821 0.266666 5.462341 7 H 0.386549 -0.048405 0.001174 -0.000026 0.004137 -0.044782 8 H 0.388845 -0.048954 0.001799 0.001048 -0.000296 -0.041718 9 H -0.040469 0.397856 -0.041091 0.000001 0.000151 0.000127 10 H -0.001819 -0.054325 0.399438 0.000007 0.000089 0.000002 11 H 0.002586 -0.051589 0.395952 0.000000 0.000004 -0.000072 12 H -0.000070 0.000001 0.000001 0.396775 -0.051684 0.002661 13 H 0.000019 -0.000002 -0.000001 0.399767 -0.054816 -0.001868 14 H -0.001396 0.004082 0.001568 -0.039283 0.395443 -0.039336 15 H -0.048348 -0.001291 0.000175 0.000995 -0.047861 0.384022 16 H -0.037736 0.003550 -0.000049 0.001854 -0.050318 0.393758 7 8 9 10 11 12 1 C 0.386549 0.388845 -0.040469 -0.001819 0.002586 -0.000070 2 C -0.048405 -0.048954 0.397856 -0.054325 -0.051589 0.000001 3 C 0.001174 0.001799 -0.041091 0.399438 0.395952 0.000001 4 C -0.000026 0.001048 0.000001 0.000007 0.000000 0.396775 5 C 0.004137 -0.000296 0.000151 0.000089 0.000004 -0.051684 6 C -0.044782 -0.041718 0.000127 0.000002 -0.000072 0.002661 7 H 0.504546 -0.021916 -0.000737 0.000054 -0.000062 0.000001 8 H -0.021916 0.489759 0.002210 0.002256 0.000056 -0.000012 9 H -0.000737 0.002210 0.460523 0.002296 -0.002089 0.000000 10 H 0.000054 0.002256 0.002296 0.464643 -0.021377 0.000000 11 H -0.000062 0.000056 -0.002089 -0.021377 0.466671 0.000000 12 H 0.000001 -0.000012 0.000000 0.000000 0.000000 0.467771 13 H -0.000002 0.000059 0.000000 0.000000 0.000000 -0.021979 14 H 0.000011 0.000294 0.000067 0.000039 0.000034 -0.001957 15 H -0.000536 0.003157 0.001846 0.000006 0.000001 -0.000064 16 H -0.002075 -0.000867 -0.000039 -0.000001 0.000001 0.000056 13 14 15 16 1 C 0.000019 -0.001396 -0.048348 -0.037736 2 C -0.000002 0.004082 -0.001291 0.003550 3 C -0.000001 0.001568 0.000175 -0.000049 4 C 0.399767 -0.039283 0.000995 0.001854 5 C -0.054816 0.395443 -0.047861 -0.050318 6 C -0.001868 -0.039336 0.384022 0.393758 7 H -0.000002 0.000011 -0.000536 -0.002075 8 H 0.000059 0.000294 0.003157 -0.000867 9 H 0.000000 0.000067 0.001846 -0.000039 10 H 0.000000 0.000039 0.000006 -0.000001 11 H 0.000000 0.000034 0.000001 0.000001 12 H -0.021979 -0.001957 -0.000064 0.000056 13 H 0.472725 0.002197 0.000071 0.002383 14 H 0.002197 0.442229 -0.000260 0.002170 15 H 0.000071 -0.000260 0.513920 -0.023270 16 H 0.002383 0.002170 -0.023270 0.491844 Mulliken charges: 1 1 C -0.451960 2 C -0.211218 3 C -0.417605 4 C -0.421285 5 C -0.203416 6 C -0.459016 7 H 0.222068 8 H 0.224281 9 H 0.219347 10 H 0.208693 11 H 0.209886 12 H 0.208502 13 H 0.201445 14 H 0.234100 15 H 0.217437 16 H 0.218740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005611 2 C 0.008130 3 C 0.000974 4 C -0.011338 5 C 0.030684 6 C -0.022839 APT charges: 1 1 C -0.835990 2 C -0.576187 3 C -0.907819 4 C -0.943672 5 C -0.440140 6 C -0.914300 7 H 0.499238 8 H 0.356322 9 H 0.471954 10 H 0.351778 11 H 0.640068 12 H 0.583350 13 H 0.496539 14 H 0.333292 15 H 0.413922 16 H 0.471645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019569 2 C -0.104233 3 C 0.084026 4 C 0.136217 5 C -0.106848 6 C -0.028733 Electronic spatial extent (au): = 762.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0356 Y= 0.2976 Z= 0.1467 Tot= 0.3337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7260 YY= -37.4343 ZZ= -40.5444 XY= -0.0578 XZ= 2.2040 YZ= -0.5802 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1756 YY= 1.4673 ZZ= -1.6428 XY= -0.0578 XZ= 2.2040 YZ= -0.5802 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2475 YYY= -0.8098 ZZZ= -4.1169 XYY= 0.4523 XXY= 0.9363 XXZ= 2.9027 XZZ= -1.3751 YZZ= -5.4748 YYZ= 0.3317 XYZ= 1.6319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.8533 YYYY= -217.0981 ZZZZ= -758.8702 XXXY= 7.4069 XXXZ= -21.3730 YYYX= 4.2658 YYYZ= -1.3265 ZZZX= 6.2435 ZZZY= -11.2955 XXYY= -51.9107 XXZZ= -137.3882 YYZZ= -145.9279 XXYZ= -4.8071 YYXZ= -8.2756 ZZXY= -0.7373 N-N= 2.180419858352D+02 E-N=-9.743086242480D+02 KE= 2.312822588372D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.628 3.221 52.224 10.311 -3.098 48.857 This type of calculation cannot be archived. THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 9 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:09:07 2013.