Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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 02-Dec-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recorrect=never,calcfc) rhf/3-21g geom=con nectivity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,131=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,131=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=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; --------------- JS_CHAIR_ts_IRC --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41261 -0.00004 -0.27756 H 1.80458 -0.00013 -1.27949 C 0.97715 -1.20615 0.25681 C 0.97712 1.20619 0.25667 H 0.82309 1.2784 1.31737 H 1.30069 2.12568 -0.19896 H 0.82275 -1.27821 1.31745 H 1.30059 -2.12574 -0.1987 C -1.41261 -0.00004 0.27756 H -1.80458 -0.00013 1.27949 C -0.97715 -1.20615 -0.25681 C -0.97712 1.20619 -0.25667 H -0.82309 1.2784 -1.31737 H -1.30069 2.12568 0.19896 H -0.82275 -1.27821 -1.31745 H -1.30059 -2.12574 0.1987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412614 -0.000040 -0.277556 2 1 0 1.804584 -0.000125 -1.279486 3 6 0 0.977153 -1.206150 0.256806 4 6 0 0.977123 1.206191 0.256666 5 1 0 0.823086 1.278396 1.317366 6 1 0 1.300691 2.125675 -0.198963 7 1 0 0.822745 -1.278214 1.317446 8 1 0 1.300585 -2.125739 -0.198695 9 6 0 -1.412614 -0.000040 0.277556 10 1 0 -1.804583 -0.000125 1.279486 11 6 0 -0.977153 -1.206150 -0.256806 12 6 0 -0.977123 1.206191 -0.256667 13 1 0 -0.823086 1.278396 -1.317367 14 1 0 -1.300691 2.125675 0.198963 15 1 0 -0.822745 -1.278214 -1.317446 16 1 0 -1.300585 -2.125739 0.198695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389198 2.121163 0.000000 4 C 1.389258 2.121239 2.412341 0.000000 5 H 2.127374 3.056402 2.705826 1.074256 0.000000 6 H 2.130110 2.437307 3.378381 1.075986 1.801455 7 H 2.127371 3.056399 1.074240 2.705800 2.556610 8 H 2.130109 2.437285 1.075980 3.378423 3.756938 9 C 2.879247 3.574177 2.676961 2.676989 2.777401 10 H 3.574176 4.424299 3.199754 3.199882 2.922447 11 C 2.676961 3.199755 2.020670 3.146782 3.448456 12 C 2.676989 3.199883 3.146782 2.020542 2.392393 13 H 2.777402 2.922448 3.448456 2.392393 3.106719 14 H 3.479620 4.043213 4.036456 2.457075 2.545415 15 H 2.777036 2.921953 2.392299 3.448133 4.023338 16 H 3.479491 4.042936 2.457053 4.036468 4.165278 6 7 8 9 10 6 H 0.000000 7 H 3.756912 0.000000 8 H 4.251414 1.801475 0.000000 9 C 3.479620 2.777036 3.479491 0.000000 10 H 4.043212 2.921952 4.042935 1.075873 0.000000 11 C 4.036456 2.392299 2.457053 1.389198 2.121162 12 C 2.457075 3.448134 4.036468 1.389259 2.121239 13 H 2.545415 4.023339 4.165278 2.127374 3.056403 14 H 2.631641 4.164906 4.999929 2.130110 2.437306 15 H 4.164906 3.106492 2.545277 2.127371 3.056399 16 H 4.999929 2.545277 2.631350 2.130109 2.437285 11 12 13 14 15 11 C 0.000000 12 C 2.412341 0.000000 13 H 2.705826 1.074256 0.000000 14 H 3.378381 1.075986 1.801456 0.000000 15 H 1.074240 2.705800 2.556610 3.756912 0.000000 16 H 1.075980 3.378423 3.756938 4.251414 1.801475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5907475 4.0332287 2.4714185 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7552311807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322414 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52886 -0.50793 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47897 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14417 0.20672 0.27999 0.28796 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33097 0.34110 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57360 0.88001 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12134 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28955 1.29578 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38371 1.40627 1.41960 1.43377 Alpha virt. eigenvalues -- 1.45972 1.48838 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77725 1.95832 2.00046 2.28257 2.30788 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303651 0.407697 0.438510 0.438391 -0.049718 -0.044492 2 H 0.407697 0.468734 -0.042387 -0.042377 0.002274 -0.002380 3 C 0.438510 -0.042387 5.373098 -0.112843 0.000556 0.003387 4 C 0.438391 -0.042377 -0.112843 5.373022 0.397075 0.387638 5 H -0.049718 0.002274 0.000556 0.397075 0.474390 -0.024081 6 H -0.044492 -0.002380 0.003387 0.387638 -0.024081 0.471801 7 H -0.049714 0.002274 0.397084 0.000557 0.001853 -0.000042 8 H -0.044491 -0.002379 0.387641 0.003386 -0.000042 -0.000062 9 C -0.052624 0.000009 -0.055771 -0.055772 -0.006379 0.001084 10 H 0.000009 0.000004 0.000216 0.000218 0.000397 -0.000016 11 C -0.055771 0.000216 0.093247 -0.018464 0.000460 0.000187 12 C -0.055772 0.000218 -0.018464 0.093444 -0.020992 -0.010559 13 H -0.006379 0.000397 0.000460 -0.020992 0.000958 -0.000563 14 H 0.001084 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 15 H -0.006386 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001084 -0.000016 -0.010552 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049714 -0.044491 -0.052624 0.000009 -0.055771 -0.055772 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 0.000218 3 C 0.397084 0.387641 -0.055771 0.000216 0.093247 -0.018464 4 C 0.000557 0.003386 -0.055772 0.000218 -0.018464 0.093444 5 H 0.001853 -0.000042 -0.006379 0.000397 0.000460 -0.020992 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010559 7 H 0.474362 -0.024078 -0.006386 0.000397 -0.020993 0.000461 8 H -0.024078 0.471776 0.001084 -0.000016 -0.010552 0.000187 9 C -0.006386 0.001084 5.303651 0.407697 0.438510 0.438391 10 H 0.000397 -0.000016 0.407697 0.468734 -0.042387 -0.042377 11 C -0.020993 -0.010552 0.438510 -0.042387 5.373098 -0.112843 12 C 0.000461 0.000187 0.438391 -0.042377 -0.112843 5.373022 13 H -0.000005 -0.000011 -0.049718 0.002274 0.000556 0.397075 14 H -0.000011 0.000000 -0.044492 -0.002380 0.003387 0.387638 15 H 0.000958 -0.000563 -0.049714 0.002274 0.397084 0.000557 16 H -0.000563 -0.000292 -0.044491 -0.002379 0.387641 0.003386 13 14 15 16 1 C -0.006379 0.001084 -0.006386 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010552 4 C -0.020992 -0.010559 0.000461 0.000187 5 H 0.000958 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000958 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000292 9 C -0.049718 -0.044492 -0.049714 -0.044491 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.000556 0.003387 0.397084 0.387641 12 C 0.397075 0.387638 0.000557 0.003386 13 H 0.474390 -0.024081 0.001853 -0.000042 14 H -0.024081 0.471801 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474362 -0.024078 16 H -0.000042 -0.000062 -0.024078 0.471776 Mulliken charges: 1 1 C -0.225080 2 H 0.207335 3 C -0.433375 4 C -0.433370 5 H 0.223829 6 H 0.218401 7 H 0.223846 8 H 0.218413 9 C -0.225080 10 H 0.207335 11 C -0.433375 12 C -0.433370 13 H 0.223829 14 H 0.218401 15 H 0.223846 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008884 4 C 0.008861 9 C -0.017745 11 C 0.008884 12 C 0.008861 APT charges: 1 1 C -0.373763 2 H 0.467519 3 C -0.980179 4 C -0.980338 5 H 0.401596 6 H 0.531813 7 H 0.401536 8 H 0.531816 9 C -0.373762 10 H 0.467518 11 C -0.980179 12 C -0.980338 13 H 0.401596 14 H 0.531812 15 H 0.401536 16 H 0.531816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093756 3 C -0.046827 4 C -0.046929 9 C 0.093756 11 C -0.046827 12 C -0.046930 Electronic spatial extent (au): = 569.9199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6417 ZZ= -36.8762 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3227 ZZ= 2.0882 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6961 YYYY= -308.2331 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= -13.2439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5031 XXZZ= -73.4679 YYZZ= -68.8181 XXYZ= 0.0000 YYXZ= -4.0265 ZZXY= 0.0000 N-N= 2.317552311807D+02 E-N=-1.001851300924D+03 KE= 2.312267948789D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.194 -7.395 0.000 45.875 Calling FoFJK, ICntrl= 100147 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 -0.000010900 -0.000014915 -0.000045632 2 1 -0.000014791 0.000002880 0.000010406 3 6 -0.000001827 -0.000031477 0.000018910 4 6 -0.000048618 0.000043094 0.000016183 5 1 -0.000009097 -0.000014185 -0.000010432 6 1 0.000015684 0.000005359 0.000005426 7 1 0.000002115 0.000014233 -0.000002144 8 1 0.000021454 -0.000004995 0.000005449 9 6 0.000011182 -0.000014722 0.000045093 10 1 0.000014667 0.000002949 -0.000010190 11 6 0.000001814 -0.000031501 -0.000018901 12 6 0.000048424 0.000043085 -0.000015662 13 1 0.000009031 -0.000014196 0.000010463 14 1 -0.000015572 0.000005161 -0.000005669 15 1 -0.000002129 0.000014232 0.000002145 16 1 -0.000021437 -0.000005003 -0.000005443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048618 RMS 0.000020381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412614 -0.006980 -0.277556 2 1 0 1.804592 -0.003004 -1.279483 3 6 0 0.999927 -1.202668 0.260028 4 6 0 0.954348 1.209675 0.253446 5 1 0 0.833625 1.280797 1.320165 6 1 0 1.300779 2.124562 -0.196798 7 1 0 0.812202 -1.275813 1.314638 8 1 0 1.300496 -2.126851 -0.200860 9 6 0 -1.412614 -0.006980 0.277556 10 1 0 -1.804591 -0.003004 1.279483 11 6 0 -0.999927 -1.202668 -0.260028 12 6 0 -0.954348 1.209675 -0.253446 13 1 0 -0.833626 1.280797 -1.320165 14 1 0 -1.300779 2.124562 0.196798 15 1 0 -0.812202 -1.275813 -1.314638 16 1 0 -1.300496 -2.126851 0.200861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.374401 2.111108 0.000000 4 C 1.404357 2.131519 2.412783 0.000000 5 H 2.132207 3.057628 2.705392 1.075882 0.000000 6 H 2.136001 2.439789 3.371893 1.076918 1.797595 7 H 2.122619 3.055216 1.073682 2.706286 2.556706 8 H 2.124218 2.434803 1.075580 3.385057 3.760791 9 C 2.879247 3.574185 2.692644 2.661455 2.791235 10 H 3.574184 4.424308 3.216178 3.183565 2.934277 11 C 2.692644 3.216179 2.066367 3.146784 3.467928 12 C 2.661455 3.183566 3.146784 1.974858 2.382889 13 H 2.791236 2.934278 3.467928 2.382889 3.122670 14 H 3.482957 4.043423 4.045703 2.434303 2.555303 15 H 2.763202 2.910135 2.401819 3.428883 4.023330 16 H 3.476162 4.042736 2.479831 4.027343 4.173653 6 7 8 9 10 6 H 0.000000 7 H 3.753092 0.000000 8 H 4.251415 1.805389 0.000000 9 C 3.482957 2.763202 3.476162 0.000000 10 H 4.043423 2.910134 4.042735 1.075881 0.000000 11 C 4.045703 2.401819 2.479831 1.374401 2.111107 12 C 2.434303 3.428883 4.027343 1.404358 2.131519 13 H 2.555304 4.023331 4.173653 2.132208 3.057628 14 H 2.631165 4.156538 4.999928 2.136001 2.439789 15 H 4.156538 3.090596 2.535401 2.122619 3.055216 16 H 4.999928 2.535401 2.631832 2.124218 2.434802 11 12 13 14 15 11 C 0.000000 12 C 2.412783 0.000000 13 H 2.705392 1.075882 0.000000 14 H 3.371893 1.076919 1.797596 0.000000 15 H 1.073682 2.706286 2.556706 3.753092 0.000000 16 H 1.075580 3.385057 3.760791 4.251415 1.805389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906501 4.0323939 2.4710870 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540031881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620551531 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.000049471 -0.003566089 -0.000397426 2 1 0.000035482 -0.000130376 0.000025401 3 6 0.012542632 0.001191966 0.002213221 4 6 -0.012724746 0.002379676 -0.001528227 5 1 0.000390137 0.000053180 -0.000263384 6 1 0.000010858 -0.000187860 0.000170935 7 1 -0.000490105 0.000174414 -0.000499650 8 1 0.000081039 0.000085085 -0.000004932 9 6 -0.000049191 -0.003565901 0.000396892 10 1 -0.000035607 -0.000130307 -0.000025184 11 6 -0.012542645 0.001191940 -0.002213211 12 6 0.012724554 0.002379671 0.001528739 13 1 -0.000390205 0.000053169 0.000263414 14 1 -0.000010745 -0.000188056 -0.000171177 15 1 0.000490090 0.000174413 0.000499650 16 1 -0.000081020 0.000085077 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.012724746 RMS 0.003803898 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 = 0.000006221 at pt 1 Maximum DWI gradient std dev = 0.061199700 at pt 1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412536 -0.013630 -0.277938 2 1 0 1.805803 -0.005697 -1.279298 3 6 0 1.022674 -1.199826 0.263341 4 6 0 0.931420 1.213491 0.250118 5 1 0 0.842039 1.282756 1.321643 6 1 0 1.301386 2.123401 -0.194094 7 1 0 0.801041 -1.273024 1.310950 8 1 0 1.302546 -2.127865 -0.202005 9 6 0 -1.412536 -0.013630 0.277938 10 1 0 -1.805802 -0.005697 1.279298 11 6 0 -1.022674 -1.199826 -0.263341 12 6 0 -0.931420 1.213491 -0.250119 13 1 0 -0.842040 1.282756 -1.321644 14 1 0 -1.301385 2.123401 0.194093 15 1 0 -0.801041 -1.273024 -1.310949 16 1 0 -1.302546 -2.127865 0.202006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.360896 2.102135 0.000000 4 C 1.419910 2.142447 2.415078 0.000000 5 H 2.136526 3.058406 2.704782 1.077475 0.000000 6 H 2.141561 2.442368 3.366120 1.078023 1.793082 7 H 2.117679 3.053694 1.073295 2.706496 2.556131 8 H 2.118456 2.432575 1.075236 3.392170 3.763763 9 C 2.879242 3.575298 2.708786 2.645889 2.802329 10 H 3.575297 4.426071 3.233943 3.168283 2.944991 11 C 2.708786 3.233944 2.112070 3.147415 3.486050 12 C 2.645889 3.168283 3.147415 1.928836 2.370737 13 H 2.802329 2.944991 3.486050 2.370737 3.134181 14 H 3.486414 4.044572 4.055846 2.411741 2.563654 15 H 2.748292 2.898751 2.410329 3.408975 4.020233 16 H 3.474480 4.044711 2.504330 4.019650 4.181528 6 7 8 9 10 6 H 0.000000 7 H 3.748493 0.000000 8 H 4.251274 1.808672 0.000000 9 C 3.486414 2.748292 3.474480 0.000000 10 H 4.044571 2.898750 4.044711 1.075845 0.000000 11 C 4.055846 2.410329 2.504330 1.360896 2.102135 12 C 2.411741 3.408976 4.019650 1.419910 2.142447 13 H 2.563655 4.020233 4.181528 2.136526 3.058406 14 H 2.631560 4.147682 5.001062 2.141561 2.442368 15 H 4.147682 3.072625 2.526972 2.117679 3.053694 16 H 5.001062 2.526972 2.636234 2.118456 2.432575 11 12 13 14 15 11 C 0.000000 12 C 2.415078 0.000000 13 H 2.704782 1.077475 0.000000 14 H 3.366120 1.078023 1.793082 0.000000 15 H 1.073295 2.706496 2.556131 3.748493 0.000000 16 H 1.075236 3.392170 3.763763 4.251274 1.808672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886064 4.0301827 2.4694973 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7388237851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623970155 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.000065338 -0.005373423 -0.000895828 2 1 0.000160186 -0.000220495 0.000040113 3 6 0.022630083 0.001432053 0.004373324 4 6 -0.022935917 0.004035101 -0.003109546 5 1 0.000502375 0.000101048 -0.000532136 6 1 -0.000128162 -0.000401994 0.000302909 7 1 -0.000781071 0.000294610 -0.001015231 8 1 0.000354233 0.000133102 0.000058995 9 6 -0.000065338 -0.005373390 0.000895800 10 1 -0.000160192 -0.000220496 -0.000040119 11 6 -0.022630083 0.001432045 -0.004373314 12 6 0.022935920 0.004035082 0.003109573 13 1 -0.000502368 0.000101044 0.000532145 14 1 0.000128153 -0.000401998 -0.000302916 15 1 0.000781074 0.000294606 0.001015226 16 1 -0.000354233 0.000133105 -0.000058994 ------------------------------------------------------------------- Cartesian Forces: Max 0.022935920 RMS 0.006824438 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 = 0.000022461 at pt 49 Maximum DWI gradient std dev = 0.047897081 at pt 27 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412471 -0.019258 -0.278687 2 1 0 1.808334 -0.007882 -1.278928 3 6 0 1.045607 -1.197962 0.267029 4 6 0 0.908297 1.217264 0.246488 5 1 0 0.847146 1.284396 1.321234 6 1 0 1.300310 2.121917 -0.191692 7 1 0 0.790748 -1.270298 1.306395 8 1 0 1.308284 -2.128654 -0.201880 9 6 0 -1.412471 -0.019258 0.278687 10 1 0 -1.808334 -0.007882 1.278929 11 6 0 -1.045607 -1.197962 -0.267029 12 6 0 -0.908298 1.217263 -0.246489 13 1 0 -0.847146 1.284396 -1.321234 14 1 0 -1.300310 2.121917 0.191692 15 1 0 -0.790748 -1.270299 -1.306395 16 1 0 -1.308284 -2.128654 0.201881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.349718 2.094762 0.000000 4 C 1.434917 2.153589 2.419213 0.000000 5 H 2.139826 3.058547 2.704226 1.078575 0.000000 6 H 2.145876 2.444630 3.361086 1.078923 1.787665 7 H 2.112848 3.051733 1.072598 2.706508 2.555360 8 H 2.113364 2.430588 1.074739 3.399440 3.765825 9 C 2.879403 3.577692 2.726101 2.629827 2.809321 10 H 3.577692 4.429776 3.253492 3.153886 2.953530 11 C 2.726101 3.253492 2.158331 3.148771 3.502455 12 C 2.629827 3.153887 3.148771 1.882297 2.354536 13 H 2.809321 2.953531 3.502455 2.354536 3.138990 14 H 3.487846 4.045051 4.065784 2.387331 2.566880 15 H 2.734129 2.889581 2.419317 3.389125 4.014174 16 H 3.476062 4.050158 2.532042 4.013775 4.189003 6 7 8 9 10 6 H 0.000000 7 H 3.743133 0.000000 8 H 4.250591 1.810943 0.000000 9 C 3.487846 2.734129 3.476062 0.000000 10 H 4.045051 2.889581 4.050158 1.075788 0.000000 11 C 4.065784 2.419317 2.532042 1.349718 2.094762 12 C 2.387331 3.389125 4.013775 1.434917 2.153589 13 H 2.566880 4.014174 4.189003 2.139826 3.058547 14 H 2.628727 4.137900 5.002702 2.145876 2.444630 15 H 4.137900 3.054145 2.522432 2.112848 3.051733 16 H 5.002701 2.522432 2.647537 2.113364 2.430588 11 12 13 14 15 11 C 0.000000 12 C 2.419213 0.000000 13 H 2.704226 1.078575 0.000000 14 H 3.361086 1.078923 1.787665 0.000000 15 H 1.072598 2.706508 2.555360 3.743133 0.000000 16 H 1.074739 3.399440 3.765825 4.250591 1.810943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848494 4.0262023 2.4665385 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7128032015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628965014 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000072711 -0.005661785 -0.001308738 2 1 0.000309335 -0.000209291 0.000060232 3 6 0.029144117 0.001261131 0.005801208 4 6 -0.029370764 0.004570463 -0.004649796 5 1 0.000330775 0.000128447 -0.000519121 6 1 -0.000329594 -0.000406271 0.000310657 7 1 -0.000852080 0.000314924 -0.001136024 8 1 0.000908037 0.000002386 0.000154801 9 6 0.000072702 -0.005661790 0.001308724 10 1 -0.000309341 -0.000209291 -0.000060235 11 6 -0.029144113 0.001261130 -0.005801209 12 6 0.029370771 0.004570466 0.004649817 13 1 -0.000330769 0.000128446 0.000519115 14 1 0.000329593 -0.000406273 -0.000310660 15 1 0.000852079 0.000314922 0.001136028 16 1 -0.000908038 0.000002385 -0.000154798 ------------------------------------------------------------------- Cartesian Forces: Max 0.029370771 RMS 0.008725973 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 = 0.000038731 at pt 36 Maximum DWI gradient std dev = 0.035368830 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.94270 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412321 -0.023729 -0.279683 2 1 0 1.811790 -0.009289 -1.278392 3 6 0 1.068732 -1.196877 0.271087 4 6 0 0.885171 1.220654 0.242523 5 1 0 0.849111 1.285678 1.319585 6 1 0 1.296984 2.120354 -0.189766 7 1 0 0.782280 -1.267888 1.301623 8 1 0 1.318578 -2.129422 -0.200256 9 6 0 -1.412321 -0.023729 0.279683 10 1 0 -1.811790 -0.009289 1.278392 11 6 0 -1.068732 -1.196877 -0.271087 12 6 0 -0.885171 1.220654 -0.242523 13 1 0 -0.849111 1.285677 -1.319586 14 1 0 -1.296984 2.120354 0.189766 15 1 0 -0.782280 -1.267888 -1.301622 16 1 0 -1.318578 -2.129421 0.200257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.340775 2.088872 0.000000 4 C 1.448819 2.164386 2.424658 0.000000 5 H 2.142291 3.058296 2.703824 1.079626 0.000000 6 H 2.149065 2.446530 3.356860 1.079780 1.781970 7 H 2.108414 3.049662 1.071961 2.706496 2.554503 8 H 2.109274 2.429114 1.074349 3.406890 3.767389 9 C 2.879495 3.580880 2.744444 2.613109 2.812475 10 H 3.580879 4.434803 3.274512 3.139965 2.959565 11 C 2.744444 3.274513 2.205153 3.150553 3.517305 12 C 2.613109 3.139965 3.150553 1.835587 2.334982 13 H 2.812475 2.959566 3.517305 2.334982 3.138340 14 H 3.486805 4.044174 4.075199 2.360941 2.564937 15 H 2.721868 2.883368 2.429959 3.370107 4.006603 16 H 3.481680 4.059627 2.563963 4.010149 4.196984 6 7 8 9 10 6 H 0.000000 7 H 3.737559 0.000000 8 H 4.249843 1.812594 0.000000 9 C 3.486805 2.721868 3.481680 0.000000 10 H 4.044174 2.883368 4.059626 1.075734 0.000000 11 C 4.075199 2.429959 2.563963 1.340775 2.088872 12 C 2.360942 3.370107 4.010150 1.448819 2.164386 13 H 2.564937 4.006603 4.196984 2.142291 3.058296 14 H 2.621587 4.127923 5.005385 2.149065 2.446530 15 H 4.127923 3.037225 2.523659 2.108414 3.049662 16 H 5.005385 2.523659 2.667397 2.109274 2.429114 11 12 13 14 15 11 C 0.000000 12 C 2.424658 0.000000 13 H 2.703824 1.079626 0.000000 14 H 3.356860 1.079780 1.781970 0.000000 15 H 1.071961 2.706495 2.554503 3.737558 0.000000 16 H 1.074349 3.406890 3.767389 4.249843 1.812594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803279 4.0201239 2.4624838 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6784518707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634834536 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000284651 -0.004810762 -0.001677952 2 1 0.000456074 -0.000114819 0.000085095 3 6 0.032312471 0.000709153 0.006686994 4 6 -0.031993369 0.004301024 -0.005650542 5 1 -0.000027866 0.000115265 -0.000539073 6 1 -0.000594544 -0.000346697 0.000249093 7 1 -0.000700534 0.000261651 -0.001107097 8 1 0.001615792 -0.000114811 0.000310193 9 6 0.000284641 -0.004810764 0.001677942 10 1 -0.000456079 -0.000114820 -0.000085098 11 6 -0.032312469 0.000709148 -0.006686989 12 6 0.031993379 0.004301024 0.005650546 13 1 0.000027871 0.000115264 0.000539076 14 1 0.000594540 -0.000346695 -0.000249093 15 1 0.000700536 0.000261649 0.001107096 16 1 -0.001615792 -0.000114811 -0.000310192 ------------------------------------------------------------------- Cartesian Forces: Max 0.032312471 RMS 0.009563236 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 = 0.000039730 at pt 47 Maximum DWI gradient std dev = 0.028467884 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25689 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412042 -0.027038 -0.280897 2 1 0 1.816249 -0.009694 -1.277619 3 6 0 1.092103 -1.196457 0.275484 4 6 0 0.862391 1.223527 0.238284 5 1 0 0.847698 1.286573 1.316848 6 1 0 1.291229 2.118882 -0.188389 7 1 0 0.776179 -1.266031 1.296923 8 1 0 1.334447 -2.130116 -0.196921 9 6 0 -1.412042 -0.027038 0.280897 10 1 0 -1.816248 -0.009694 1.277619 11 6 0 -1.092103 -1.196457 -0.275484 12 6 0 -0.862391 1.223527 -0.238284 13 1 0 -0.847699 1.286573 -1.316848 14 1 0 -1.291229 2.118882 0.188388 15 1 0 -0.776179 -1.266031 -1.296922 16 1 0 -1.334447 -2.130116 0.196921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.333965 2.084448 0.000000 4 C 1.461361 2.174543 2.431147 0.000000 5 H 2.144026 3.057721 2.703630 1.080505 0.000000 6 H 2.151307 2.448040 3.353551 1.080561 1.776287 7 H 2.104505 3.047686 1.071441 2.706667 2.553683 8 H 2.106185 2.428216 1.074065 3.414552 3.768579 9 C 2.879420 3.584848 2.763750 2.595914 2.811618 10 H 3.584847 4.441202 3.297149 3.126685 2.962847 11 C 2.763750 3.297149 2.252626 3.152828 3.530410 12 C 2.595914 3.126685 3.152828 1.789411 2.312318 13 H 2.811618 2.962847 3.530410 2.312318 3.132208 14 H 3.483227 4.041835 4.084034 2.332859 2.557571 15 H 2.712144 2.880874 2.442904 3.352561 3.998070 16 H 3.492056 4.073984 2.601161 4.009330 4.205920 6 7 8 9 10 6 H 0.000000 7 H 3.732165 0.000000 8 H 4.249226 1.813802 0.000000 9 C 3.483227 2.712144 3.492056 0.000000 10 H 4.041835 2.880874 4.073983 1.075703 0.000000 11 C 4.084034 2.442904 2.601161 1.333965 2.084448 12 C 2.332859 3.352561 4.009330 1.461361 2.174543 13 H 2.557571 3.998070 4.205920 2.144026 3.057721 14 H 2.609800 4.118332 5.009653 2.151307 2.448040 15 H 4.118332 3.022888 2.532073 2.104505 3.047686 16 H 5.009653 2.532072 2.697797 2.106185 2.428216 11 12 13 14 15 11 C 0.000000 12 C 2.431147 0.000000 13 H 2.703630 1.080505 0.000000 14 H 3.353551 1.080561 1.776287 0.000000 15 H 1.071441 2.706666 2.553683 3.732165 0.000000 16 H 1.074065 3.414551 3.768579 4.249226 1.813802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755214 4.0112092 2.4572459 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6331657401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640989980 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000515686 -0.003498139 -0.001881505 2 1 0.000571243 0.000032832 0.000119877 3 6 0.032970741 0.000238870 0.007038869 4 6 -0.031373407 0.003458095 -0.006058582 5 1 -0.000396465 0.000073975 -0.000497948 6 1 -0.000833504 -0.000248899 0.000156005 7 1 -0.000400125 0.000144264 -0.000988354 8 1 0.002344890 -0.000200992 0.000480297 9 6 0.000515676 -0.003498141 0.001881495 10 1 -0.000571247 0.000032831 -0.000119880 11 6 -0.032970739 0.000238865 -0.007038867 12 6 0.031373415 0.003458096 0.006058592 13 1 0.000396468 0.000073975 0.000497947 14 1 0.000833504 -0.000248900 -0.000156006 15 1 0.000400125 0.000144263 0.000988356 16 1 -0.002344890 -0.000200993 -0.000480296 ------------------------------------------------------------------- Cartesian Forces: Max 0.032970741 RMS 0.009561494 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 = 0.000033017 at pt 35 Maximum DWI gradient std dev = 0.022817793 at pt 29 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57107 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411626 -0.029294 -0.282265 2 1 0 1.821710 -0.008869 -1.276528 3 6 0 1.115865 -1.196486 0.280161 4 6 0 0.840462 1.225771 0.233934 5 1 0 0.843323 1.286985 1.313419 6 1 0 1.283245 2.117601 -0.187525 7 1 0 0.772917 -1.265031 1.292461 8 1 0 1.356738 -2.130588 -0.191773 9 6 0 -1.411626 -0.029294 0.282265 10 1 0 -1.821710 -0.008868 1.276528 11 6 0 -1.115865 -1.196486 -0.280161 12 6 0 -0.840462 1.225771 -0.233934 13 1 0 -0.843323 1.286984 -1.313419 14 1 0 -1.283245 2.117601 0.187524 15 1 0 -0.772917 -1.265031 -1.292461 16 1 0 -1.356738 -2.130588 0.191774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.328959 2.081330 0.000000 4 C 1.472372 2.183730 2.438301 0.000000 5 H 2.145173 3.056845 2.703613 1.081223 0.000000 6 H 2.152816 2.449029 3.351107 1.081224 1.770956 7 H 2.101132 3.045918 1.071010 2.707238 2.553072 8 H 2.103957 2.427876 1.073913 3.422413 3.769483 9 C 2.879140 3.589528 2.783981 2.578648 2.807252 10 H 3.589528 4.448888 3.321525 3.114241 2.963612 11 C 2.783981 3.321525 2.300996 3.155763 3.541969 12 C 2.578648 3.114241 3.155763 1.744822 2.287615 13 H 2.807252 2.963612 3.541969 2.287615 3.121707 14 H 3.477383 4.038077 4.092369 2.303833 2.545556 15 H 2.705507 2.882757 2.458727 3.337209 3.989439 16 H 3.507704 4.093914 2.644641 4.011809 4.216415 6 7 8 9 10 6 H 0.000000 7 H 3.727330 0.000000 8 H 4.248826 1.814659 0.000000 9 C 3.477383 2.705507 3.507704 0.000000 10 H 4.038077 2.882756 4.093914 1.075707 0.000000 11 C 4.092369 2.458727 2.644641 1.328959 2.081330 12 C 2.303833 3.337209 4.011809 1.472372 2.183730 13 H 2.545556 3.989439 4.216415 2.145173 3.056845 14 H 2.593750 4.109852 5.016023 2.152816 2.449029 15 H 4.109852 3.011880 2.548751 2.101132 3.045918 16 H 5.016023 2.548751 2.740449 2.103957 2.427876 11 12 13 14 15 11 C 0.000000 12 C 2.438301 0.000000 13 H 2.703613 1.081223 0.000000 14 H 3.351107 1.081224 1.770956 0.000000 15 H 1.071010 2.707238 2.553072 3.727330 0.000000 16 H 1.073913 3.422413 3.769483 4.248826 1.814659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711027 3.9982295 2.4506244 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5716315378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000020 0.000000 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646999797 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000663186 -0.002195984 -0.001895282 2 1 0.000642636 0.000190502 0.000164897 3 6 0.032011157 0.000032618 0.006890788 4 6 -0.028249203 0.002311506 -0.005822108 5 1 -0.000654131 0.000018445 -0.000403023 6 1 -0.000953093 -0.000132240 0.000066528 7 1 -0.000052907 -0.000008083 -0.000795470 8 1 0.002968631 -0.000216758 0.000631674 9 6 0.000663176 -0.002195985 0.001895273 10 1 -0.000642639 0.000190501 -0.000164899 11 6 -0.032011156 0.000032612 -0.006890784 12 6 0.028249211 0.002311506 0.005822113 13 1 0.000654134 0.000018445 0.000403025 14 1 0.000953092 -0.000132240 -0.000066528 15 1 0.000052909 -0.000008085 0.000795469 16 1 -0.002968631 -0.000216758 -0.000631673 ------------------------------------------------------------------- Cartesian Forces: Max 0.032011157 RMS 0.008968003 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= -0.0013134902 Current lowest Hessian eigenvalue = 0.0009960829 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025331 at pt 35 Maximum DWI gradient std dev = 0.018401042 at pt 39 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88524 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411135 -0.030657 -0.283714 2 1 0 1.828166 -0.006670 -1.275038 3 6 0 1.140290 -1.196721 0.285056 4 6 0 0.820058 1.227300 0.229720 5 1 0 0.836757 1.286804 1.309738 6 1 0 1.273778 2.116538 -0.186999 7 1 0 0.772831 -1.265167 1.288392 8 1 0 1.386046 -2.130563 -0.184850 9 6 0 -1.411135 -0.030657 0.283714 10 1 0 -1.828165 -0.006670 1.275038 11 6 0 -1.140290 -1.196721 -0.285056 12 6 0 -0.820058 1.227299 -0.229720 13 1 0 -0.836757 1.286803 -1.309738 14 1 0 -1.273778 2.116538 0.186998 15 1 0 -0.772831 -1.265167 -1.288392 16 1 0 -1.386046 -2.130563 0.184851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.325353 2.079251 0.000000 4 C 1.481702 2.191633 2.445708 0.000000 5 H 2.145856 3.055655 2.703701 1.081785 0.000000 6 H 2.153757 2.449324 3.349379 1.081786 1.766258 7 H 2.098324 3.044457 1.070698 2.708396 2.552860 8 H 2.102382 2.427941 1.073903 3.430372 3.770134 9 C 2.878746 3.594906 2.805259 2.561950 2.800258 10 H 3.594906 4.457762 3.347838 3.102975 2.962447 11 C 2.805259 3.347838 2.350761 3.159721 3.552461 12 C 2.561951 3.102976 3.159721 1.703251 2.262412 13 H 2.800258 2.962447 3.552461 2.262412 3.108425 14 H 3.469982 4.033313 4.100613 2.275241 2.530487 15 H 2.702425 2.889495 2.477995 3.324808 3.981659 16 H 3.528935 4.119873 2.695270 4.017978 4.229021 6 7 8 9 10 6 H 0.000000 7 H 3.723393 0.000000 8 H 4.248585 1.815320 0.000000 9 C 3.469982 2.702425 3.528935 0.000000 10 H 4.033313 2.889494 4.119873 1.075738 0.000000 11 C 4.100613 2.477995 2.695270 1.325353 2.079251 12 C 2.275241 3.324808 4.017978 1.481702 2.191633 13 H 2.530487 3.981659 4.229021 2.145856 3.055655 14 H 2.574863 4.103366 5.025018 2.153757 2.449324 15 H 4.103366 3.004811 2.574387 2.098324 3.044457 16 H 5.025018 2.574386 2.796636 2.102382 2.427941 11 12 13 14 15 11 C 0.000000 12 C 2.445708 0.000000 13 H 2.703701 1.081785 0.000000 14 H 3.349379 1.081786 1.766258 0.000000 15 H 1.070698 2.708396 2.552860 3.723393 0.000000 16 H 1.073903 3.430372 3.770134 4.248585 1.815320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5677758 3.9793526 2.4422066 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4808195291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652574883 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000607082 -0.001134597 -0.001744705 2 1 0.000669582 0.000325268 0.000211892 3 6 0.030093782 0.000063710 0.006368328 4 6 -0.023375776 0.001124788 -0.005007459 5 1 -0.000742614 -0.000044245 -0.000262367 6 1 -0.000922234 -0.000036948 0.000013793 7 1 0.000282550 -0.000161843 -0.000585617 8 1 0.003400094 -0.000136129 0.000747610 9 6 0.000607073 -0.001134599 0.001744697 10 1 -0.000669584 0.000325268 -0.000211894 11 6 -0.030093780 0.000063704 -0.006368326 12 6 0.023375783 0.001124789 0.005007466 13 1 0.000742616 -0.000044245 0.000262367 14 1 0.000922234 -0.000036949 -0.000013793 15 1 -0.000282550 -0.000161844 0.000585619 16 1 -0.003400094 -0.000136129 -0.000747609 ------------------------------------------------------------------- Cartesian Forces: Max 0.030093782 RMS 0.008006046 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 = 0.000018826 at pt 35 Maximum DWI gradient std dev = 0.015943909 at pt 59 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19935 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410745 -0.031288 -0.285165 2 1 0 1.835574 -0.003053 -1.273108 3 6 0 1.165700 -1.196945 0.290103 4 6 0 0.802025 1.228054 0.225973 5 1 0 0.829156 1.285872 1.306321 6 1 0 1.263939 2.115633 -0.186493 7 1 0 0.776259 -1.266642 1.284820 8 1 0 1.422611 -2.129654 -0.176334 9 6 0 -1.410745 -0.031288 0.285165 10 1 0 -1.835574 -0.003053 1.273108 11 6 0 -1.165700 -1.196945 -0.290103 12 6 0 -0.802025 1.228054 -0.225973 13 1 0 -0.829156 1.285872 -1.306321 14 1 0 -1.263939 2.115633 0.186493 15 1 0 -0.776259 -1.266642 -1.284819 16 1 0 -1.422611 -2.129654 0.176335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.322776 2.077917 0.000000 4 C 1.489210 2.197975 2.452955 0.000000 5 H 2.146156 3.054122 2.703764 1.082234 0.000000 6 H 2.154195 2.448740 3.348128 1.082261 1.762394 7 H 2.096074 3.043321 1.070506 2.710227 2.553153 8 H 2.101219 2.428144 1.074018 3.438194 3.770447 9 C 2.878556 3.601056 2.827870 2.546723 2.791921 10 H 3.601056 4.467723 3.376288 3.093387 2.960273 11 C 2.827870 3.376288 2.402511 3.165263 3.562639 12 C 2.546723 3.093387 3.165263 1.666503 2.238754 13 H 2.791921 2.960273 3.562639 2.238754 3.094494 14 H 3.462032 4.028181 4.109385 2.248902 2.514669 15 H 2.703404 2.901460 2.501288 3.316170 3.975763 16 H 3.555844 4.151998 2.753587 4.028110 4.244188 6 7 8 9 10 6 H 0.000000 7 H 3.720534 0.000000 8 H 4.248263 1.815910 0.000000 9 C 3.462032 2.703404 3.555844 0.000000 10 H 4.028181 2.901459 4.151998 1.075783 0.000000 11 C 4.109385 2.501288 2.753587 1.322776 2.077917 12 C 2.248902 3.316170 4.028110 1.489210 2.197975 13 H 2.514669 3.975763 4.244188 2.146156 3.054122 14 H 2.555246 4.099818 5.037028 2.154195 2.448740 15 H 4.099818 3.002225 2.609321 2.096074 3.043321 16 H 5.037028 2.609321 2.866995 2.101219 2.428144 11 12 13 14 15 11 C 0.000000 12 C 2.452955 0.000000 13 H 2.703764 1.082234 0.000000 14 H 3.348128 1.082261 1.762394 0.000000 15 H 1.070506 2.710227 2.553153 3.720534 0.000000 16 H 1.074018 3.438194 3.770447 4.248263 1.815910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661708 3.9522827 2.4313781 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3381702040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657550770 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000254838 -0.000381671 -0.001478627 2 1 0.000658070 0.000417104 0.000248083 3 6 0.027657156 0.000224463 0.005593262 4 6 -0.017608572 0.000087727 -0.003783756 5 1 -0.000682693 -0.000108462 -0.000118054 6 1 -0.000757147 0.000018140 0.000007349 7 1 0.000572127 -0.000291137 -0.000388870 8 1 0.003593873 0.000033839 0.000819363 9 6 0.000254831 -0.000381673 0.001478620 10 1 -0.000658072 0.000417104 -0.000248085 11 6 -0.027657156 0.000224459 -0.005593258 12 6 0.017608578 0.000087728 0.003783758 13 1 0.000682695 -0.000108462 0.000118056 14 1 0.000757147 0.000018140 -0.000007349 15 1 -0.000572126 -0.000291138 0.000388869 16 1 -0.003593873 0.000033838 -0.000819362 ------------------------------------------------------------------- Cartesian Forces: Max 0.027657156 RMS 0.006888766 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 = 0.000013358 at pt 35 Maximum DWI gradient std dev = 0.015171595 at pt 59 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51336 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410784 -0.031339 -0.286532 2 1 0 1.843867 0.001900 -1.270774 3 6 0 1.192276 -1.196981 0.295200 4 6 0 0.787285 1.228012 0.223046 5 1 0 0.821671 1.284016 1.303611 6 1 0 1.255042 2.114773 -0.185614 7 1 0 0.783500 -1.269538 1.281828 8 1 0 1.466017 -2.127438 -0.166594 9 6 0 -1.410784 -0.031339 0.286532 10 1 0 -1.843866 0.001901 1.270774 11 6 0 -1.192276 -1.196981 -0.295199 12 6 0 -0.787285 1.228012 -0.223047 13 1 0 -0.821671 1.284016 -1.303611 14 1 0 -1.255042 2.114773 0.185613 15 1 0 -0.783500 -1.269538 -1.281827 16 1 0 -1.466017 -2.127438 0.166594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.320938 2.077056 0.000000 4 C 1.494787 2.202547 2.459638 0.000000 5 H 2.146105 3.052239 2.703625 1.082561 0.000000 6 H 2.154121 2.447145 3.347064 1.082656 1.759476 7 H 2.094367 3.042484 1.070419 2.712709 2.553932 8 H 2.100253 2.428182 1.074215 3.445510 3.770239 9 C 2.879174 3.608193 2.852142 2.534069 2.783606 10 H 3.608193 4.478710 3.406938 3.086105 2.958038 11 C 2.852142 3.406938 2.456554 3.172985 3.573167 12 C 2.534069 3.086105 3.172985 1.636542 2.218684 13 H 2.783606 2.958038 3.573167 2.218684 3.081912 14 H 3.454757 4.023497 4.119356 2.226847 2.500563 15 H 2.708991 2.918858 2.529025 3.312064 3.972619 16 H 3.588166 4.189921 2.819364 4.042228 4.261965 6 7 8 9 10 6 H 0.000000 7 H 3.718776 0.000000 8 H 4.247496 1.816521 0.000000 9 C 3.454757 2.708990 3.588166 0.000000 10 H 4.023497 2.918858 4.189921 1.075825 0.000000 11 C 4.119356 2.529025 2.819364 1.320938 2.077056 12 C 2.226847 3.312064 4.042228 1.494787 2.202547 13 H 2.500563 3.972619 4.261965 2.146105 3.052239 14 H 2.537387 4.100110 5.052184 2.154121 2.447145 15 H 4.100110 3.004633 2.653312 2.094367 3.042484 16 H 5.052184 2.653312 2.950905 2.100253 2.428182 11 12 13 14 15 11 C 0.000000 12 C 2.459638 0.000000 13 H 2.703625 1.082561 0.000000 14 H 3.347064 1.082656 1.759476 0.000000 15 H 1.070419 2.712709 2.553932 3.718776 0.000000 16 H 1.074215 3.445510 3.770239 4.247496 1.816521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668149 3.9148999 2.4174942 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1161670591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000064 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661882199 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.000411412 0.000074881 -0.001147109 2 1 0.000618130 0.000458549 0.000262623 3 6 0.024996596 0.000398632 0.004675838 4 6 -0.012007724 -0.000678848 -0.002460004 5 1 -0.000528942 -0.000166821 0.000020105 6 1 -0.000521327 0.000032191 0.000040814 7 1 0.000798790 -0.000377689 -0.000216951 8 1 0.003539955 0.000259108 0.000843698 9 6 -0.000411419 0.000074880 0.001147104 10 1 -0.000618132 0.000458549 -0.000262625 11 6 -0.024996594 0.000398627 -0.004675838 12 6 0.012007729 -0.000678847 0.002460010 13 1 0.000528942 -0.000166821 -0.000020105 14 1 0.000521328 0.000032190 -0.000040815 15 1 -0.000798791 -0.000377690 0.000216954 16 1 -0.003539956 0.000259107 -0.000843698 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996596 RMS 0.005825314 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 = 0.000008463 at pt 35 Maximum DWI gradient std dev = 0.015840818 at pt 39 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82723 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411692 -0.030974 -0.287712 2 1 0 1.852817 0.007936 -1.268190 3 6 0 1.219853 -1.196708 0.300176 4 6 0 0.776327 1.227226 0.221172 5 1 0 0.815318 1.281109 1.301964 6 1 0 1.248188 2.113850 -0.183974 7 1 0 0.794689 -1.273764 1.279476 8 1 0 1.514516 -2.123643 -0.156301 9 6 0 -1.411692 -0.030974 0.287712 10 1 0 -1.852816 0.007936 1.268190 11 6 0 -1.219853 -1.196708 -0.300176 12 6 0 -0.776327 1.227226 -0.221172 13 1 0 -0.815318 1.281108 -1.301965 14 1 0 -1.248188 2.113850 0.183973 15 1 0 -0.794689 -1.273764 -1.279475 16 1 0 -1.514516 -2.123643 0.156302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.319602 2.076435 0.000000 4 C 1.498572 2.205379 2.465443 0.000000 5 H 2.145762 3.050093 2.703110 1.082837 0.000000 6 H 2.153547 2.444580 3.345892 1.083004 1.757511 7 H 2.093155 3.041873 1.070388 2.715749 2.555055 8 H 2.099310 2.427833 1.074433 3.451917 3.769317 9 C 2.881425 3.616540 2.878215 2.524861 2.776660 10 H 3.616540 4.490539 3.439407 3.081446 2.956527 11 C 2.878215 3.439407 2.512487 3.183080 3.584459 12 C 2.524861 3.081446 3.183080 1.614437 2.203675 13 H 2.776660 2.956527 3.584459 2.203675 3.072364 14 H 3.449307 4.019935 4.130922 2.210463 2.490265 15 H 2.719603 2.941457 2.561175 3.312852 3.972824 16 H 3.624790 4.232226 2.890793 4.059617 4.281705 6 7 8 9 10 6 H 0.000000 7 H 3.717966 0.000000 8 H 4.245944 1.817113 0.000000 9 C 3.449307 2.719603 3.624790 0.000000 10 H 4.019935 2.941457 4.232226 1.075845 0.000000 11 C 4.130922 2.561175 2.890793 1.319602 2.076435 12 C 2.210463 3.312852 4.059617 1.498572 2.205379 13 H 2.490265 3.972824 4.281706 2.145762 3.050093 14 H 2.523347 4.104802 5.069977 2.153547 2.444580 15 H 4.104802 3.012367 2.704856 2.093155 3.041873 16 H 5.069977 2.704855 3.045120 2.099310 2.427833 11 12 13 14 15 11 C 0.000000 12 C 2.465443 0.000000 13 H 2.703110 1.082837 0.000000 14 H 3.345892 1.083004 1.757511 0.000000 15 H 1.070388 2.715749 2.555055 3.717966 0.000000 16 H 1.074433 3.451917 3.769317 4.245944 1.817113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700033 3.8666645 2.4003275 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7971700621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000191 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665623229 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.001266243 0.000333837 -0.000809671 2 1 0.000566834 0.000451712 0.000245176 3 6 0.022336215 0.000477341 0.003710714 4 6 -0.007515957 -0.001138234 -0.001315164 5 1 -0.000373733 -0.000210669 0.000095792 6 1 -0.000313622 0.000008705 0.000098881 7 1 0.000941158 -0.000406025 -0.000049818 8 1 0.003287122 0.000483336 0.000820130 9 6 -0.001266247 0.000333835 0.000809667 10 1 -0.000566835 0.000451712 -0.000245177 11 6 -0.022336217 0.000477337 -0.003710709 12 6 0.007515962 -0.001138233 0.001315164 13 1 0.000373735 -0.000210669 -0.000095790 14 1 0.000313622 0.000008705 -0.000098881 15 1 -0.000941156 -0.000406026 0.000049816 16 1 -0.003287123 0.000483336 -0.000820130 ------------------------------------------------------------------- Cartesian Forces: Max 0.022336217 RMS 0.004951601 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 = 0.000004108 at pt 69 Maximum DWI gradient std dev = 0.018362120 at pt 59 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31381 NET REACTION COORDINATE UP TO THIS POINT = 3.14104 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413853 -0.030317 -0.288631 2 1 0 1.862195 0.014686 -1.265565 3 6 0 1.247997 -1.196104 0.304846 4 6 0 0.768777 1.225802 0.220314 5 1 0 0.810220 1.277175 1.301345 6 1 0 1.243482 2.112818 -0.181387 7 1 0 0.809503 -1.278947 1.277811 8 1 0 1.565639 -2.118284 -0.146153 9 6 0 -1.413853 -0.030317 0.288631 10 1 0 -1.862195 0.014686 1.265565 11 6 0 -1.247997 -1.196104 -0.304846 12 6 0 -0.768777 1.225802 -0.220314 13 1 0 -0.810220 1.277174 -1.301346 14 1 0 -1.243482 2.112818 0.181386 15 1 0 -0.809503 -1.278948 -1.277810 16 1 0 -1.565639 -2.118284 0.146154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.318629 2.075919 0.000000 4 C 1.500994 2.206853 2.470308 0.000000 5 H 2.145211 3.047878 2.702178 1.083044 0.000000 6 H 2.152570 2.441395 3.344459 1.083286 1.756278 7 H 2.092380 3.041448 1.070421 2.719140 2.556230 8 H 2.098319 2.427053 1.074575 3.457194 3.767631 9 C 2.886027 3.626299 2.905988 2.519201 2.771574 10 H 3.626298 4.503077 3.473081 3.079183 2.955835 11 C 2.905988 3.473081 2.569380 3.195121 3.596278 12 C 2.519201 3.079183 3.195121 1.599446 2.193472 13 H 2.771574 2.955835 3.596278 2.193472 3.065914 14 H 3.446067 4.017594 4.143872 2.199432 2.484009 15 H 2.735117 2.968436 2.597108 3.317999 3.976092 16 H 3.664152 4.276979 2.965155 4.078958 4.302128 6 7 8 9 10 6 H 0.000000 7 H 3.717751 0.000000 8 H 4.243495 1.817663 0.000000 9 C 3.446067 2.735117 3.664152 0.000000 10 H 4.017594 2.968435 4.276979 1.075842 0.000000 11 C 4.143872 2.597108 2.965155 1.318629 2.075919 12 C 2.199432 3.317999 4.078959 1.500994 2.206853 13 H 2.484009 3.976092 4.302128 2.145211 3.047878 14 H 2.513284 4.113511 5.089270 2.152570 2.441395 15 H 4.113511 3.025290 2.761600 2.092380 3.041448 16 H 5.089270 2.761599 3.144891 2.098319 2.427053 11 12 13 14 15 11 C 0.000000 12 C 2.470308 0.000000 13 H 2.702178 1.083044 0.000000 14 H 3.344459 1.083286 1.756278 0.000000 15 H 1.070421 2.719140 2.556230 3.717751 0.000000 16 H 1.074575 3.457194 3.767631 4.243495 1.817663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757321 3.8093430 2.3803128 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3880216402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668873059 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.002091915 0.000472283 -0.000499531 2 1 0.000519016 0.000414775 0.000201201 3 6 0.019821070 0.000488523 0.002819671 4 6 -0.004522201 -0.001375522 -0.000498745 5 1 -0.000252702 -0.000234499 0.000133904 6 1 -0.000175278 -0.000016692 0.000158190 7 1 0.001007997 -0.000380679 0.000090945 8 1 0.002924482 0.000631813 0.000744895 9 6 -0.002091919 0.000472283 0.000499528 10 1 -0.000519017 0.000414776 -0.000201202 11 6 -0.019821066 0.000488518 -0.002819677 12 6 0.004522204 -0.001375521 0.000498750 13 1 0.000252701 -0.000234499 -0.000133906 14 1 0.000175279 -0.000016693 -0.000158190 15 1 -0.001008000 -0.000380679 -0.000090939 16 1 -0.002924482 0.000631812 -0.000744895 ------------------------------------------------------------------- Cartesian Forces: Max 0.019821070 RMS 0.004281036 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 = 0.000000898 at pt 70 Maximum DWI gradient std dev = 0.023006512 at pt 59 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.45495 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417431 -0.029456 -0.289264 2 1 0 1.871868 0.021866 -1.263062 3 6 0 1.276351 -1.195205 0.309077 4 6 0 0.763613 1.223857 0.220282 5 1 0 0.806111 1.272320 1.301607 6 1 0 1.240347 2.111722 -0.177764 7 1 0 0.827403 -1.284591 1.276778 8 1 0 1.617237 -2.111641 -0.136692 9 6 0 -1.417431 -0.029456 0.289265 10 1 0 -1.871868 0.021866 1.263062 11 6 0 -1.276351 -1.195205 -0.309077 12 6 0 -0.763613 1.223856 -0.220283 13 1 0 -0.806111 1.272320 -1.301607 14 1 0 -1.240347 2.111723 0.177763 15 1 0 -0.827403 -1.284591 -1.276778 16 1 0 -1.617237 -2.111641 0.136692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.317910 2.075458 0.000000 4 C 1.502634 2.207560 2.474398 0.000000 5 H 2.144576 3.045817 2.700911 1.083244 0.000000 6 H 2.151380 2.438072 3.342765 1.083523 1.755476 7 H 2.091885 3.041139 1.070509 2.722602 2.557120 8 H 2.097306 2.425984 1.074601 3.461452 3.765345 9 C 2.893292 3.637560 2.935273 2.516447 2.768320 10 H 3.637560 4.516289 3.507511 3.078625 2.955790 11 C 2.935273 3.507511 2.626481 3.208354 3.608273 12 C 2.516447 3.078626 3.208354 1.589503 2.186900 13 H 2.768320 2.955790 3.608273 2.186900 3.062023 14 H 3.444785 4.016138 4.157738 2.192253 2.481051 15 H 2.754964 2.998847 2.636040 3.326384 3.981737 16 H 3.704881 4.322617 3.040136 4.098900 4.322133 6 7 8 9 10 6 H 0.000000 7 H 3.717682 0.000000 8 H 4.240346 1.818171 0.000000 9 C 3.444785 2.754964 3.704881 0.000000 10 H 4.016138 2.998847 4.322617 1.075839 0.000000 11 C 4.157738 2.636040 3.040136 1.317910 2.075458 12 C 2.192253 3.326384 4.098900 1.502634 2.207560 13 H 2.481051 3.981737 4.322133 2.144576 3.045817 14 H 2.506041 4.125332 5.108960 2.151380 2.438072 15 H 4.125332 3.042866 2.821360 2.091885 3.041139 16 H 5.108960 2.821360 3.246007 2.097306 2.425984 11 12 13 14 15 11 C 0.000000 12 C 2.474398 0.000000 13 H 2.700911 1.083244 0.000000 14 H 3.342765 1.083523 1.755476 0.000000 15 H 1.070509 2.722602 2.557120 3.717681 0.000000 16 H 1.074601 3.461452 3.765345 4.240346 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837811 3.7457896 2.3582306 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9114580327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000092 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671721319 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.002709388 0.000575329 -0.000253724 2 1 0.000473530 0.000368789 0.000151788 3 6 0.017522073 0.000479586 0.002072071 4 6 -0.002712116 -0.001496932 0.000045939 5 1 -0.000196369 -0.000243330 0.000120689 6 1 -0.000112405 -0.000035072 0.000204716 7 1 0.001009758 -0.000327103 0.000200596 8 1 0.002539138 0.000678735 0.000631645 9 6 -0.002709388 0.000575327 0.000253719 10 1 -0.000473531 0.000368788 -0.000151788 11 6 -0.017522081 0.000479585 -0.002072059 12 6 0.002712119 -0.001496932 -0.000045942 13 1 0.000196371 -0.000243330 -0.000120685 14 1 0.000112403 -0.000035071 -0.000204715 15 1 -0.001009751 -0.000327104 -0.000200606 16 1 -0.002539139 0.000678735 -0.000631645 ------------------------------------------------------------------- Cartesian Forces: Max 0.017522081 RMS 0.003752257 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 = 0.000000863 at pt 33 Maximum DWI gradient std dev = 0.025857063 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.76903 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422366 -0.028393 -0.289634 2 1 0 1.881792 0.029362 -1.260744 3 6 0 1.304719 -1.194072 0.312819 4 6 0 0.760027 1.221441 0.220911 5 1 0 0.802232 1.266650 1.302469 6 1 0 1.237924 2.110645 -0.173135 7 1 0 0.847755 -1.290292 1.276312 8 1 0 1.668194 -2.104063 -0.128153 9 6 0 -1.422366 -0.028393 0.289634 10 1 0 -1.881792 0.029363 1.260744 11 6 0 -1.304719 -1.194072 -0.312818 12 6 0 -0.760027 1.221441 -0.220912 13 1 0 -0.802232 1.266649 -1.302470 14 1 0 -1.237924 2.110645 0.173134 15 1 0 -0.847756 -1.290292 -1.276311 16 1 0 -1.668194 -2.104063 0.128153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.317421 2.075067 0.000000 4 C 1.503807 2.207875 2.477870 0.000000 5 H 2.143944 3.044075 2.699455 1.083325 0.000000 6 H 2.150133 2.434994 3.340923 1.083670 1.754868 7 H 2.091590 3.040949 1.070697 2.725870 2.557481 8 H 2.096405 2.424849 1.074548 3.464909 3.762749 9 C 2.903110 3.650269 2.965862 2.515879 2.766190 10 H 3.650269 4.530173 3.542487 3.079206 2.955775 11 C 2.965862 3.542487 2.683392 3.222228 3.619883 12 C 2.515879 3.079206 3.222228 1.582963 2.182518 13 H 2.766190 2.955775 3.619883 2.182518 3.059413 14 H 3.444819 4.015018 4.172014 2.187412 2.479911 15 H 2.778376 3.031858 2.677264 3.336981 3.988799 16 H 3.746266 4.368403 3.114546 4.118718 4.340936 6 7 8 9 10 6 H 0.000000 7 H 3.717458 0.000000 8 H 4.236853 1.818753 0.000000 9 C 3.444819 2.778376 3.746266 0.000000 10 H 4.015018 3.031858 4.368403 1.075855 0.000000 11 C 4.172014 2.677264 3.114546 1.317421 2.075067 12 C 2.187412 3.336982 4.118718 1.503807 2.207875 13 H 2.479911 3.988799 4.340936 2.143944 3.044075 14 H 2.499944 4.139255 5.128358 2.150133 2.434994 15 H 4.139255 3.064415 2.882792 2.091590 3.040949 16 H 5.128358 2.882792 3.346218 2.096405 2.424849 11 12 13 14 15 11 C 0.000000 12 C 2.477870 0.000000 13 H 2.699455 1.083325 0.000000 14 H 3.340923 1.083670 1.754868 0.000000 15 H 1.070697 2.725870 2.557481 3.717458 0.000000 16 H 1.074548 3.464909 3.762749 4.236853 1.818753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939485 3.6784694 2.3347810 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3909099349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000108 0.000000 Rot= 1.000000 0.000000 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=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674229972 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.003080983 0.000616784 -0.000055618 2 1 0.000423908 0.000328822 0.000112896 3 6 0.015446519 0.000518145 0.001496477 4 6 -0.001789960 -0.001583565 0.000348843 5 1 -0.000149947 -0.000243606 0.000153207 6 1 -0.000065393 -0.000021533 0.000232549 7 1 0.000987598 -0.000271164 0.000241379 8 1 0.002164258 0.000656122 0.000505054 9 6 -0.003080987 0.000616786 0.000055618 10 1 -0.000423909 0.000328823 -0.000112897 11 6 -0.015446504 0.000518137 -0.001496500 12 6 0.001789961 -0.001583565 -0.000348834 13 1 0.000149946 -0.000243606 -0.000153211 14 1 0.000065396 -0.000021536 -0.000232550 15 1 -0.000987611 -0.000271164 -0.000241359 16 1 -0.002164259 0.000656123 -0.000505054 ------------------------------------------------------------------- Cartesian Forces: Max 0.015446519 RMS 0.003315075 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 = 0.000001515 at pt 68 Maximum DWI gradient std dev = 0.027969629 at pt 39 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.08322 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428467 -0.027179 -0.289762 2 1 0 1.891716 0.037187 -1.258669 3 6 0 1.333040 -1.192698 0.316049 4 6 0 0.757153 1.218613 0.222098 5 1 0 0.798558 1.260140 1.304021 6 1 0 1.235998 2.109619 -0.167333 7 1 0 0.870250 -1.295928 1.276215 8 1 0 1.717517 -2.095827 -0.120883 9 6 0 -1.428467 -0.027179 0.289762 10 1 0 -1.891716 0.037188 1.258669 11 6 0 -1.333040 -1.192698 -0.316048 12 6 0 -0.757153 1.218612 -0.222098 13 1 0 -0.798558 1.260140 -1.304021 14 1 0 -1.235998 2.109619 0.167332 15 1 0 -0.870250 -1.295928 -1.276215 16 1 0 -1.717517 -2.095827 0.120884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.317022 2.074722 0.000000 4 C 1.504879 2.208091 2.480905 0.000000 5 H 2.143390 3.042694 2.697809 1.083511 0.000000 6 H 2.148939 2.432274 3.338918 1.083901 1.754380 7 H 2.091319 3.040761 1.070865 2.728895 2.557225 8 H 2.095561 2.423768 1.074419 3.467773 3.759967 9 C 2.915120 3.664069 2.997507 2.516647 2.765059 10 H 3.664069 4.544375 3.577737 3.080057 2.955545 11 C 2.997507 3.577737 2.739988 3.236190 3.631081 12 C 2.516647 3.080057 3.236190 1.578111 2.179679 13 H 2.765059 2.955545 3.631081 2.179679 3.058212 14 H 3.445899 4.013857 4.186571 2.183929 2.480543 15 H 2.804803 3.066914 2.720377 3.349074 3.997002 16 H 3.787500 4.413557 3.187418 4.137602 4.358092 6 7 8 9 10 6 H 0.000000 7 H 3.716901 0.000000 8 H 4.233179 1.819226 0.000000 9 C 3.445899 2.804802 3.787500 0.000000 10 H 4.013857 3.066914 4.413557 1.075882 0.000000 11 C 4.186571 2.720377 3.187418 1.317022 2.074722 12 C 2.183929 3.349074 4.137602 1.504879 2.208091 13 H 2.480543 3.997002 4.358092 2.143390 3.042694 14 H 2.494548 4.154956 5.147048 2.148939 2.432274 15 H 4.154956 3.089376 2.944686 2.091319 3.040761 16 H 5.147048 2.944685 3.443532 2.095561 2.423768 11 12 13 14 15 11 C 0.000000 12 C 2.480905 0.000000 13 H 2.697809 1.083511 0.000000 14 H 3.338918 1.083901 1.754380 0.000000 15 H 1.070864 2.728895 2.557225 3.716901 0.000000 16 H 1.074419 3.467773 3.759967 4.233179 1.819226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060929 3.6094556 2.3106282 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8484466029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000119 0.000000 Rot= 1.000000 0.000000 0.000117 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676442498 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.003172650 0.000734458 0.000064231 2 1 0.000368626 0.000290882 0.000079482 3 6 0.013588511 0.000523201 0.001041829 4 6 -0.001110253 -0.001611455 0.000594318 5 1 -0.000182191 -0.000243696 0.000098969 6 1 -0.000095118 -0.000052119 0.000262000 7 1 0.000916117 -0.000217444 0.000294894 8 1 0.001857660 0.000576171 0.000376880 9 6 -0.003172646 0.000734450 -0.000064241 10 1 -0.000368627 0.000290879 -0.000079481 11 6 -0.013588542 0.000523212 -0.001041780 12 6 0.001110256 -0.001611454 -0.000594328 13 1 0.000182194 -0.000243695 -0.000098961 14 1 0.000095113 -0.000052115 -0.000261999 15 1 -0.000916089 -0.000217447 -0.000294935 16 1 -0.001857660 0.000576170 -0.000376879 ------------------------------------------------------------------- Cartesian Forces: Max 0.013588542 RMS 0.002930494 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 = 0.000001639 at pt 69 Maximum DWI gradient std dev = 0.027419606 at pt 39 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39746 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435452 -0.025669 -0.289698 2 1 0 1.901523 0.045338 -1.256826 3 6 0 1.361208 -1.191166 0.318825 4 6 0 0.755137 1.215302 0.223844 5 1 0 0.793920 1.252829 1.305888 6 1 0 1.233541 2.108687 -0.160586 7 1 0 0.894191 -1.301280 1.276572 8 1 0 1.765688 -2.087148 -0.114593 9 6 0 -1.435452 -0.025669 0.289698 10 1 0 -1.901523 0.045338 1.256826 11 6 0 -1.361208 -1.191166 -0.318825 12 6 0 -0.755137 1.215302 -0.223844 13 1 0 -0.793920 1.252829 -1.305888 14 1 0 -1.233541 2.108687 0.160585 15 1 0 -0.894191 -1.301280 -1.276572 16 1 0 -1.765688 -2.087148 0.114593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.316889 2.074502 0.000000 4 C 1.505511 2.208031 2.483431 0.000000 5 H 2.142899 3.041763 2.696149 1.083389 0.000000 6 H 2.147769 2.430093 3.336939 1.083879 1.753940 7 H 2.091256 3.040757 1.071218 2.731438 2.556244 8 H 2.095093 2.422941 1.074355 3.470148 3.757332 9 C 2.928786 3.678611 3.029940 2.518536 2.763566 10 H 3.678611 4.558685 3.613059 3.081186 2.953956 11 C 3.029940 3.613059 2.796094 3.250306 3.641068 12 C 2.518536 3.081186 3.250306 1.575230 2.177399 13 H 2.763566 2.953956 3.641068 2.177399 3.056568 14 H 3.446992 4.011869 4.200808 2.181050 2.480889 15 H 2.833432 3.103189 2.764822 3.362248 4.005283 16 H 3.828896 4.458331 3.259136 4.156040 4.373353 6 7 8 9 10 6 H 0.000000 7 H 3.715973 0.000000 8 H 4.229695 1.820010 0.000000 9 C 3.446992 2.833432 3.828896 0.000000 10 H 4.011869 3.103189 4.458331 1.075919 0.000000 11 C 4.200808 2.764822 3.259136 1.316889 2.074502 12 C 2.181050 3.362248 4.156040 1.505511 2.208031 13 H 2.480889 4.005283 4.373353 2.142899 3.041763 14 H 2.487900 4.171396 5.164893 2.147769 2.430093 15 H 4.171396 3.117187 3.007114 2.091256 3.040757 16 H 5.164893 3.007115 3.538805 2.095093 2.422941 11 12 13 14 15 11 C 0.000000 12 C 2.483431 0.000000 13 H 2.696149 1.083389 0.000000 14 H 3.336939 1.083879 1.753940 0.000000 15 H 1.071218 2.731438 2.556244 3.715973 0.000000 16 H 1.074355 3.470148 3.757332 4.229695 1.820010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201494 3.5398190 2.2861196 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2953359779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000133 0.000000 Rot= 1.000000 0.000000 0.000115 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678392680 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.003160596 0.000602401 0.000225624 2 1 0.000314951 0.000267514 0.000055199 3 6 0.011925206 0.000664284 0.000714251 4 6 -0.001173174 -0.001662443 0.000617292 5 1 -0.000105691 -0.000240520 0.000232133 6 1 0.000008522 0.000019491 0.000266723 7 1 0.000903851 -0.000182057 0.000220262 8 1 0.001533134 0.000531337 0.000277100 9 6 -0.003160607 0.000602418 -0.000225607 10 1 -0.000314954 0.000267521 -0.000055203 11 6 -0.011925138 0.000664251 -0.000714359 12 6 0.001173173 -0.001662446 -0.000617270 13 1 0.000105686 -0.000240522 -0.000232145 14 1 -0.000008512 0.000019484 -0.000266726 15 1 -0.000903911 -0.000182053 -0.000220171 16 1 -0.001533132 0.000531341 -0.000277103 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925206 RMS 0.002598574 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 = 0.000001660 at pt 70 Maximum DWI gradient std dev = 0.031074264 at pt 39 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.71171 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443105 -0.024182 -0.289416 2 1 0 1.910747 0.053950 -1.255296 3 6 0 1.389328 -1.189298 0.321021 4 6 0 0.752314 1.211713 0.226055 5 1 0 0.789793 1.244393 1.308819 6 1 0 1.232371 2.107742 -0.151924 7 1 0 0.920289 -1.306801 1.276831 8 1 0 1.810860 -2.078019 -0.110372 9 6 0 -1.443105 -0.024182 0.289416 10 1 0 -1.910746 0.053951 1.255296 11 6 0 -1.389328 -1.189298 -0.321021 12 6 0 -0.752314 1.211713 -0.226056 13 1 0 -0.789793 1.244393 -1.308820 14 1 0 -1.232371 2.107742 0.151923 15 1 0 -0.920290 -1.306801 -1.276831 16 1 0 -1.810860 -2.078019 0.110372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 C 1.316442 2.074203 0.000000 4 C 1.506765 2.208343 2.485892 0.000000 5 H 2.142535 3.041114 2.694075 1.083905 0.000000 6 H 2.146722 2.428103 3.334484 1.084523 1.753572 7 H 2.090832 3.040447 1.071157 2.734092 2.554730 8 H 2.094170 2.422008 1.074064 3.472181 3.754345 9 C 2.943680 3.693312 3.062869 2.520181 2.763024 10 H 3.693312 4.572404 3.648154 3.080850 2.951768 11 C 3.062869 3.648154 2.851867 3.263552 3.650726 12 C 2.520181 3.080850 3.263552 1.571085 2.176006 13 H 2.763024 2.951768 3.650726 2.176006 3.057307 14 H 3.449355 4.009677 4.215729 2.178838 2.484537 15 H 2.864565 3.141158 2.810920 3.376267 4.014793 16 H 3.868638 4.501189 3.327972 4.171999 4.386126 6 7 8 9 10 6 H 0.000000 7 H 3.714544 0.000000 8 H 4.225751 1.819952 0.000000 9 C 3.449355 2.864564 3.868638 0.000000 10 H 4.009677 3.141158 4.501189 1.075973 0.000000 11 C 4.215729 2.810919 3.327973 1.316442 2.074203 12 C 2.178838 3.376267 4.172000 1.506765 2.208343 13 H 2.484538 4.014793 4.386126 2.142535 3.041114 14 H 2.483399 4.190282 5.181761 2.146722 2.428103 15 H 4.190283 3.147843 3.068319 2.090832 3.040447 16 H 5.181761 3.068318 3.628441 2.094170 2.422008 11 12 13 14 15 11 C 0.000000 12 C 2.485892 0.000000 13 H 2.694075 1.083905 0.000000 14 H 3.334484 1.084523 1.753572 0.000000 15 H 1.071157 2.734092 2.554730 3.714544 0.000000 16 H 1.074064 3.472181 3.754345 4.225751 1.819952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361174 3.4714655 2.2619708 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7581358927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000117 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109692 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.002788361 0.001041056 0.000163611 2 1 0.000237722 0.000220923 0.000034635 3 6 0.010468475 0.000479812 0.000401298 4 6 -0.000011233 -0.001509609 0.000981351 5 1 -0.000304957 -0.000247388 -0.000045233 6 1 -0.000261547 -0.000204160 0.000333578 7 1 0.000704286 -0.000132836 0.000418981 8 1 0.001426506 0.000352192 0.000152415 9 6 -0.002788336 0.001041011 -0.000163659 10 1 -0.000237719 0.000220907 -0.000034627 11 6 -0.010468629 0.000479890 -0.000401050 12 6 0.000011238 -0.001509600 -0.000981389 13 1 0.000304966 -0.000247385 0.000045258 14 1 0.000261526 -0.000204147 -0.000333574 15 1 -0.000704149 -0.000132847 -0.000419186 16 1 -0.001426512 0.000352182 -0.000152408 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468629 RMS 0.002286417 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 = 0.000001359 at pt 75 Maximum DWI gradient std dev = 0.048273605 at pt 39 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.02590 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450997 -0.021836 -0.289032 2 1 0 1.919443 0.062689 -1.253977 3 6 0 1.416961 -1.187598 0.323107 4 6 0 0.752605 1.207352 0.229149 5 1 0 0.782277 1.235378 1.311257 6 1 0 1.227344 2.107004 -0.143483 7 1 0 0.945837 -1.311264 1.278311 8 1 0 1.858385 -2.068727 -0.105221 9 6 0 -1.450997 -0.021836 0.289032 10 1 0 -1.919443 0.062689 1.253977 11 6 0 -1.416961 -1.187598 -0.323107 12 6 0 -0.752605 1.207352 -0.229149 13 1 0 -0.782277 1.235378 -1.311257 14 1 0 -1.227344 2.107004 0.143483 15 1 0 -0.945836 -1.311264 -1.278311 16 1 0 -1.858385 -2.068727 0.105222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.317146 2.074343 0.000000 4 C 1.505711 2.207131 2.487163 0.000000 5 H 2.142125 3.041179 2.692596 1.082877 0.000000 6 H 2.145499 2.427225 3.332876 1.083331 1.753307 7 H 2.091501 3.041075 1.072224 2.735235 2.552102 8 H 2.095118 2.422045 1.074575 3.473795 3.752537 9 C 2.959007 3.707814 3.096020 2.523955 2.759174 10 H 3.707815 4.585508 3.682571 3.082267 2.945806 11 C 3.096020 3.682571 2.906665 3.278382 3.657677 12 C 2.523955 3.082267 3.278382 1.573434 2.174741 13 H 2.759174 2.945806 3.657677 2.174741 3.053753 14 H 3.448556 4.004296 4.228358 2.176444 2.482338 15 H 2.895877 3.177761 2.857033 3.391248 4.022141 16 H 3.911165 4.545585 3.398787 4.191101 4.398265 6 7 8 9 10 6 H 0.000000 7 H 3.712857 0.000000 8 H 4.223318 1.822267 0.000000 9 C 3.448556 2.895878 3.911165 0.000000 10 H 4.004296 3.177762 4.545585 1.075967 0.000000 11 C 4.228358 2.857034 3.398787 1.317146 2.074343 12 C 2.176444 3.391249 4.191101 1.505711 2.207131 13 H 2.482338 4.022142 4.398264 2.142125 3.041179 14 H 2.471404 4.206555 5.198107 2.145499 2.427225 15 H 4.206555 3.180368 3.132657 2.091501 3.041076 16 H 5.198107 3.132659 3.722723 2.095118 2.422045 11 12 13 14 15 11 C 0.000000 12 C 2.487163 0.000000 13 H 2.692596 1.082877 0.000000 14 H 3.332876 1.083331 1.753307 0.000000 15 H 1.072225 2.735234 2.552102 3.712857 0.000000 16 H 1.074575 3.473795 3.752537 4.223318 1.822268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536121 3.4024477 2.2374301 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1960475614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000159 0.000000 Rot= 1.000000 0.000000 0.000146 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681607367 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.003014972 -0.000235171 0.000625769 2 1 0.000241327 0.000243976 0.000004516 3 6 0.009223759 0.001107107 0.000247388 4 6 -0.002765518 -0.001722118 0.000332755 5 1 0.000165204 -0.000231172 0.000629629 6 1 0.000502844 0.000359006 0.000223633 7 1 0.000999121 -0.000151501 -0.000138572 8 1 0.000784533 0.000629901 0.000192673 9 6 -0.003015033 -0.000235055 -0.000625649 10 1 -0.000241336 0.000244019 -0.000004534 11 6 -0.009223399 0.001106898 -0.000247982 12 6 0.002765506 -0.001722140 -0.000332669 13 1 -0.000165223 -0.000231181 -0.000629681 14 1 -0.000502796 0.000358974 -0.000223641 15 1 -0.000999448 -0.000151475 0.000139058 16 1 -0.000784513 0.000629932 -0.000192696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009223759 RMS 0.002138337 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 = 0.000004264 at pt 22 Maximum DWI gradient std dev = 0.121562180 at pt 29 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31349 NET REACTION COORDINATE UP TO THIS POINT = 5.33940 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459141 -0.021037 -0.288289 2 1 0 1.927364 0.072796 -1.252850 3 6 0 1.444395 -1.184796 0.323532 4 6 0 0.743961 1.203741 0.231828 5 1 0 0.779144 1.223672 1.316814 6 1 0 1.232345 2.105975 -0.128485 7 1 0 0.978487 -1.318763 1.277225 8 1 0 1.894498 -2.058126 -0.107656 9 6 0 -1.459141 -0.021037 0.288289 10 1 0 -1.927363 0.072797 1.252850 11 6 0 -1.444395 -1.184796 -0.323532 12 6 0 -0.743961 1.203741 -0.231829 13 1 0 -0.779144 1.223671 -1.316815 14 1 0 -1.232344 2.105975 0.128484 15 1 0 -0.978490 -1.318763 -1.277224 16 1 0 -1.894498 -2.058125 0.107656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076296 0.000000 3 C 1.314868 2.073590 0.000000 4 C 1.510658 2.209920 2.490809 0.000000 5 H 2.141974 3.040739 2.688845 1.085739 0.000000 6 H 2.145030 2.425090 3.328432 1.087368 1.752923 7 H 2.089487 3.039421 1.069835 2.740599 2.550544 8 H 2.090907 2.419375 1.072949 3.475451 3.747442 9 C 2.974696 3.721872 3.128274 2.521296 2.759906 10 H 3.721871 4.597548 3.716709 3.075304 2.941731 11 C 3.128274 3.716709 2.960372 3.286707 3.665457 12 C 2.521296 3.075304 3.286707 1.558490 2.172220 13 H 2.759907 2.941732 3.665457 2.172221 3.060108 14 H 3.455716 4.003205 4.246428 2.174969 2.497332 15 H 2.933280 3.221958 2.907016 3.406921 4.035131 16 H 3.943780 4.582404 3.457964 4.197221 4.402342 6 7 8 9 10 6 H 0.000000 7 H 3.710700 0.000000 8 H 4.216469 1.817589 0.000000 9 C 3.455717 2.933277 3.943780 0.000000 10 H 4.003205 3.221955 4.582404 1.076296 0.000000 11 C 4.246428 2.907013 3.457964 1.314868 2.073591 12 C 2.174969 3.406919 4.197221 1.510658 2.209920 13 H 2.497333 4.035130 4.402342 2.141974 3.040739 14 H 2.478049 4.235116 5.212738 2.145030 2.425090 15 H 4.235118 3.217914 3.188826 2.089486 3.039420 16 H 5.212738 3.188822 3.795109 2.090907 2.419376 11 12 13 14 15 11 C 0.000000 12 C 2.490809 0.000000 13 H 2.688844 1.085739 0.000000 14 H 3.328432 1.087368 1.752923 0.000000 15 H 1.069833 2.740599 2.550544 3.710699 0.000000 16 H 1.072949 3.475451 3.747442 4.216469 1.817587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734633 3.3426875 2.2163015 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7858194079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682835695 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.001274245 0.003228856 -0.000460446 2 1 -0.000059845 0.000045225 0.000101187 3 6 0.008553246 -0.000531114 -0.000284421 4 6 0.005649761 -0.000790793 0.002559214 5 1 -0.001025510 -0.000243360 -0.001059153 6 1 -0.001629440 -0.001341450 0.000595931 7 1 -0.000304225 -0.000020313 0.001526609 8 1 0.001651142 -0.000347107 -0.000180513 9 6 -0.001274117 0.003228566 0.000460153 10 1 0.000059863 0.000045127 -0.000101149 11 6 -0.008554014 -0.000530603 0.000285745 12 6 -0.005649728 -0.000790740 -0.002559387 13 1 0.001025550 -0.000243342 0.001059260 14 1 0.001629334 -0.001341384 -0.000595920 15 1 0.000304932 -0.000020382 -0.001527685 16 1 -0.001651194 -0.000347185 0.000180573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008554014 RMS 0.002391352 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 = 0.000038400 at pt 23 Maximum DWI gradient std dev = 0.355469034 at pt 58 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30911 NET REACTION COORDINATE UP TO THIS POINT = 5.64851 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464580 -0.015107 -0.287815 2 1 0 1.934085 0.082478 -1.251058 3 6 0 1.466586 -1.184967 0.325062 4 6 0 0.757998 1.197443 0.238370 5 1 0 0.760773 1.211599 1.318095 6 1 0 1.213410 2.106722 -0.119773 7 1 0 1.002523 -1.322821 1.284300 8 1 0 1.961148 -2.046053 -0.098385 9 6 0 -1.464580 -0.015107 0.287815 10 1 0 -1.934085 0.082478 1.251058 11 6 0 -1.466587 -1.184967 -0.325061 12 6 0 -0.757998 1.197443 -0.238370 13 1 0 -0.760773 1.211599 -1.318095 14 1 0 -1.213410 2.106722 0.119773 15 1 0 -1.002519 -1.322821 -1.284300 16 1 0 -1.961149 -2.046053 0.098386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.320680 2.075843 0.000000 4 C 1.498801 2.201073 2.487065 0.000000 5 H 2.139883 3.041730 2.688460 1.079821 0.000000 6 H 2.143242 2.428321 3.331246 1.078172 1.753166 7 H 2.096464 3.044785 1.074475 2.739615 2.546148 8 H 2.099335 2.420750 1.079522 3.475808 3.749615 9 C 2.985185 3.732100 3.156216 2.532306 2.741985 10 H 3.732100 4.606877 3.745457 3.084800 2.922613 11 C 3.156216 3.745458 3.004358 3.307886 3.661233 12 C 2.532306 3.084800 3.307886 1.589191 2.174730 13 H 2.741985 2.922613 3.661233 2.174730 3.043781 14 H 3.440919 3.985407 4.249676 2.174237 2.476817 15 H 2.964739 3.255704 2.950514 3.430696 4.037938 16 H 4.001189 4.639449 3.541500 4.234811 4.416882 6 7 8 9 10 6 H 0.000000 7 H 3.711827 0.000000 8 H 4.219611 1.831351 0.000000 9 C 3.440918 2.964742 4.001188 0.000000 10 H 3.985406 3.255707 4.639448 1.076008 0.000000 11 C 4.249676 2.950517 3.541499 1.320679 2.075842 12 C 2.174236 3.430698 4.234810 1.498801 2.201073 13 H 2.476816 4.037940 4.416882 2.139883 3.041730 14 H 2.438614 4.245969 5.231726 2.143241 2.428321 15 H 4.245967 3.258512 3.273038 2.096465 3.044786 16 H 5.231726 3.273042 3.927229 2.099335 2.420749 11 12 13 14 15 11 C 0.000000 12 C 2.487065 0.000000 13 H 2.688460 1.079821 0.000000 14 H 3.331245 1.078173 1.753166 0.000000 15 H 1.074478 2.739615 2.546148 3.711828 0.000000 16 H 1.079522 3.475808 3.749616 4.219611 1.831354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6908254 3.2761412 2.1922836 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1235720280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000258 0.000000 Rot= 1.000000 0.000000 0.000433 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683367501 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.004829074 -0.005813970 0.002398812 2 1 0.000222921 0.000210829 -0.000007815 3 6 0.010631825 0.002751707 -0.001603254 4 6 -0.014497402 -0.002443782 -0.001379289 5 1 0.001771335 -0.000051721 0.002606107 6 1 0.003471178 0.002699060 -0.000477445 7 1 0.001198820 -0.000196779 -0.001759376 8 1 -0.002882952 0.002844728 0.001189627 9 6 -0.004829186 -0.005813448 -0.002398352 10 1 -0.000222988 0.000210969 0.000007784 11 6 -0.010630611 0.002750815 0.001601080 12 6 0.014497339 -0.002443850 0.001379512 13 1 -0.001771369 -0.000051737 -0.002606260 14 1 -0.003471044 0.002698952 0.000477425 15 1 -0.001199965 -0.000196606 0.001761167 16 1 0.002883027 0.002844833 -0.001189723 ------------------------------------------------------------------- Cartesian Forces: Max 0.014497402 RMS 0.004359206 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 = 0.000256880 at pt 23 Maximum DWI gradient std dev = 0.701343789 at pt 26 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 5.95034 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472609 -0.017758 -0.285638 2 1 0 1.943476 0.093457 -1.247708 3 6 0 1.492455 -1.179786 0.324677 4 6 0 0.734136 1.195275 0.239391 5 1 0 0.758656 1.195712 1.327019 6 1 0 1.226975 2.107455 -0.096907 7 1 0 1.037306 -1.330548 1.280954 8 1 0 1.991618 -2.030243 -0.098940 9 6 0 -1.472609 -0.017758 0.285638 10 1 0 -1.943478 0.093457 1.247708 11 6 0 -1.492454 -1.179786 -0.324677 12 6 0 -0.734136 1.195275 -0.239392 13 1 0 -0.758656 1.195712 -1.327019 14 1 0 -1.226975 2.107455 0.096906 15 1 0 -1.037305 -1.330548 -1.280953 16 1 0 -1.991618 -2.030243 0.098940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076877 0.000000 3 C 1.312702 2.072912 0.000000 4 C 1.514083 2.210876 2.494642 0.000000 5 H 2.140771 3.041050 2.680698 1.087904 0.000000 6 H 2.147670 2.427737 3.324781 1.089981 1.754469 7 H 2.089765 3.040241 1.069745 2.748918 2.541999 8 H 2.086701 2.414971 1.073263 3.478462 3.736354 9 C 3.000110 3.746085 3.184876 2.518593 2.745092 10 H 3.746086 4.619038 3.778725 3.065994 2.919381 11 C 3.184876 3.778724 3.054725 3.304057 3.665868 12 C 2.518593 3.065993 3.304057 1.544362 2.163809 13 H 2.745091 2.919379 3.665868 2.163809 3.057148 14 H 3.456967 3.989479 4.272369 2.167563 2.507426 15 H 3.002288 3.303627 3.000077 3.439365 4.050800 16 H 4.024781 4.669961 3.593466 4.225332 4.413499 6 7 8 9 10 6 H 0.000000 7 H 3.708684 0.000000 8 H 4.207758 1.817799 0.000000 9 C 3.456967 3.002290 4.024781 0.000000 10 H 3.989479 3.303629 4.669962 1.076878 0.000000 11 C 4.272368 3.000078 3.593465 1.312703 2.072912 12 C 2.167563 3.439366 4.225332 1.514083 2.210877 13 H 2.507425 4.050801 4.413498 2.140771 3.041051 14 H 2.461592 4.283550 5.245783 2.147670 2.427737 15 H 4.283549 3.296570 3.325823 2.089764 3.040241 16 H 5.245783 3.325825 3.988148 2.086702 2.414971 11 12 13 14 15 11 C 0.000000 12 C 2.494642 0.000000 13 H 2.680698 1.087904 0.000000 14 H 3.324781 1.089981 1.754469 0.000000 15 H 1.069745 2.748917 2.541998 3.708683 0.000000 16 H 1.073263 3.478462 3.736354 4.207758 1.817799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7173720 3.2332305 2.1780204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0320896353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000500 0.000000 Rot= 1.000000 0.000000 0.000311 0.000000 Ang= -0.04 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=4723999. 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) = -231.684611968 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.000018249 0.006872044 -0.001782571 2 1 -0.000272621 -0.000228399 0.000385632 3 6 0.010171726 -0.002511341 0.001116970 4 6 0.011114549 -0.000655730 0.005391437 5 1 -0.001111688 0.000151992 -0.002278880 6 1 -0.002184816 -0.002874068 0.000765862 7 1 -0.001383341 0.000012694 0.001376534 8 1 0.000085659 -0.000767122 -0.000564131 9 6 0.000018055 0.006871873 0.001782539 10 1 0.000272722 -0.000228344 -0.000385704 11 6 -0.010171843 -0.002511230 -0.001116688 12 6 -0.011114573 -0.000655735 -0.005391236 13 1 0.001111614 0.000151948 0.002278803 14 1 0.002184952 -0.002874116 -0.000765875 15 1 0.001383427 0.000012566 -0.001376764 16 1 -0.000085573 -0.000767033 0.000564069 ------------------------------------------------------------------- Cartesian Forces: Max 0.011114573 RMS 0.003761214 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 = 0.000302157 at pt 24 Maximum DWI gradient std dev = 0.685145095 at pt 27 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30045 NET REACTION COORDINATE UP TO THIS POINT = 6.25079 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477763 -0.012228 -0.285094 2 1 0 1.946353 0.105639 -1.246933 3 6 0 1.521558 -1.180749 0.325323 4 6 0 0.754173 1.191944 0.253465 5 1 0 0.749329 1.181465 1.335285 6 1 0 1.234621 2.106622 -0.074113 7 1 0 1.059012 -1.340602 1.282728 8 1 0 2.009767 -2.024013 -0.112624 9 6 0 -1.477763 -0.012229 0.285095 10 1 0 -1.946352 0.105640 1.246934 11 6 0 -1.521558 -1.180749 -0.325323 12 6 0 -0.754173 1.191943 -0.253465 13 1 0 -0.749330 1.181464 -1.335286 14 1 0 -1.234619 2.106622 0.074113 15 1 0 -1.059016 -1.340602 -1.282728 16 1 0 -2.009766 -2.024013 0.112624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076384 0.000000 3 C 1.319078 2.075388 0.000000 4 C 1.504546 2.202849 2.494737 0.000000 5 H 2.140363 3.042716 2.682614 1.081882 0.000000 6 H 2.143166 2.426109 3.323957 1.083870 1.754374 7 H 2.097139 3.046009 1.075233 2.750654 2.541552 8 H 2.088073 2.413731 1.068288 3.471731 3.736340 9 C 3.010025 3.753076 3.219159 2.536251 2.736375 10 H 3.753075 4.623043 3.811897 3.075691 2.903774 11 C 3.219159 3.811898 3.111895 3.338206 3.673501 12 C 2.536251 3.075692 3.338205 1.591253 2.187408 13 H 2.736375 2.903776 3.673501 2.187409 3.062340 14 H 3.460574 3.983426 4.297258 2.196383 2.526365 15 H 3.032343 3.335437 3.044790 3.472943 4.060164 16 H 4.045777 4.694112 3.636837 4.242826 4.402567 6 7 8 9 10 6 H 0.000000 7 H 3.708801 0.000000 8 H 4.202913 1.821536 0.000000 9 C 3.460576 3.032338 4.045779 0.000000 10 H 3.983426 3.335432 4.694113 1.076384 0.000000 11 C 4.297259 3.044786 3.636838 1.319079 2.075389 12 C 2.196384 3.472940 4.242826 1.504546 2.202849 13 H 2.526368 4.060162 4.402568 2.140362 3.042716 14 H 2.473684 4.313333 5.255764 2.143166 2.426109 15 H 4.313337 3.326801 3.354643 2.097139 3.046008 16 H 5.255764 3.354637 4.025839 2.088073 2.413732 11 12 13 14 15 11 C 0.000000 12 C 2.494737 0.000000 13 H 2.682613 1.081883 0.000000 14 H 3.323958 1.083870 1.754374 0.000000 15 H 1.075230 2.750654 2.541552 3.708801 0.000000 16 H 1.068288 3.471730 3.736339 4.202914 1.821533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7190762 3.1590012 2.1475116 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0464434179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000056 0.000000 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723909. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685454066 A.U. after 10 cycles NFock= 10 Conv=0.88D-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= 2147 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 0.004881385 -0.001892904 0.003131311 2 1 -0.000709301 -0.000290684 -0.000281662 3 6 0.001954076 0.006254972 0.000529296 4 6 -0.011738791 -0.001441513 -0.002828797 5 1 0.000040682 0.000017928 0.001162705 6 1 -0.000366354 0.000103395 -0.000105229 7 1 0.001552526 0.000620048 -0.001622197 8 1 0.002403747 -0.003371425 -0.001402760 9 6 -0.004881088 -0.001893212 -0.003131731 10 1 0.000709278 -0.000290884 0.000281752 11 6 -0.001954969 0.006255799 -0.000527614 12 6 0.011738940 -0.001441443 0.002828314 13 1 -0.000040578 0.000017996 -0.001162413 14 1 0.000365996 0.000103637 0.000105270 15 1 -0.001551559 0.000619993 0.001620767 16 1 -0.002403990 -0.003371703 0.001402987 ------------------------------------------------------------------- Cartesian Forces: Max 0.011738940 RMS 0.003259846 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 = 0.000297562 at pt 22 Maximum DWI gradient std dev = 0.844749301 at pt 24 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29902 NET REACTION COORDINATE UP TO THIS POINT = 6.54981 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484939 -0.009133 -0.282461 2 1 0 1.938376 0.118948 -1.248859 3 6 0 1.533866 -1.177293 0.320492 4 6 0 0.730506 1.184606 0.252422 5 1 0 0.722476 1.158366 1.338934 6 1 0 1.213045 2.105791 -0.051399 7 1 0 1.114745 -1.351533 1.282466 8 1 0 2.078576 -2.007996 -0.119425 9 6 0 -1.484939 -0.009133 0.282461 10 1 0 -1.938374 0.118948 1.248859 11 6 0 -1.533867 -1.177293 -0.320491 12 6 0 -0.730506 1.184606 -0.252422 13 1 0 -0.722477 1.158366 -1.338935 14 1 0 -1.213046 2.105791 0.051399 15 1 0 -1.114741 -1.351534 -1.282466 16 1 0 -2.078577 -2.007996 0.119427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075144 0.000000 3 C 1.315501 2.075267 0.000000 4 C 1.510061 2.201913 2.495714 0.000000 5 H 2.138534 3.042281 2.674114 1.086859 0.000000 6 H 2.144812 2.430546 3.319619 1.083390 1.752512 7 H 2.094773 3.041100 1.063681 2.764169 2.540995 8 H 2.091515 2.412295 1.086417 3.485437 3.740544 9 C 3.023130 3.752390 3.237164 2.516766 2.711434 10 H 3.752388 4.611701 3.820806 3.041616 2.858081 11 C 3.237165 3.820809 3.133983 3.321773 3.646928 12 C 2.516766 3.041618 3.321774 1.545775 2.155055 13 H 2.711435 2.858084 3.646928 2.155055 3.042839 14 H 3.444342 3.945842 4.289124 2.160181 2.510300 15 H 3.091987 3.388948 3.100799 3.491822 4.067765 16 H 4.105559 4.746789 3.712175 4.254566 4.399880 6 7 8 9 10 6 H 0.000000 7 H 3.707013 0.000000 8 H 4.204404 1.823517 0.000000 9 C 3.444341 3.091990 4.105558 0.000000 10 H 3.945841 3.388949 4.746786 1.075144 0.000000 11 C 4.289123 3.100802 3.712175 1.315501 2.075265 12 C 2.160181 3.491823 4.254566 1.510061 2.201912 13 H 2.510300 4.067765 4.399881 2.138534 3.042281 14 H 2.428268 4.345943 5.271356 2.144813 2.430547 15 H 4.345942 3.398453 3.461341 2.094775 3.041102 16 H 5.271356 3.461345 4.164009 2.091515 2.412294 11 12 13 14 15 11 C 0.000000 12 C 2.495714 0.000000 13 H 2.674114 1.086859 0.000000 14 H 3.319619 1.083390 1.752512 0.000000 15 H 1.063684 2.764170 2.540996 3.707015 0.000000 16 H 1.086417 3.485437 3.740545 4.204404 1.823520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7583544 3.1387112 2.1445480 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3494017078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000842 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723915. 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) = -231.685557959 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.002359427 0.002975833 0.000724688 2 1 0.000838070 -0.000686344 -0.000535009 3 6 0.020275099 -0.005067390 -0.008774515 4 6 0.005572712 -0.003284104 0.008192803 5 1 0.000493122 0.000658986 -0.001343846 6 1 0.000734682 0.000426882 -0.000498447 7 1 -0.004738901 -0.000242923 0.004985190 8 1 -0.006204470 0.005219138 0.003013492 9 6 0.002359538 0.002976471 -0.000724185 10 1 -0.000838329 -0.000686204 0.000535070 11 6 -0.020273857 -0.005068677 0.008771888 12 6 -0.005572868 -0.003284201 -0.008192689 13 1 -0.000493059 0.000659013 0.001343691 14 1 -0.000734533 0.000426682 0.000498424 15 1 0.004737563 -0.000242522 -0.004982878 16 1 0.006204656 0.005219361 -0.003013678 ------------------------------------------------------------------- Cartesian Forces: Max 0.020275099 RMS 0.005644699 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 = 0.000387750 at pt 33 Maximum DWI gradient std dev = 1.360914630 at pt 25 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29767 NET REACTION COORDINATE UP TO THIS POINT = 6.84747 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489760 -0.009361 -0.281312 2 1 0 1.937323 0.123686 -1.250578 3 6 0 1.573512 -1.175789 0.324039 4 6 0 0.734266 1.180987 0.263100 5 1 0 0.718680 1.149539 1.346383 6 1 0 1.215442 2.103350 -0.037384 7 1 0 1.115507 -1.352055 1.283493 8 1 0 2.080651 -2.006519 -0.119727 9 6 0 -1.489760 -0.009360 0.281312 10 1 0 -1.937324 0.123687 1.250577 11 6 0 -1.573512 -1.175789 -0.324038 12 6 0 -0.734266 1.180987 -0.263101 13 1 0 -0.718679 1.149539 -1.346384 14 1 0 -1.215445 2.103350 0.037382 15 1 0 -1.115505 -1.352055 -1.283492 16 1 0 -2.080652 -2.006519 0.119729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.316822 2.073744 0.000000 4 C 1.511318 2.203736 2.502487 0.000000 5 H 2.141729 3.046584 2.680126 1.083852 0.000000 6 H 2.144364 2.431465 3.318372 1.082855 1.752524 7 H 2.095592 3.045441 1.077678 2.757326 2.533653 8 H 2.088996 2.416018 1.069688 3.481308 3.736997 9 C 3.032175 3.756232 3.278111 2.522608 2.711943 10 H 3.756234 4.611796 3.856563 3.038156 2.848844 11 C 3.278111 3.856562 3.213061 3.350368 3.667643 12 C 2.522608 3.038155 3.350368 1.559960 2.168521 13 H 2.711942 2.848841 3.667643 2.168519 3.052375 14 H 3.447208 3.939270 4.314302 2.168657 2.522713 15 H 3.097514 3.390966 3.137840 3.497127 4.066749 16 H 4.110635 4.749699 3.752968 4.254940 4.393364 6 7 8 9 10 6 H 0.000000 7 H 3.700611 0.000000 8 H 4.200761 1.824515 0.000000 9 C 3.447206 3.097517 4.110634 0.000000 10 H 3.939270 3.390970 4.749699 1.075868 0.000000 11 C 4.314300 3.137842 3.752967 1.316821 2.073743 12 C 2.168655 3.497130 4.254940 1.511318 2.203736 13 H 2.522709 4.066751 4.393363 2.141730 3.046584 14 H 2.432037 4.350397 5.270669 2.144364 2.431465 15 H 4.350393 3.401004 3.463825 2.095591 3.045440 16 H 5.270668 3.463829 4.168187 2.088996 2.416017 11 12 13 14 15 11 C 0.000000 12 C 2.502487 0.000000 13 H 2.680127 1.083852 0.000000 14 H 3.318371 1.082855 1.752524 0.000000 15 H 1.077678 2.757325 2.533653 3.700610 0.000000 16 H 1.069688 3.481309 3.736999 4.200760 1.824517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7669099 3.0687711 2.1163271 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6103266803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.001613 0.000000 Rot= 1.000000 0.000000 0.000396 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687238775 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.002146960 0.001863021 0.001689754 2 1 0.000290964 -0.000166299 -0.000423222 3 6 -0.000161484 0.003163407 0.002928177 4 6 -0.000188163 -0.004495152 0.001378954 5 1 0.000003781 0.000315917 0.000221142 6 1 0.000974842 0.000731566 -0.000285628 7 1 0.002581498 0.000855236 -0.002658617 8 1 0.001984772 -0.002267458 -0.001051957 9 6 -0.002147356 0.001863137 -0.001689441 10 1 -0.000290812 -0.000166145 0.000423075 11 6 0.000161708 0.003162960 -0.002928725 12 6 0.000187944 -0.004495158 -0.001378333 13 1 -0.000003941 0.000315806 -0.000221505 14 1 -0.000974358 0.000731246 0.000285571 15 1 -0.002581819 0.000855105 0.002659010 16 1 -0.001984538 -0.002267189 0.001051745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495158 RMS 0.001806749 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= -0.0005630333 Current lowest Hessian eigenvalue = 0.0003685650 Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000169980 at pt 24 Maximum DWI gradient std dev = 0.669618381 at pt 28 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30801 NET REACTION COORDINATE UP TO THIS POINT = 7.15548 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501883 -0.004324 -0.278506 2 1 0 1.950128 0.134206 -1.248907 3 6 0 1.589391 -1.169860 0.320330 4 6 0 0.738668 1.169548 0.273284 5 1 0 0.701518 1.128895 1.355914 6 1 0 1.229926 2.100172 -0.005604 7 1 0 1.170983 -1.339202 1.285300 8 1 0 2.123688 -1.996425 -0.117767 9 6 0 -1.501883 -0.004324 0.278508 10 1 0 -1.950124 0.134207 1.248910 11 6 0 -1.589392 -1.169861 -0.320331 12 6 0 -0.738668 1.169546 -0.273285 13 1 0 -0.701521 1.128892 -1.355916 14 1 0 -1.229919 2.100171 0.005604 15 1 0 -1.170992 -1.339202 -1.285300 16 1 0 -2.123684 -1.996426 0.117767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077865 0.000000 3 C 1.313293 2.072010 0.000000 4 C 1.504973 2.203778 2.489734 0.000000 5 H 2.143851 3.055082 2.673019 1.084029 0.000000 6 H 2.139472 2.435060 3.305837 1.088657 1.753945 7 H 2.082519 3.033184 1.065322 2.739507 2.513342 8 H 2.093071 2.418509 1.077316 3.477727 3.736566 9 C 3.054975 3.777375 3.303967 2.529440 2.701845 10 H 3.777372 4.631529 3.884717 3.041936 2.834089 11 C 3.303968 3.884719 3.242701 3.353368 3.652718 12 C 2.529440 3.041939 3.353366 1.575201 2.174874 13 H 2.701847 2.834095 3.652717 2.174877 3.053283 14 H 3.460110 3.943541 4.329050 2.193866 2.548954 15 H 3.152744 3.451615 3.197881 3.517075 4.071095 16 H 4.155747 4.796179 3.809353 4.270905 4.391174 6 7 8 9 10 6 H 0.000000 7 H 3.674126 0.000000 8 H 4.194460 1.818842 0.000000 9 C 3.460116 3.152735 4.155750 0.000000 10 H 3.943544 3.451604 4.796180 1.077864 0.000000 11 C 4.329055 3.197874 3.809357 1.313294 2.072013 12 C 2.193873 3.517069 4.270906 1.504973 2.203777 13 H 2.548963 4.071091 4.391176 2.143851 3.055082 14 H 2.459871 4.385344 5.295659 2.139472 2.435060 15 H 4.385353 3.477475 3.556683 2.082518 3.033184 16 H 5.295661 3.556670 4.253898 2.093070 2.418513 11 12 13 14 15 11 C 0.000000 12 C 2.489733 0.000000 13 H 2.673016 1.084030 0.000000 14 H 3.305838 1.088655 1.753945 0.000000 15 H 1.065317 2.739507 2.513340 3.674125 0.000000 16 H 1.077315 3.477725 3.736563 4.194461 1.818836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8211109 3.0127967 2.1008854 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3265296672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.000558 0.000000 Rot= 1.000000 0.000000 0.000462 0.000000 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687503063 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.001159798 0.002382991 -0.002272557 2 1 -0.001002569 0.000096729 0.000772684 3 6 0.011436470 -0.003188039 -0.002814339 4 6 -0.005001154 0.002963226 0.000149994 5 1 0.000739375 -0.000550454 0.000040996 6 1 -0.002577878 -0.001951784 0.000062850 7 1 -0.003535301 -0.001454483 0.004713278 8 1 -0.002014008 0.001701178 0.000272712 9 6 -0.001159147 0.002381730 0.002271305 10 1 0.001002494 0.000096251 -0.000772560 11 6 -0.011437733 -0.003185288 0.002818275 12 6 0.005001946 0.002963380 -0.000151230 13 1 -0.000739121 -0.000550249 -0.000040152 14 1 0.002576536 -0.001950864 -0.000062781 15 1 0.003537087 -0.001454665 -0.004716362 16 1 0.002013206 0.001700340 -0.000272112 ------------------------------------------------------------------- Cartesian Forces: Max 0.011437733 RMS 0.003238326 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 = 0.000168587 at pt 21 Maximum DWI gradient std dev = 0.891331562 at pt 33 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30583 NET REACTION COORDINATE UP TO THIS POINT = 7.46131 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503879 0.000236 -0.279647 2 1 0 1.936758 0.144980 -1.254344 3 6 0 1.622007 -1.168609 0.323852 4 6 0 0.726666 1.167376 0.276970 5 1 0 0.697902 1.112444 1.361655 6 1 0 1.206442 2.099089 0.004838 7 1 0 1.188885 -1.351442 1.291739 8 1 0 2.148155 -1.986996 -0.125801 9 6 0 -1.503879 0.000236 0.279646 10 1 0 -1.936757 0.144979 1.254344 11 6 0 -1.622007 -1.168609 -0.323851 12 6 0 -0.726666 1.167377 -0.276970 13 1 0 -0.697902 1.112444 -1.361655 14 1 0 -1.206446 2.099090 -0.004840 15 1 0 -1.188882 -1.351443 -1.291739 16 1 0 -2.148157 -1.986996 0.125802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076276 0.000000 3 C 1.320744 2.077328 0.000000 4 C 1.508674 2.203302 2.502131 0.000000 5 H 2.140205 3.051918 2.670994 1.086456 0.000000 6 H 2.138828 2.436687 3.309429 1.082742 1.753007 7 H 2.096547 3.046495 1.076023 2.754605 2.513302 8 H 2.094721 2.421492 1.071810 3.483234 3.731259 9 C 3.059316 3.769889 3.337562 2.517450 2.693620 10 H 3.769887 4.614936 3.905909 3.015689 2.808724 11 C 3.337561 3.905911 3.308043 3.366612 3.664166 12 C 2.517450 3.015690 3.366613 1.555321 2.171982 13 H 2.693620 2.808725 3.664167 2.171982 3.060178 14 H 3.438977 3.906345 4.334287 2.164354 2.543092 15 H 3.178416 3.465589 3.247254 3.531943 4.083037 16 H 4.177421 4.810058 3.863045 4.270542 4.385649 6 7 8 9 10 6 H 0.000000 7 H 3.682742 0.000000 8 H 4.195234 1.825800 0.000000 9 C 3.438974 3.178419 4.177420 0.000000 10 H 3.906342 3.465590 4.810055 1.076276 0.000000 11 C 4.334283 3.247256 3.863044 1.320743 2.077325 12 C 2.164350 3.531945 4.270541 1.508674 2.203302 13 H 2.543088 4.083038 4.385648 2.140204 3.051918 14 H 2.412907 4.396009 5.288107 2.138828 2.436688 15 H 4.396005 3.511144 3.591539 2.096548 3.046496 16 H 5.288106 3.591544 4.303673 2.094721 2.421490 11 12 13 14 15 11 C 0.000000 12 C 2.502131 0.000000 13 H 2.670994 1.086456 0.000000 14 H 3.309428 1.082743 1.753007 0.000000 15 H 1.076027 2.754606 2.513302 3.682743 0.000000 16 H 1.071812 3.483235 3.731259 4.195234 1.825804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8255543 2.9682770 2.0830974 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9047967822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 0.001009 0.000000 Rot= 1.000000 0.000000 -0.000349 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688370484 A.U. after 10 cycles NFock= 10 Conv=0.57D-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= 2147 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 0.002075632 -0.004863010 0.003613773 2 1 -0.000001650 -0.000096199 -0.000155239 3 6 0.001253246 0.006873284 -0.000740184 4 6 0.001934580 -0.002990669 0.002498994 5 1 -0.000655703 0.000524374 -0.001606988 6 1 0.001041284 0.001154834 -0.000256137 7 1 0.001222546 0.000350972 -0.001832381 8 1 0.000894820 -0.000953256 -0.000557744 9 6 -0.002075376 -0.004861539 -0.003612725 10 1 0.000001421 -0.000095910 0.000155342 11 6 -0.001252661 0.006870570 0.000737136 12 6 -0.001935388 -0.002990651 -0.002498667 13 1 0.000655762 0.000524363 0.001606709 14 1 -0.001040469 0.001154093 0.000256111 15 1 -0.001223823 0.000351320 0.001834656 16 1 -0.000894221 -0.000952578 0.000557344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873284 RMS 0.002255352 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= -0.0017017196 Current lowest Hessian eigenvalue = 0.0013873314 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000114520 at pt 25 Maximum DWI gradient std dev = 0.639610232 at pt 28 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30873 NET REACTION COORDINATE UP TO THIS POINT = 7.77005 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518810 -0.001147 -0.270286 2 1 0 1.941855 0.150820 -1.248931 3 6 0 1.645187 -1.161148 0.320997 4 6 0 0.730124 1.159923 0.283070 5 1 0 0.675669 1.104789 1.361357 6 1 0 1.208631 2.096393 0.020092 7 1 0 1.224940 -1.359515 1.290711 8 1 0 2.180177 -1.971414 -0.139063 9 6 0 -1.518808 -0.001147 0.270288 10 1 0 -1.941852 0.150821 1.248933 11 6 0 -1.645189 -1.161149 -0.320999 12 6 0 -0.730124 1.159922 -0.283071 13 1 0 -0.675668 1.104788 -1.361357 14 1 0 -1.208629 2.096392 -0.020092 15 1 0 -1.224950 -1.359512 -1.290713 16 1 0 -2.180176 -1.971415 0.139062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076943 0.000000 3 C 1.308124 2.067353 0.000000 4 C 1.508745 2.198547 2.495225 0.000000 5 H 2.143884 3.053995 2.675216 1.081068 0.000000 6 H 2.140141 2.435834 3.300409 1.084021 1.751091 7 H 2.090032 3.040536 1.075314 2.758215 2.525763 8 H 2.082445 2.406758 1.074431 3.476510 3.738693 9 C 3.085343 3.782500 3.370317 2.530996 2.688727 10 H 3.782500 4.617630 3.930544 3.015068 2.788209 11 C 3.370321 3.930548 3.352422 3.375557 3.653926 12 C 2.530998 3.015070 3.375555 1.566155 2.164125 13 H 2.688728 2.788211 3.653922 2.164124 3.039619 14 H 3.449810 3.901390 4.344211 2.174315 2.538160 15 H 3.227172 3.508775 3.297672 3.556214 4.088839 16 H 4.210940 4.839581 3.914464 4.277366 4.371828 6 7 8 9 10 6 H 0.000000 7 H 3.682124 0.000000 8 H 4.185246 1.825144 0.000000 9 C 3.449810 3.227162 4.210939 0.000000 10 H 3.901390 3.508765 4.839581 1.076944 0.000000 11 C 4.344215 3.297665 3.914467 1.308127 2.067356 12 C 2.174317 3.556209 4.277366 1.508745 2.198547 13 H 2.538161 4.088833 4.371827 2.143885 3.053996 14 H 2.417594 4.425353 5.295772 2.140140 2.435834 15 H 4.425359 3.558891 3.646315 2.090031 3.040536 16 H 5.295774 3.646303 4.369214 2.082446 2.406761 11 12 13 14 15 11 C 0.000000 12 C 2.495226 0.000000 13 H 2.675217 1.081067 0.000000 14 H 3.300409 1.084020 1.751091 0.000000 15 H 1.075311 2.758214 2.525762 3.682121 0.000000 16 H 1.074429 3.476510 3.738693 4.185246 1.825141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8775163 2.9109465 2.0615601 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7052375154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000433 0.000000 Rot= 1.000000 0.000000 0.000492 0.000000 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688689680 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 -0.002618169 0.010467135 -0.004847015 2 1 0.000355751 -0.000100862 0.000314346 3 6 0.005011659 -0.009697617 0.005461259 4 6 -0.003344462 -0.001344273 0.000249307 5 1 0.001337887 -0.000251711 0.002374781 6 1 0.000207941 0.000391294 -0.000173621 7 1 0.000467310 0.000606958 -0.001382175 8 1 -0.000127519 -0.000070996 0.000575426 9 6 0.002617115 0.010463667 0.004845089 10 1 -0.000355332 -0.000101153 -0.000314541 11 6 -0.005011896 -0.009693129 -0.005457546 12 6 0.003345383 -0.001344342 -0.000248932 13 1 -0.001338112 -0.000251788 -0.002375009 14 1 -0.000208408 0.000391865 0.000173604 15 1 -0.000466086 0.000606501 0.001380061 16 1 0.000126938 -0.000071549 -0.000575033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467135 RMS 0.003609268 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 = 0.000115385 at pt 20 Maximum DWI gradient std dev = 0.935297126 at pt 35 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30624 NET REACTION COORDINATE UP TO THIS POINT = 8.07629 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512103 0.008385 -0.275603 2 1 0 1.935952 0.162607 -1.252246 3 6 0 1.671418 -1.167169 0.324027 4 6 0 0.722119 1.155605 0.289764 5 1 0 0.677403 1.086874 1.374443 6 1 0 1.206843 2.097276 0.042603 7 1 0 1.271494 -1.363483 1.295606 8 1 0 2.223948 -1.965830 -0.140039 9 6 0 -1.512104 0.008383 0.275602 10 1 0 -1.935946 0.162603 1.252248 11 6 0 -1.671418 -1.167167 -0.324026 12 6 0 -0.722119 1.155604 -0.289764 13 1 0 -0.677403 1.086873 -1.374443 14 1 0 -1.206843 2.097276 -0.042603 15 1 0 -1.271497 -1.363481 -1.295609 16 1 0 -2.223949 -1.965829 0.140038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075762 0.000000 3 C 1.329235 2.079163 0.000000 4 C 1.503272 2.199370 2.509506 0.000000 5 H 2.140680 3.055767 2.678087 1.087774 0.000000 6 H 2.134925 2.439504 3.309325 1.087562 1.753573 7 H 2.099670 3.043354 1.068852 2.767551 2.522580 8 H 2.103005 2.418717 1.076339 3.490498 3.742253 9 C 3.074028 3.774545 3.393977 2.511587 2.676665 10 H 3.774540 4.611300 3.955119 2.996288 2.774672 11 C 3.393976 3.955124 3.405073 3.391317 3.671847 12 C 2.511585 2.996290 3.391317 1.556174 2.175539 13 H 2.676662 2.774675 3.671848 2.175540 3.064617 14 H 3.436629 3.883727 4.367540 2.172120 2.565017 15 H 3.266628 3.552260 3.364894 3.582417 4.114806 16 H 4.245982 4.875805 3.980652 4.294775 4.388690 6 7 8 9 10 6 H 0.000000 7 H 3.681176 0.000000 8 H 4.192457 1.825121 0.000000 9 C 3.436631 3.266626 4.245981 0.000000 10 H 3.883726 3.552252 4.875798 1.075762 0.000000 11 C 4.367538 3.364890 3.980652 1.329230 2.079159 12 C 2.172121 3.582414 4.294773 1.503273 2.199370 13 H 2.565018 4.114804 4.388689 2.140681 3.055767 14 H 2.415189 4.462041 5.318707 2.134926 2.439506 15 H 4.462042 3.630593 3.730456 2.099668 3.043354 16 H 5.318708 3.730453 4.456706 2.103002 2.418714 11 12 13 14 15 11 C 0.000000 12 C 2.509503 0.000000 13 H 2.678084 1.087774 0.000000 14 H 3.309322 1.087562 1.753573 0.000000 15 H 1.068854 2.767549 2.522577 3.681174 0.000000 16 H 1.076340 3.490497 3.742252 4.192456 1.825122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8636226 2.8741920 2.0453185 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9944802608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chair_ts_IRC3.chk" B after Tr= 0.000000 -0.000696 0.000000 Rot= 1.000000 0.000000 -0.000644 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688692335 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 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 0.005457956 -0.017018352 0.007887573 2 1 -0.000512714 0.000262081 -0.000758546 3 6 0.003998308 0.015395278 -0.010844087 4 6 0.002055624 0.002049409 0.002968725 5 1 -0.000849244 -0.000004785 -0.002568406 6 1 -0.000887687 -0.001396682 -0.000058489 7 1 -0.001811945 -0.000700319 0.002660321 8 1 -0.001379305 0.001413062 0.000728605 9 6 -0.005455852 -0.017012704 -0.007884607 10 1 0.000512359 0.000262204 0.000758555 11 6 -0.003999229 0.015389102 0.010839715 12 6 -0.002056393 0.002049835 -0.002969046 13 1 0.000849360 -0.000004691 0.002568707 14 1 0.000887655 -0.001396970 0.000058422 15 1 0.001811302 -0.000699972 -0.002658578 16 1 0.001379805 0.001413506 -0.000728865 ------------------------------------------------------------------- Cartesian Forces: Max 0.017018352 RMS 0.005757024 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 = 0.000263018 at pt 23 Maximum DWI gradient std dev = 1.944858119 at pt 24 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.11389 NET REACTION COORDINATE UP TO THIS POINT = 8.19017 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000233 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00466 0.62851 4 -0.00965 0.94270 5 -0.01552 1.25689 6 -0.02167 1.57107 7 -0.02768 1.88524 8 -0.03326 2.19935 9 -0.03823 2.51336 10 -0.04256 2.82723 11 -0.04630 3.14104 12 -0.04955 3.45495 13 -0.05240 3.76903 14 -0.05491 4.08322 15 -0.05712 4.39746 16 -0.05907 4.71171 17 -0.06079 5.02590 18 -0.06231 5.33940 19 -0.06370 5.64851 20 -0.06485 5.95034 21 -0.06590 6.25079 22 -0.06674 6.54981 23 -0.06742 6.84747 24 -0.06811 7.15548 25 -0.06865 7.46131 26 -0.06924 7.77005 27 -0.06975 8.07629 28 -0.06996 8.19017 -------------------------------------------------------------------------- Total number of points: 27 Total number of gradient calculations: 28 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512103 0.008385 -0.275603 2 1 0 1.935952 0.162607 -1.252246 3 6 0 1.671418 -1.167169 0.324027 4 6 0 0.722119 1.155605 0.289764 5 1 0 0.677403 1.086874 1.374443 6 1 0 1.206843 2.097276 0.042603 7 1 0 1.271494 -1.363483 1.295606 8 1 0 2.223948 -1.965830 -0.140039 9 6 0 -1.512104 0.008383 0.275602 10 1 0 -1.935946 0.162603 1.252248 11 6 0 -1.671418 -1.167167 -0.324026 12 6 0 -0.722119 1.155604 -0.289764 13 1 0 -0.677403 1.086873 -1.374443 14 1 0 -1.206843 2.097276 -0.042603 15 1 0 -1.271497 -1.363481 -1.295609 16 1 0 -2.223949 -1.965829 0.140038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075762 0.000000 3 C 1.329235 2.079163 0.000000 4 C 1.503272 2.199370 2.509506 0.000000 5 H 2.140680 3.055767 2.678087 1.087774 0.000000 6 H 2.134925 2.439504 3.309325 1.087562 1.753573 7 H 2.099670 3.043354 1.068852 2.767551 2.522580 8 H 2.103005 2.418717 1.076339 3.490498 3.742253 9 C 3.074028 3.774545 3.393977 2.511587 2.676665 10 H 3.774540 4.611300 3.955119 2.996288 2.774672 11 C 3.393976 3.955124 3.405073 3.391317 3.671847 12 C 2.511585 2.996290 3.391317 1.556174 2.175539 13 H 2.676662 2.774675 3.671848 2.175540 3.064617 14 H 3.436629 3.883727 4.367540 2.172120 2.565017 15 H 3.266628 3.552260 3.364894 3.582417 4.114806 16 H 4.245982 4.875805 3.980652 4.294775 4.388690 6 7 8 9 10 6 H 0.000000 7 H 3.681176 0.000000 8 H 4.192457 1.825121 0.000000 9 C 3.436631 3.266626 4.245981 0.000000 10 H 3.883726 3.552252 4.875798 1.075762 0.000000 11 C 4.367538 3.364890 3.980652 1.329230 2.079159 12 C 2.172121 3.582414 4.294773 1.503273 2.199370 13 H 2.565018 4.114804 4.388689 2.140681 3.055767 14 H 2.415189 4.462041 5.318707 2.134926 2.439506 15 H 4.462042 3.630593 3.730456 2.099668 3.043354 16 H 5.318708 3.730453 4.456706 2.103002 2.418714 11 12 13 14 15 11 C 0.000000 12 C 2.509503 0.000000 13 H 2.678084 1.087774 0.000000 14 H 3.309322 1.087562 1.753573 0.000000 15 H 1.068854 2.767549 2.522577 3.681174 0.000000 16 H 1.076340 3.490497 3.742252 4.192456 1.825122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8636226 2.8741920 2.0453185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16792 -11.16791 -11.16743 -11.16718 -11.15473 Alpha occ. eigenvalues -- -11.15456 -1.09827 -1.04003 -0.97167 -0.86601 Alpha occ. eigenvalues -- -0.75553 -0.75159 -0.65383 -0.63238 -0.60182 Alpha occ. eigenvalues -- -0.57645 -0.56023 -0.51150 -0.51125 -0.46952 Alpha occ. eigenvalues -- -0.46627 -0.35551 -0.35023 Alpha virt. eigenvalues -- 0.18741 0.18951 0.29252 0.29395 0.30472 Alpha virt. eigenvalues -- 0.33143 0.33343 0.35180 0.36559 0.38074 Alpha virt. eigenvalues -- 0.38506 0.38688 0.43876 0.50895 0.52415 Alpha virt. eigenvalues -- 0.58870 0.60396 0.86362 0.87533 0.92964 Alpha virt. eigenvalues -- 0.93254 0.96414 1.02288 1.04756 1.05434 Alpha virt. eigenvalues -- 1.07307 1.08886 1.11526 1.12509 1.18531 Alpha virt. eigenvalues -- 1.19117 1.20350 1.29271 1.30946 1.34856 Alpha virt. eigenvalues -- 1.35028 1.36687 1.39658 1.40030 1.44378 Alpha virt. eigenvalues -- 1.45047 1.51979 1.60746 1.62462 1.66887 Alpha virt. eigenvalues -- 1.74226 1.78617 1.96854 2.12874 2.36458 Alpha virt. eigenvalues -- 2.50694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291616 0.400629 0.542368 0.273669 -0.047631 -0.044946 2 H 0.400629 0.461377 -0.041601 -0.040115 0.002171 -0.001664 3 C 0.542368 -0.041601 5.186597 -0.082763 0.000653 0.002250 4 C 0.273669 -0.040115 -0.082763 5.462360 0.392019 0.387658 5 H -0.047631 0.002171 0.000653 0.392019 0.495942 -0.023743 6 H -0.044946 -0.001664 0.002250 0.387658 -0.023743 0.503117 7 H -0.052408 0.002244 0.398458 -0.001834 0.001956 0.000035 8 H -0.050539 -0.002050 0.394643 0.002489 0.000033 -0.000054 9 C -0.005557 0.000085 -0.000286 -0.097965 -0.002374 0.003978 10 H 0.000085 0.000003 -0.000016 0.000634 0.001135 -0.000043 11 C -0.000286 -0.000016 0.000231 0.000187 0.000326 -0.000037 12 C -0.097966 0.000634 0.000187 0.240618 -0.041524 -0.041685 13 H -0.002374 0.001135 0.000326 -0.041524 0.002794 -0.000531 14 H 0.003978 -0.000043 -0.000037 -0.041685 -0.000531 -0.001675 15 H 0.000782 0.000044 0.000577 -0.000080 0.000020 0.000002 16 H 0.000028 0.000000 0.000129 -0.000063 -0.000002 0.000001 7 8 9 10 11 12 1 C -0.052408 -0.050539 -0.005557 0.000085 -0.000286 -0.097966 2 H 0.002244 -0.002050 0.000085 0.000003 -0.000016 0.000634 3 C 0.398458 0.394643 -0.000286 -0.000016 0.000231 0.000187 4 C -0.001834 0.002489 -0.097965 0.000634 0.000187 0.240618 5 H 0.001956 0.000033 -0.002374 0.001135 0.000326 -0.041524 6 H 0.000035 -0.000054 0.003978 -0.000043 -0.000037 -0.041685 7 H 0.463928 -0.021801 0.000782 0.000044 0.000577 -0.000080 8 H -0.021801 0.471725 0.000028 0.000000 0.000129 -0.000063 9 C 0.000782 0.000028 5.291615 0.400629 0.542367 0.273670 10 H 0.000044 0.000000 0.400629 0.461377 -0.041601 -0.040115 11 C 0.000577 0.000129 0.542367 -0.041601 5.186597 -0.082764 12 C -0.000080 -0.000063 0.273670 -0.040115 -0.082764 5.462360 13 H 0.000020 -0.000002 -0.047632 0.002171 0.000653 0.392019 14 H 0.000002 0.000001 -0.044946 -0.001664 0.002250 0.387658 15 H 0.000017 0.000008 -0.052408 0.002245 0.398458 -0.001834 16 H 0.000008 -0.000001 -0.050539 -0.002050 0.394644 0.002489 13 14 15 16 1 C -0.002374 0.003978 0.000782 0.000028 2 H 0.001135 -0.000043 0.000044 0.000000 3 C 0.000326 -0.000037 0.000577 0.000129 4 C -0.041524 -0.041685 -0.000080 -0.000063 5 H 0.002794 -0.000531 0.000020 -0.000002 6 H -0.000531 -0.001675 0.000002 0.000001 7 H 0.000020 0.000002 0.000017 0.000008 8 H -0.000002 0.000001 0.000008 -0.000001 9 C -0.047632 -0.044946 -0.052408 -0.050539 10 H 0.002171 -0.001664 0.002245 -0.002050 11 C 0.000653 0.002250 0.398458 0.394644 12 C 0.392019 0.387658 -0.001834 0.002489 13 H 0.495943 -0.023743 0.001956 0.000033 14 H -0.023743 0.503117 0.000035 -0.000054 15 H 0.001956 0.000035 0.463929 -0.021801 16 H 0.000033 -0.000054 -0.021801 0.471725 Mulliken charges: 1 1 C -0.211448 2 H 0.217166 3 C -0.401715 4 C -0.453605 5 H 0.218757 6 H 0.217339 7 H 0.208053 8 H 0.205453 9 C -0.211448 10 H 0.217166 11 C -0.401714 12 C -0.453604 13 H 0.218756 14 H 0.217338 15 H 0.208052 16 H 0.205453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005719 3 C 0.011791 4 C -0.017510 9 C 0.005719 11 C 0.011791 12 C -0.017509 APT charges: 1 1 C -0.500879 2 H 0.489724 3 C -0.871831 4 C -0.936354 5 H 0.386287 6 H 0.509263 7 H 0.336550 8 H 0.587238 9 C -0.500873 10 H 0.489722 11 C -0.871834 12 C -0.936354 13 H 0.386287 14 H 0.509263 15 H 0.336552 16 H 0.587238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011155 3 C 0.051958 4 C -0.040803 9 C -0.011151 11 C 0.051955 12 C -0.040804 Electronic spatial extent (au): = 658.5656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2984 Z= 0.0000 Tot= 0.2984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9210 YY= -37.0719 ZZ= -37.3422 XY= 0.0000 XZ= -2.2486 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1427 YY= 1.7065 ZZ= 1.4362 XY= 0.0000 XZ= -2.2486 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3509 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.0126 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5608 YYZ= 0.0000 XYZ= -0.5586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.4293 YYYY= -297.1556 ZZZZ= -91.9705 XXXY= 0.0000 XXXZ= -30.5474 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.0418 ZZZY= 0.0000 XXYY= -122.0537 XXZZ= -98.6988 YYZZ= -67.2518 XXYZ= 0.0000 YYXZ= -5.1331 ZZXY= 0.0000 N-N= 2.229944802608D+02 E-N=-9.842845268993D+02 KE= 2.312217943662D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.185 0.000 62.290 -4.775 0.000 46.324 This type of calculation cannot be archived. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:31:22 2013.