Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. 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 04-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ir cberny1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity gench k ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- ircberny1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97714 1.20604 0.25672 H 0.82314 1.27809 1.31743 H 1.3011 2.12551 -0.1987 C 1.4124 -0.00028 -0.27763 H 1.8043 -0.00034 -1.27957 C 0.97663 -1.20635 0.25676 H 1.30013 -2.1261 -0.19841 H 0.82257 -1.27806 1.31748 C -0.97711 -1.20598 -0.2568 H -0.82316 -1.27766 -1.31754 H -1.30083 -2.12563 0.19839 C -1.41235 0.00021 0.27772 H -1.80411 0.00029 1.27971 C -0.97674 1.20632 -0.25675 H -1.30038 2.12593 0.1986 H -0.82268 1.27823 -1.31746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977138 1.206039 0.256721 2 1 0 0.823141 1.278088 1.317428 3 1 0 1.301096 2.125505 -0.198701 4 6 0 1.412404 -0.000277 -0.277634 5 1 0 1.804301 -0.000343 -1.279570 6 6 0 0.976634 -1.206353 0.256764 7 1 0 1.300130 -2.126099 -0.198412 8 1 0 0.822569 -1.278056 1.317483 9 6 0 -0.977105 -1.205980 -0.256802 10 1 0 -0.823158 -1.277660 -1.317537 11 1 0 -1.300834 -2.125632 0.198385 12 6 0 -1.412351 0.000207 0.277715 13 1 0 -1.804105 0.000293 1.279706 14 6 0 -0.976735 1.206321 -0.256752 15 1 0 -1.300375 2.125934 0.198600 16 1 0 -0.822680 1.278231 -1.317461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076000 1.801445 0.000000 4 C 1.389313 2.127362 2.130157 0.000000 5 H 2.121261 3.056380 2.437360 1.075853 0.000000 6 C 2.412392 2.705737 3.378461 1.389279 2.121277 7 H 3.378552 3.756831 4.251604 2.130258 2.437607 8 H 2.705519 2.556144 3.756598 2.127210 3.056310 9 C 3.146523 3.448141 4.036381 2.676548 3.199349 10 H 3.447915 4.023082 4.164827 2.776840 2.921733 11 H 4.036408 4.165193 4.999988 3.479280 4.042656 12 C 2.676589 2.776942 3.479462 2.878829 3.573792 13 H 3.199318 2.921747 4.042832 3.573687 4.423854 14 C 2.020216 2.392226 2.456987 2.676621 3.199431 15 H 2.456960 2.545572 2.631634 3.479474 4.042902 16 H 2.392197 3.106665 2.545569 2.776945 2.921852 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074245 1.801438 0.000000 9 C 2.020110 2.456792 2.392153 0.000000 10 H 2.392229 2.545710 3.106726 1.074242 0.000000 11 H 2.456693 2.631057 2.545507 1.075990 1.801458 12 C 2.676467 3.479285 2.776678 1.389257 2.127186 13 H 3.199205 4.042604 2.921476 2.121292 3.056320 14 C 3.146481 4.036402 3.447875 2.412301 2.705367 15 H 4.036371 5.000003 4.164846 3.378394 3.756442 16 H 3.448024 4.165100 4.022981 2.705577 2.555891 11 12 13 14 15 11 H 0.000000 12 C 2.130240 0.000000 13 H 2.437641 1.075852 0.000000 14 C 3.378476 1.389290 2.121261 0.000000 15 H 4.251566 2.130144 2.437393 1.076000 0.000000 16 H 3.756688 2.127356 3.056403 1.074247 1.801453 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): 4.5906645 4.0344564 2.4719341 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 231.7667495019 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) = -231.619322442 A.U. after 11 cycles NFock= 11 Conv=0.31D-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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50758 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14411 0.20686 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34112 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12129 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48852 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77722 1.95857 2.00069 2.28241 2.30826 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373219 0.397079 0.387635 0.438476 -0.042381 -0.112852 2 H 0.397079 0.474408 -0.024082 -0.049718 0.002274 0.000556 3 H 0.387635 -0.024082 0.471774 -0.044482 -0.002379 0.003386 4 C 0.438476 -0.049718 -0.044482 5.303813 0.407691 0.438431 5 H -0.042381 0.002274 -0.002379 0.407691 0.468744 -0.042379 6 C -0.112852 0.000556 0.003386 0.438431 -0.042379 5.373298 7 H 0.003385 -0.000042 -0.000062 -0.044459 -0.002378 0.387635 8 H 0.000555 0.001855 -0.000042 -0.049742 0.002275 0.397084 9 C -0.018451 0.000460 0.000187 -0.055855 0.000217 0.093312 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021011 11 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010567 12 C -0.055847 -0.006391 0.001085 -0.052704 0.000010 -0.055868 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093309 -0.021013 -0.010553 -0.055840 0.000217 -0.018451 15 H -0.010556 -0.000563 -0.000293 0.001084 -0.000016 0.000187 16 H -0.021013 0.000959 -0.000563 -0.006389 0.000397 0.000461 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018451 0.000461 0.000187 -0.055847 2 H -0.000042 0.001855 0.000460 -0.000005 -0.000011 -0.006391 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001085 4 C -0.044459 -0.049742 -0.055855 -0.006391 0.001085 -0.052704 5 H -0.002378 0.002275 0.000217 0.000398 -0.000016 0.000010 6 C 0.387635 0.397084 0.093312 -0.021011 -0.010567 -0.055868 7 H 0.471741 -0.024080 -0.010562 -0.000563 -0.000293 0.001085 8 H -0.024080 0.474430 -0.021019 0.000959 -0.000563 -0.006394 9 C -0.010562 -0.021019 5.373301 0.397089 0.387637 0.438426 10 H -0.000563 0.000959 0.397089 0.474407 -0.024076 -0.049744 11 H -0.000293 -0.000563 0.387637 -0.024076 0.471734 -0.044462 12 C 0.001085 -0.006394 0.438426 -0.049744 -0.044462 5.303851 13 H -0.000016 0.000398 -0.042371 0.002275 -0.002377 0.407691 14 C 0.000187 0.000461 -0.112879 0.000553 0.003385 0.438472 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044483 16 H -0.000011 -0.000005 0.000555 0.001856 -0.000042 -0.049718 13 14 15 16 1 C 0.000217 0.093309 -0.010556 -0.021013 2 H 0.000398 -0.021013 -0.000563 0.000959 3 H -0.000016 -0.010553 -0.000293 -0.000563 4 C 0.000010 -0.055840 0.001084 -0.006389 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000217 -0.018451 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042371 -0.112879 0.003387 0.000555 10 H 0.002275 0.000553 -0.000042 0.001856 11 H -0.002377 0.003385 -0.000062 -0.000042 12 C 0.407691 0.438472 -0.044483 -0.049718 13 H 0.468722 -0.042377 -0.002379 0.002274 14 C -0.042377 5.373219 0.387638 0.397082 15 H -0.002379 0.387638 0.471767 -0.024080 16 H 0.002274 0.397082 -0.024080 0.474396 Mulliken charges: 1 1 C -0.433422 2 H 0.223836 3 H 0.218417 4 C -0.225009 5 H 0.207323 6 C -0.433438 7 H 0.218434 8 H 0.223839 9 C -0.433434 10 H 0.223844 11 H 0.218441 12 C -0.225009 13 H 0.207331 14 C -0.433411 15 H 0.218420 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008830 4 C -0.017687 6 C 0.008836 9 C 0.008851 12 C -0.017678 14 C 0.008848 APT charges: 1 1 C -0.980368 2 H 0.401573 3 H 0.531892 4 C -0.373739 5 H 0.467482 6 C -0.980289 7 H 0.531932 8 H 0.401492 9 C -0.980269 10 H 0.401499 11 H 0.531913 12 C -0.373694 13 H 0.467472 14 C -0.980347 15 H 0.531899 16 H 0.401552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046904 4 C 0.093743 6 C -0.046865 9 C -0.046857 12 C 0.093779 14 C -0.046896 Electronic spatial extent (au): = 569.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6413 ZZ= -36.8767 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3233 ZZ= 2.0880 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0036 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0011 XXZ= -0.0008 XZZ= -0.0008 YZZ= 0.0012 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5780 YYYY= -308.2151 ZZZZ= -86.4989 XXXY= 0.0100 XXXZ= -13.2310 YYYX= 0.0026 YYYZ= 0.0015 ZZZX= -2.6517 ZZZY= 0.0007 XXYY= -111.4736 XXZZ= -73.4511 YYZZ= -68.8264 XXYZ= 0.0012 YYXZ= -4.0234 ZZXY= 0.0009 N-N= 2.317667495019D+02 E-N=-1.001874413171D+03 KE= 2.312268960020D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.868 0.001 69.183 -7.400 0.001 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035677 -0.000023260 -0.000011541 2 1 -0.000012529 -0.000008236 -0.000003456 3 1 0.000000230 -0.000002396 0.000000468 4 6 0.000016566 0.000025627 -0.000013286 5 1 -0.000007225 -0.000002429 -0.000001722 6 6 0.000016747 0.000005123 0.000018149 7 1 0.000014125 0.000011912 -0.000008026 8 1 -0.000015271 -0.000007354 0.000000126 9 6 -0.000002587 -0.000012843 -0.000006953 10 1 0.000016481 -0.000009429 -0.000000494 11 1 -0.000018293 0.000007400 0.000004656 12 6 -0.000030924 0.000027882 0.000002150 13 1 0.000004979 -0.000003493 -0.000000616 14 6 -0.000025357 0.000002547 0.000017544 15 1 0.000002375 -0.000001560 -0.000001037 16 1 0.000005007 -0.000009490 0.000004037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035677 RMS 0.000013349 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 0.999918 1.202552 0.259942 2 1 0 0.812607 1.275697 1.314629 3 1 0 1.301005 2.126624 -0.200871 4 6 0 1.412406 0.006671 -0.277635 5 1 0 1.804304 0.002544 -1.279570 6 6 0 0.953857 -1.209831 0.253539 7 1 0 1.300237 -2.124979 -0.196242 8 1 0 0.833097 -1.280451 1.320277 9 6 0 -0.954326 -1.209466 -0.253579 10 1 0 -0.833681 -1.280052 -1.320329 11 1 0 -1.300944 -2.124512 0.196213 12 6 0 -1.412349 0.007155 0.277714 13 1 0 -1.804110 0.003181 1.279703 14 6 0 -0.999514 1.202841 -0.259974 15 1 0 -1.300276 2.127053 0.200771 16 1 0 -0.812149 1.275839 -1.314664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073686 0.000000 3 H 1.075598 1.805367 0.000000 4 C 1.374506 2.122614 2.124266 0.000000 5 H 2.111197 3.055201 2.434876 1.075860 0.000000 6 C 2.412831 2.706236 3.385105 1.404383 2.131558 7 H 3.372055 3.753014 4.251606 2.136151 2.440090 8 H 2.705077 2.556237 3.760451 2.132042 3.057536 9 C 3.146522 3.428901 4.027257 2.661013 3.183028 10 H 3.467371 4.023074 4.173190 2.790659 2.933544 11 H 4.045662 4.156847 4.999998 3.482635 4.042879 12 C 2.692270 2.763118 3.476130 2.878829 3.573795 13 H 3.215738 2.909935 4.042628 3.573694 4.423859 14 C 2.065923 2.401762 2.479769 2.692302 3.215849 15 H 2.479737 2.535697 2.632105 3.476139 4.042693 16 H 2.401736 3.090795 2.535703 2.763125 2.910041 6 7 8 9 10 6 C 0.000000 7 H 1.076930 0.000000 8 H 1.075872 1.797575 0.000000 9 C 1.974418 2.434030 2.382633 0.000000 10 H 2.382705 2.555598 3.122652 1.075869 0.000000 11 H 2.433938 2.630620 2.555404 1.076924 1.797595 12 C 2.660933 3.482636 2.790500 1.404359 2.132018 13 H 3.182890 4.042827 2.933294 2.131572 3.057546 14 C 3.146480 4.045652 3.467332 2.412739 2.704923 15 H 4.027244 5.000007 4.173207 3.385038 3.760295 16 H 3.428788 4.156754 4.022979 2.706078 2.555987 11 12 13 14 15 11 H 0.000000 12 C 2.136131 0.000000 13 H 2.440124 1.075859 0.000000 14 C 3.371980 1.374484 2.111199 0.000000 15 H 4.251568 2.124253 2.434907 1.075599 0.000000 16 H 3.752873 2.122608 3.055222 1.073687 1.805375 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): 4.5905777 4.0336190 2.4716038 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 231.7656249640 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000002 0.000019 -0.000001 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) = -231.620550630 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.82D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012588820 -0.001252630 0.002182771 2 1 -0.000505198 -0.000168146 -0.000500553 3 1 0.000059230 -0.000092364 -0.000010113 4 6 0.000076502 0.003582069 -0.000364893 5 1 0.000042713 0.000131131 0.000013156 6 6 -0.012664027 -0.002331587 -0.001528332 7 1 0.000010105 0.000205648 0.000157978 8 1 0.000383398 -0.000074665 -0.000252801 9 6 0.012677884 -0.002354254 0.001539446 10 1 -0.000382039 -0.000076647 0.000252499 11 1 -0.000014440 0.000201203 -0.000161392 12 6 -0.000089662 0.003583985 0.000353726 13 1 -0.000045095 0.000130126 -0.000015550 14 6 -0.012579151 -0.001222822 -0.002176604 15 1 -0.000056453 -0.000091591 0.000009643 16 1 0.000497414 -0.000169456 0.000501018 ------------------------------------------------------------------- Cartesian Forces: Max 0.012677884 RMS 0.003801613 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024360151 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 0.31441 # 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 1.022753 1.199851 0.263300 2 1 0 0.801164 1.272916 1.310451 3 1 0 1.303446 2.127528 -0.201909 4 6 0 1.412405 0.013207 -0.278087 5 1 0 1.805870 0.005182 -1.279346 6 6 0 0.930975 -1.213683 0.250193 7 1 0 1.300872 -2.123521 -0.193692 8 1 0 0.840960 -1.282516 1.321256 9 6 0 -0.931427 -1.213347 -0.250217 10 1 0 -0.841491 -1.282147 -1.321288 11 1 0 -1.301619 -2.123078 0.193641 12 6 0 -1.412367 0.013693 0.278141 13 1 0 -1.805735 0.005812 1.279439 14 6 0 -1.022341 1.200175 -0.263322 15 1 0 -1.302682 2.127981 0.201837 16 1 0 -0.800771 1.273085 -1.310487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.075077 1.808280 0.000000 4 C 1.361269 2.117531 2.118497 0.000000 5 H 2.102442 3.053462 2.432623 1.075824 0.000000 6 C 2.415314 2.706321 3.392170 1.419899 2.142560 7 H 3.366154 3.748058 4.251057 2.141300 2.442344 8 H 2.704527 2.555765 3.763286 2.136199 3.058161 9 C 3.147387 3.408674 4.019755 2.645517 3.168078 10 H 3.485202 4.019043 4.180866 2.801117 2.944061 11 H 4.055788 4.147498 5.001047 3.485996 4.044215 12 C 2.708690 2.747913 3.474821 2.879015 3.575317 13 H 3.233978 2.898696 4.045129 3.575244 4.426181 14 C 2.111809 2.409817 2.504603 2.708708 3.234052 15 H 2.504567 2.527119 2.637217 3.474809 4.045155 16 H 2.409856 3.071727 2.527201 2.747961 2.898815 6 7 8 9 10 6 C 0.000000 7 H 1.077804 0.000000 8 H 1.077041 1.792729 0.000000 9 C 1.928458 2.411384 2.369740 0.000000 10 H 2.369784 2.563026 3.132679 1.077040 0.000000 11 H 2.411364 2.631157 2.562949 1.077805 1.792734 12 C 2.645466 3.485969 2.801023 1.419892 2.136183 13 H 3.167981 4.044155 2.943898 2.142571 3.058167 14 C 3.147356 4.055752 3.485188 2.415269 2.704426 15 H 4.019737 5.001021 4.180884 3.392147 3.763188 16 H 3.408619 4.147417 4.019011 2.706213 2.555580 11 12 13 14 15 11 H 0.000000 12 C 2.141308 0.000000 13 H 2.442389 1.075824 0.000000 14 C 3.366129 1.361265 2.102456 0.000000 15 H 4.251068 2.118506 2.432671 1.075076 0.000000 16 H 3.747956 2.117512 3.053465 1.072829 1.808283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883286 4.0311043 2.4697329 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 231.7491240640 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= -0.000002 0.000006 0.000000 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623974373 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 9.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 5.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.65D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022713319 -0.001873390 0.003949533 2 1 -0.000829156 -0.000256674 -0.000677973 3 1 0.000351544 -0.000019532 0.000004962 4 6 0.000020326 0.005629375 -0.000699781 5 1 0.000163764 0.000213450 0.000034638 6 6 -0.022887462 -0.003814434 -0.003348880 7 1 -0.000086717 0.000254409 0.000248677 8 1 0.000531176 -0.000135166 -0.000221451 9 6 0.022890285 -0.003826053 0.003354173 10 1 -0.000529450 -0.000135876 0.000221284 11 1 0.000086933 0.000255050 -0.000248650 12 6 -0.000024312 0.005631008 0.000691247 13 1 -0.000165141 0.000213577 -0.000035784 14 6 -0.022713456 -0.001860737 -0.003944636 15 1 -0.000350972 -0.000019586 -0.000004028 16 1 0.000829318 -0.000255420 0.000676670 ------------------------------------------------------------------- Cartesian Forces: Max 0.022890285 RMS 0.006827539 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 = 0.000017090 at pt 18 Maximum DWI gradient std dev = 0.017214291 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.62870 # 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 1.045713 1.197918 0.266994 2 1 0 0.790905 1.270308 1.305861 3 1 0 1.309298 2.128363 -0.201797 4 6 0 1.412349 0.018786 -0.278778 5 1 0 1.808358 0.007338 -1.278947 6 6 0 0.907900 -1.217352 0.246539 7 1 0 1.299736 -2.121979 -0.191364 8 1 0 0.846247 -1.284185 1.320967 9 6 0 -0.908349 -1.217026 -0.246560 10 1 0 -0.846762 -1.283822 -1.320994 11 1 0 -1.300483 -2.121536 0.191317 12 6 0 -1.412314 0.019274 0.278825 13 1 0 -1.808237 0.007970 1.279029 14 6 0 -1.045300 1.198253 -0.267014 15 1 0 -1.308530 2.128819 0.201735 16 1 0 -0.790512 1.270487 -1.305897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072106 0.000000 3 H 1.074695 1.810531 0.000000 4 C 1.350052 2.112719 2.113495 0.000000 5 H 2.095004 3.051481 2.430650 1.075775 0.000000 6 C 2.419285 2.706345 3.399402 1.434734 2.153555 7 H 3.361002 3.742753 4.250365 2.145506 2.444488 8 H 2.703974 2.555137 3.765462 2.139483 3.058307 9 C 3.148659 3.388851 4.013925 2.629431 3.153631 10 H 3.501743 4.013216 4.188580 2.808306 2.952715 11 H 4.065604 4.137719 5.002712 3.487323 4.044585 12 C 2.726029 2.733873 3.476554 2.879173 3.577642 13 H 3.253493 2.889594 4.050671 3.577576 4.429786 14 C 2.158125 2.418838 2.532487 2.726045 3.253561 15 H 2.532449 2.522650 2.648748 3.476538 4.050691 16 H 2.418879 3.053221 2.522735 2.733922 2.889706 6 7 8 9 10 6 C 0.000000 7 H 1.078723 0.000000 8 H 1.078268 1.787371 0.000000 9 C 1.881996 2.386970 2.353776 0.000000 10 H 2.353809 2.566325 3.137871 1.078268 0.000000 11 H 2.386955 2.628228 2.566265 1.078723 1.787375 12 C 2.629387 3.487299 2.808231 1.434729 2.139469 13 H 3.153546 4.044531 2.952576 2.153564 3.058313 14 C 3.148631 4.065570 3.501733 2.419246 2.703884 15 H 4.013905 5.002685 4.188596 3.399381 3.765376 16 H 3.388806 4.137650 4.013197 2.706253 2.554973 11 12 13 14 15 11 H 0.000000 12 C 2.145514 0.000000 13 H 2.444530 1.075775 0.000000 14 C 3.360980 1.350049 2.095017 0.000000 15 H 4.250375 2.113503 2.430693 1.074694 0.000000 16 H 3.742665 2.112704 3.051484 1.072107 1.810533 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): 4.5849709 4.0269894 2.4668202 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 231.7259111112 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628969107 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 3.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029262833 -0.001587162 0.005337967 2 1 -0.000919637 -0.000292154 -0.000777386 3 1 0.000881339 0.000032382 0.000125015 4 6 -0.000088016 0.006008583 -0.001173601 5 1 0.000315404 0.000202535 0.000058884 6 6 -0.029355924 -0.004488073 -0.004762740 7 1 -0.000286861 0.000272628 0.000261499 8 1 0.000355948 -0.000150510 -0.000300885 9 6 0.029358496 -0.004500302 0.004766404 10 1 -0.000354627 -0.000151186 0.000301199 11 1 0.000286759 0.000272658 -0.000261103 12 6 0.000085097 0.006009455 0.001166335 13 1 -0.000316676 0.000202808 -0.000059810 14 6 -0.029262760 -0.001573129 -0.005335241 15 1 -0.000880956 0.000032665 -0.000124062 16 1 0.000919581 -0.000291198 0.000777525 ------------------------------------------------------------------- Cartesian Forces: Max 0.029358496 RMS 0.008737977 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 = 0.000017517 at pt 28 Maximum DWI gradient std dev = 0.010880789 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.94298 # 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 1.068858 1.196753 0.271044 2 1 0 0.782447 1.268005 1.301129 3 1 0 1.319702 2.129174 -0.200192 4 6 0 1.412203 0.023258 -0.279723 5 1 0 1.811823 0.008724 -1.278363 6 6 0 0.884840 -1.220672 0.242566 7 1 0 1.296484 -2.120423 -0.189471 8 1 0 0.848284 -1.285506 1.319426 9 6 0 -0.885287 -1.220356 -0.242584 10 1 0 -0.848789 -1.285150 -1.319449 11 1 0 -1.297232 -2.119980 0.189428 12 6 0 -1.412170 0.023747 0.279765 13 1 0 -1.811712 0.009360 1.278438 14 6 0 -1.068445 1.197099 -0.271062 15 1 0 -1.318931 2.129634 0.200139 16 1 0 -0.782054 1.268192 -1.301164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071533 0.000000 3 H 1.074429 1.812242 0.000000 4 C 1.341014 2.108336 2.109446 0.000000 5 H 2.089036 3.049456 2.429186 1.075727 0.000000 6 C 2.424586 2.706392 3.406848 1.448537 2.164241 7 H 3.356716 3.737321 4.249674 2.148698 2.446329 8 H 2.703585 2.554426 3.767164 2.141996 3.058096 9 C 3.150382 3.369915 4.010377 2.612741 3.139726 10 H 3.516657 4.005865 4.196748 2.811591 2.958826 11 H 4.075017 4.127880 5.005543 3.486347 4.043763 12 C 2.744361 2.721710 3.482285 2.879255 3.580799 13 H 3.274511 2.883463 4.060260 3.580738 4.434776 14 C 2.204981 2.429529 2.564573 2.744375 3.274574 15 H 2.564533 2.523959 2.668829 3.482267 4.060277 16 H 2.429571 3.036378 2.524046 2.721758 2.883570 6 7 8 9 10 6 C 0.000000 7 H 1.079656 0.000000 8 H 1.079429 1.781780 0.000000 9 C 1.835408 2.360735 2.334393 0.000000 10 H 2.334420 2.564513 3.137470 1.079429 0.000000 11 H 2.360724 2.621246 2.564466 1.079656 1.781783 12 C 2.612703 3.486324 2.811528 1.448532 2.141984 13 H 3.139650 4.043713 2.958705 2.164249 3.058103 14 C 3.150358 4.074985 3.516651 2.424551 2.703502 15 H 4.010356 5.005515 4.196762 3.406829 3.767085 16 H 3.369879 4.127820 4.005855 2.706311 2.554279 11 12 13 14 15 11 H 0.000000 12 C 2.148706 0.000000 13 H 2.446369 1.075727 0.000000 14 C 3.356696 1.341012 2.089047 0.000000 15 H 4.249683 2.109454 2.429223 1.074428 0.000000 16 H 3.737242 2.108323 3.049459 1.071534 1.812245 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): 4.5807563 4.0207416 2.4627799 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 231.6922463372 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634836402 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 7.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032451418 -0.000856935 0.006272080 2 1 -0.000771282 -0.000258254 -0.000796095 3 1 0.001564014 0.000067240 0.000309790 4 6 -0.000265984 0.005135972 -0.001598954 5 1 0.000463156 0.000111819 0.000087292 6 6 -0.032007125 -0.004338203 -0.005680502 7 1 -0.000571127 0.000262117 0.000219150 8 1 0.000002893 -0.000125494 -0.000399992 9 6 0.032009295 -0.004350875 0.005683664 10 1 -0.000001769 -0.000126206 0.000400296 11 1 0.000571107 0.000262063 -0.000218771 12 6 0.000263426 0.005136698 0.001592530 13 1 -0.000464258 0.000112156 -0.000088098 14 6 -0.032451357 -0.000842429 -0.006269655 15 1 -0.001563726 0.000067750 -0.000308946 16 1 0.000771320 -0.000257420 0.000796212 ------------------------------------------------------------------- Cartesian Forces: Max 0.032451418 RMS 0.009579750 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 = 0.000014771 at pt 33 Maximum DWI gradient std dev = 0.007882555 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.25725 # 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 1.092248 1.196245 0.275430 2 1 0 0.776378 1.266283 1.296496 3 1 0 1.335590 2.129913 -0.196903 4 6 0 1.411931 0.026604 -0.280889 5 1 0 1.816267 0.009091 -1.277546 6 6 0 0.862128 -1.223505 0.238338 7 1 0 1.290881 -2.118980 -0.188102 8 1 0 0.847013 -1.286419 1.316858 9 6 0 -0.862574 -1.223197 -0.238355 10 1 0 -0.847509 -1.286069 -1.316877 11 1 0 -1.291630 -2.118539 0.188062 12 6 0 -1.411900 0.027094 0.280927 13 1 0 -1.816164 0.009730 1.277615 14 6 0 -1.091835 1.196602 -0.275446 15 1 0 -1.334817 2.130378 0.196856 16 1 0 -0.775985 1.266476 -1.296530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.074267 1.813509 0.000000 4 C 1.334072 2.104489 2.106369 0.000000 5 H 2.084531 3.047555 2.428317 1.075694 0.000000 6 C 2.430951 2.706676 3.414530 1.461045 2.174299 7 H 3.353362 3.732124 4.249138 2.150999 2.447776 8 H 2.703393 2.553760 3.768489 2.143819 3.057570 9 C 3.152619 3.352528 4.009613 2.595609 3.126442 10 H 3.529870 3.997653 4.205852 2.810952 2.962210 11 H 4.083907 4.118531 5.009973 3.482929 4.041514 12 C 2.763639 2.712108 3.492689 2.879177 3.584721 13 H 3.297128 2.881069 4.074670 3.584665 4.441103 14 C 2.252484 2.442556 2.601852 2.763652 3.297187 15 H 2.601811 2.532392 2.699282 3.492668 4.074684 16 H 2.442598 3.022187 2.532480 2.712155 2.881171 6 7 8 9 10 6 C 0.000000 7 H 1.080536 0.000000 8 H 1.080459 1.776255 0.000000 9 C 1.789367 2.332879 2.312006 0.000000 10 H 2.312027 2.557458 3.131768 1.080459 0.000000 11 H 2.332871 2.609763 2.557420 1.080535 1.776258 12 C 2.595576 3.482908 2.810900 1.461040 2.143808 13 H 3.126374 4.041468 2.962103 2.174306 3.057577 14 C 3.152597 4.083878 3.529867 2.430918 2.703318 15 H 4.009591 5.009944 4.205864 3.414512 3.768417 16 H 3.352498 4.118479 3.997649 2.706604 2.553627 11 12 13 14 15 11 H 0.000000 12 C 2.151006 0.000000 13 H 2.447813 1.075694 0.000000 14 C 3.353344 1.334070 2.084542 0.000000 15 H 4.249145 2.106375 2.428350 1.074266 0.000000 16 H 3.732054 2.104478 3.047557 1.071101 1.813511 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): 4.5761609 4.0116291 2.4575350 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 231.6458537538 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640988338 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 3.94D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033117107 -0.000159498 0.006701616 2 1 -0.000468510 -0.000166389 -0.000741322 3 1 0.002274542 0.000071541 0.000510077 4 6 -0.000471276 0.003717342 -0.001858790 5 1 0.000581145 -0.000025775 0.000119723 6 6 -0.031402368 -0.003586982 -0.006005123 7 1 -0.000840994 0.000224070 0.000150861 8 1 -0.000370784 -0.000076177 -0.000466247 9 6 0.031404405 -0.003599116 0.006007928 10 1 0.000371747 -0.000076940 0.000466509 11 1 0.000841018 0.000223907 -0.000150511 12 6 0.000468793 0.003717890 0.001853097 13 1 -0.000582131 -0.000025406 -0.000120417 14 6 -0.033116949 -0.000145160 -0.006699518 15 1 -0.002274350 0.000072306 -0.000509328 16 1 0.000468605 -0.000165614 0.000741443 ------------------------------------------------------------------- Cartesian Forces: Max 0.033117107 RMS 0.009578699 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= -0.0033092352 Current lowest Hessian eigenvalue = 0.0004435305 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006455568 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.57150 # 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 1.116035 1.196200 0.280104 2 1 0 0.773158 1.265413 1.292155 3 1 0 1.357718 2.130413 -0.191841 4 6 0 1.411527 0.028910 -0.282217 5 1 0 1.821672 0.008242 -1.276424 6 6 0 0.840250 -1.225732 0.234006 7 1 0 1.283118 -2.117737 -0.187230 8 1 0 0.842803 -1.286849 1.313595 9 6 0 -0.840694 -1.225433 -0.234020 10 1 0 -0.843291 -1.286505 -1.313612 11 1 0 -1.283866 -2.117297 0.187193 12 6 0 -1.411497 0.029399 0.282251 13 1 0 -1.821578 0.008884 1.276487 14 6 0 -1.115622 1.196567 -0.280118 15 1 0 -1.356944 2.130885 0.191800 16 1 0 -0.772764 1.265612 -1.292189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070796 0.000000 3 H 1.074195 1.814437 0.000000 4 C 1.328942 2.101214 2.104133 0.000000 5 H 2.081333 3.045892 2.427999 1.075683 0.000000 6 C 2.438020 2.707395 3.422401 1.472063 2.183410 7 H 3.350895 3.727511 4.248807 2.152580 2.448708 8 H 2.703386 2.553302 3.769503 2.145060 3.056737 9 C 3.155538 3.337371 4.012044 2.578410 3.113961 10 H 3.541569 3.989388 4.216413 2.806830 2.963070 11 H 4.092361 4.110354 5.016440 3.477311 4.037878 12 C 2.783855 2.705615 3.508215 2.878904 3.589331 13 H 3.321455 2.883013 4.094483 3.589279 4.448665 14 C 2.300900 2.458511 2.645236 2.783866 3.321511 15 H 2.645195 2.548953 2.741637 3.508194 4.094496 16 H 2.458553 3.011430 2.549039 2.705661 2.883111 6 7 8 9 10 6 C 0.000000 7 H 1.081316 0.000000 8 H 1.081321 1.771081 0.000000 9 C 1.744885 2.304121 2.287586 0.000000 10 H 2.287602 2.545839 3.121719 1.081321 0.000000 11 H 2.304115 2.594147 2.545809 1.081315 1.771084 12 C 2.578381 3.477291 2.806786 1.472058 2.145050 13 H 3.113900 4.037836 2.962976 2.183416 3.056745 14 C 3.155518 4.092333 3.541568 2.437990 2.703316 15 H 4.012023 5.016411 4.216423 3.422384 3.769438 16 H 3.337347 4.110308 3.989389 2.707331 2.553181 11 12 13 14 15 11 H 0.000000 12 C 2.152586 0.000000 13 H 2.448742 1.075683 0.000000 14 C 3.350877 1.328940 2.081342 0.000000 15 H 4.248813 2.104139 2.428028 1.074195 0.000000 16 H 3.727448 2.101205 3.045894 1.070797 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718408 3.9984666 2.4508933 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 231.5819563775 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646995136 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032131185 0.000247015 0.006664885 2 1 -0.000104187 -0.000040781 -0.000639892 3 1 0.002898128 0.000032426 0.000683473 4 6 -0.000609535 0.002291975 -0.001914330 5 1 0.000657261 -0.000173940 0.000154060 6 6 -0.028267622 -0.002518762 -0.005705657 7 1 -0.001005782 0.000174119 0.000088966 8 1 -0.000642377 -0.000014251 -0.000472084 9 6 0.028269649 -0.002529558 0.005708150 10 1 0.000643194 -0.000015033 0.000472304 11 1 0.001005840 0.000173879 -0.000088645 12 6 0.000607094 0.002292367 0.001909320 13 1 -0.000658160 -0.000173567 -0.000154660 14 6 -0.032130988 0.000260711 -0.006663093 15 1 -0.002898039 0.000033426 -0.000682815 16 1 0.000104338 -0.000040026 0.000640018 ------------------------------------------------------------------- Cartesian Forces: Max 0.032131185 RMS 0.008980712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005517482 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88572 # 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 1.140476 1.196390 0.285007 2 1 0 0.773152 1.265634 1.288242 3 1 0 1.386679 2.130385 -0.185020 4 6 0 1.411051 0.030314 -0.283633 5 1 0 1.828020 0.006049 -1.274926 6 6 0 0.819855 -1.227261 0.229806 7 1 0 1.273829 -2.116700 -0.186694 8 1 0 0.836413 -1.286691 1.310051 9 6 0 -0.820298 -1.226969 -0.229818 10 1 0 -0.836894 -1.286354 -1.310065 11 1 0 -1.274576 -2.116262 0.186660 12 6 0 -1.411023 0.030804 0.283664 13 1 0 -1.827934 0.006695 1.274984 14 6 0 -1.140063 1.196767 -0.285020 15 1 0 -1.385904 2.130868 0.184985 16 1 0 -0.772756 1.265840 -1.288274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070608 0.000000 3 H 1.074193 1.815134 0.000000 4 C 1.325252 2.098504 2.102526 0.000000 5 H 2.079187 3.044524 2.428061 1.075692 0.000000 6 C 2.445389 2.708688 3.430329 1.481427 2.191271 7 H 3.349156 3.723747 4.248584 2.153578 2.448967 8 H 2.703490 2.553202 3.770204 2.145819 3.055579 9 C 3.159486 3.325156 4.018032 2.561752 3.102608 10 H 3.552220 3.981971 4.228961 2.800078 2.961977 11 H 4.100709 4.104132 5.025380 3.470095 4.033181 12 C 2.805127 2.702703 3.529170 2.878528 3.594609 13 H 3.347669 2.889767 4.120123 3.594561 4.457359 14 C 2.350700 2.477961 2.695565 2.805137 3.347722 15 H 2.695524 2.574360 2.797163 3.529148 4.120134 16 H 2.478002 3.004707 2.574445 2.702747 2.889860 6 7 8 9 10 6 C 0.000000 7 H 1.081973 0.000000 8 H 1.082005 1.766491 0.000000 9 C 1.703337 2.275708 2.262622 0.000000 10 H 2.262634 2.531124 3.108853 1.082005 0.000000 11 H 2.275704 2.575609 2.531101 1.081973 1.766494 12 C 2.561727 3.470077 2.800041 1.481423 2.145810 13 H 3.102552 4.033142 2.961895 2.191276 3.055587 14 C 3.159468 4.100683 3.552221 2.445362 2.703426 15 H 4.018011 5.025351 4.228969 3.430313 3.770145 16 H 3.325136 4.104091 3.981976 2.708632 2.553093 11 12 13 14 15 11 H 0.000000 12 C 2.153583 0.000000 13 H 2.449000 1.075692 0.000000 14 C 3.349140 1.325251 2.079195 0.000000 15 H 4.248589 2.102531 2.428086 1.074192 0.000000 16 H 3.723690 2.098496 3.044526 1.070609 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685129 3.9795048 2.4424715 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 231.4890788526 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000033 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) = -231.652568315 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 5.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030165775 0.000325204 0.006255087 2 1 0.000252266 0.000091564 -0.000518298 3 1 0.003350256 -0.000054290 0.000802690 4 6 -0.000564863 0.001136137 -0.001785238 5 1 0.000689651 -0.000302914 0.000184790 6 6 -0.023357849 -0.001380452 -0.004841609 7 1 -0.001015686 0.000129111 0.000055744 8 1 -0.000753190 0.000052919 -0.000415849 9 6 0.023359894 -0.001389348 0.004843792 10 1 0.000753871 0.000052170 0.000416032 11 1 0.001015768 0.000128849 -0.000055449 12 6 0.000562550 0.001136441 0.001780893 13 1 -0.000690474 -0.000302563 -0.000185311 14 6 -0.030165626 0.000337970 -0.006253581 15 1 -0.003350277 -0.000053113 -0.000802121 16 1 -0.000252067 0.000092315 0.000518430 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165775 RMS 0.008009369 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 = 0.000006364 at pt 33 Maximum DWI gradient std dev = 0.005028199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19989 # 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 1.165879 1.196594 0.290074 2 1 0 0.776703 1.267131 1.284851 3 1 0 1.422809 2.129441 -0.176580 4 6 0 1.410676 0.030972 -0.285060 5 1 0 1.835290 0.002466 -1.273013 6 6 0 0.801778 -1.228021 0.226055 7 1 0 1.264053 -2.115801 -0.186200 8 1 0 0.828893 -1.285794 1.306691 9 6 0 -0.802219 -1.227736 -0.226066 10 1 0 -0.829367 -1.285464 -1.306703 11 1 0 -1.264801 -2.115366 0.186169 12 6 0 -1.410650 0.031462 0.285087 13 1 0 -1.835212 0.003115 1.273067 14 6 0 -1.165466 1.196981 -0.290086 15 1 0 -1.422035 2.129936 0.176550 16 1 0 -0.776306 1.267345 -1.284882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070520 0.000000 3 H 1.074236 1.815712 0.000000 4 C 1.322641 2.096337 2.101306 0.000000 5 H 2.077810 3.043461 2.428235 1.075715 0.000000 6 C 2.452636 2.710621 3.438073 1.488979 2.197601 7 H 3.347899 3.720985 4.248220 2.154044 2.448373 8 H 2.703575 2.553552 3.770498 2.146162 3.054067 9 C 3.164994 3.316659 4.027883 2.546513 3.092888 10 H 3.562487 3.976350 4.243943 2.791872 2.959780 11 H 4.109510 4.100747 5.037183 3.462224 4.028025 12 C 2.827730 2.703871 3.555719 2.878358 3.600645 13 H 3.375976 2.901720 4.151800 3.600600 4.467115 14 C 2.402447 2.501473 2.753458 2.827739 3.376026 15 H 2.753419 2.609064 2.866678 3.555698 4.151810 16 H 2.501514 3.002559 2.609147 2.703914 2.901808 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762669 0.000000 9 C 1.666499 2.249384 2.239027 0.000000 10 H 2.239036 2.515432 3.095102 1.082519 0.000000 11 H 2.249382 2.556122 2.515415 1.082499 1.762670 12 C 2.546491 3.462208 2.791843 1.488974 2.146154 13 H 3.092838 4.027991 2.959708 2.197605 3.054075 14 C 3.164978 4.109487 3.562490 2.452611 2.703517 15 H 4.027862 5.037156 4.243949 3.438057 3.770445 16 H 3.316644 4.100712 3.976359 2.710571 2.553453 11 12 13 14 15 11 H 0.000000 12 C 2.154049 0.000000 13 H 2.448403 1.075715 0.000000 14 C 3.347884 1.322639 2.077817 0.000000 15 H 4.248224 2.101310 2.428257 1.074235 0.000000 16 H 3.720934 2.096330 3.043462 1.070521 1.815713 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): 4.5668647 3.9525064 2.4316827 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 231.3463970933 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.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) = -231.657543063 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 5.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027677172 0.000168776 0.005582767 2 1 0.000559064 0.000206670 -0.000395103 3 1 0.003578528 -0.000180053 0.000855540 4 6 -0.000241260 0.000336047 -0.001520898 5 1 0.000683087 -0.000393120 0.000204525 6 6 -0.017533822 -0.000359947 -0.003587136 7 1 -0.000874949 0.000098567 0.000058996 8 1 -0.000708591 0.000119708 -0.000313942 9 6 0.017535849 -0.000366670 0.003588999 10 1 0.000709146 0.000119039 0.000314093 11 1 0.000875046 0.000098337 -0.000058721 12 6 0.000239191 0.000336369 0.001517207 13 1 -0.000683836 -0.000392808 -0.000204980 14 6 -0.027677135 0.000180450 -0.005581523 15 1 -0.003578662 -0.000178782 -0.000855065 16 1 -0.000558829 0.000207418 0.000395243 ------------------------------------------------------------------- Cartesian Forces: Max 0.027677172 RMS 0.006880860 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 = 0.000004330 at pt 33 Maximum DWI gradient std dev = 0.004928286 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.51396 # 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 1.192424 1.196627 0.295201 2 1 0 0.784127 1.269977 1.282073 3 1 0 1.465790 2.127162 -0.166856 4 6 0 1.410725 0.031036 -0.286406 5 1 0 1.843414 -0.002427 -1.270724 6 6 0 0.786923 -1.227985 0.223102 7 1 0 1.255079 -2.114926 -0.185355 8 1 0 0.821414 -1.283981 1.303984 9 6 0 -0.787362 -1.227706 -0.223111 10 1 0 -0.821883 -1.283659 -1.303994 11 1 0 -1.255825 -2.114493 0.185328 12 6 0 -1.410701 0.031527 0.286430 13 1 0 -1.843345 -0.001774 1.270772 14 6 0 -1.192012 1.197026 -0.295212 15 1 0 -1.465018 2.127673 0.166832 16 1 0 -0.783726 1.270199 -1.282102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070515 0.000000 3 H 1.074301 1.816267 0.000000 4 C 1.320804 2.094690 2.100254 0.000000 5 H 2.076929 3.042674 2.428224 1.075742 0.000000 6 C 2.459343 2.713160 3.445278 1.494611 2.202199 7 H 3.346826 3.719235 4.247358 2.153971 2.446797 8 H 2.703462 2.554324 3.770211 2.146136 3.052210 9 C 3.172631 3.312638 4.041658 2.533777 3.085415 10 H 3.573048 3.973419 4.261482 2.783603 2.957443 11 H 4.119407 4.101084 5.052016 3.454898 4.023207 12 C 2.851981 2.709674 3.587667 2.878990 3.607651 13 H 3.406435 2.919090 4.189215 3.607610 4.477878 14 C 2.456445 2.529481 2.818783 2.851990 3.406482 15 H 2.818745 2.652934 2.949743 3.587647 4.189226 16 H 2.529520 3.005521 2.653014 2.709714 2.919173 6 7 8 9 10 6 C 0.000000 7 H 1.082900 0.000000 8 H 1.082881 1.759734 0.000000 9 C 1.636301 2.227140 2.218862 0.000000 10 H 2.218869 2.501226 3.082527 1.082881 0.000000 11 H 2.227138 2.538118 2.501213 1.082900 1.759736 12 C 2.533758 3.454884 2.783580 1.494607 2.146129 13 H 3.085371 4.023176 2.957380 2.202202 3.052218 14 C 3.172618 4.119386 3.573053 2.459321 2.703411 15 H 4.041639 5.051991 4.261487 3.445263 3.770164 16 H 3.312627 4.101055 3.973431 2.713117 2.554236 11 12 13 14 15 11 H 0.000000 12 C 2.153976 0.000000 13 H 2.446825 1.075741 0.000000 14 C 3.346812 1.320803 2.076936 0.000000 15 H 4.247361 2.100258 2.428243 1.074300 0.000000 16 H 3.719189 2.094684 3.042676 1.070516 1.816268 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): 4.5674612 3.9153559 2.4178977 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 231.1270168915 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661873783 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 7.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024974772 -0.000084484 0.004759689 2 1 0.000794253 0.000286459 -0.000281305 3 1 0.003565933 -0.000321434 0.000842368 4 6 0.000382658 -0.000130210 -0.001182278 5 1 0.000647242 -0.000436290 0.000207112 6 6 -0.011838444 0.000419840 -0.002228742 7 1 -0.000641764 0.000082585 0.000092140 8 1 -0.000564590 0.000179590 -0.000195188 9 6 0.011840378 0.000415208 0.002230283 10 1 0.000565034 0.000179029 0.000195313 11 1 0.000641868 0.000082423 -0.000091883 12 6 -0.000384392 -0.000129750 0.001179220 13 1 -0.000647912 -0.000436025 -0.000207510 14 6 -0.024974868 -0.000073971 -0.004758678 15 1 -0.003566171 -0.000320166 -0.000841989 16 1 -0.000793998 0.000287196 0.000281451 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974868 RMS 0.005806113 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 = 0.000002416 at pt 33 Maximum DWI gradient std dev = 0.005024831 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 2.82792 # 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 1.219972 1.196369 0.300217 2 1 0 0.795523 1.274034 1.279987 3 1 0 1.514111 2.123283 -0.156463 4 6 0 1.411635 0.030666 -0.287576 5 1 0 1.852224 -0.008371 -1.268204 6 6 0 0.775838 -1.227197 0.221192 7 1 0 1.247993 -2.113979 -0.183770 8 1 0 0.814938 -1.281130 1.302264 9 6 0 -0.776275 -1.226922 -0.221199 10 1 0 -0.815401 -1.280815 -1.302272 11 1 0 -1.248738 -2.113548 0.183746 12 6 0 -1.411613 0.031157 0.287596 13 1 0 -1.852163 -0.007715 1.268248 14 6 0 -1.219559 1.196780 -0.300227 15 1 0 -1.513342 2.123811 0.156443 16 1 0 -0.795119 1.274265 -1.280016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 H 1.074357 1.816860 0.000000 4 C 1.319508 2.093517 2.099223 0.000000 5 H 2.076315 3.042114 2.427804 1.075766 0.000000 6 C 2.465192 2.716172 3.451576 1.498433 2.205094 7 H 3.345659 3.718326 4.245698 2.153383 2.444315 8 H 2.702990 2.555335 3.769185 2.145797 3.050111 9 C 3.182643 3.313441 4.058808 2.524457 3.080599 10 H 3.584294 3.973713 4.281049 2.776560 2.955757 11 H 4.130817 4.105662 5.069498 3.449258 4.019439 12 C 2.878041 2.720484 3.624091 2.881242 3.615896 13 H 3.438738 2.941642 4.231164 3.615859 4.489551 14 C 2.512339 2.561953 2.889987 2.878049 3.438782 15 H 2.889952 2.704686 3.043580 3.624072 4.231176 16 H 2.561991 3.013927 2.704763 2.720522 2.941720 6 7 8 9 10 6 C 0.000000 7 H 1.083194 0.000000 8 H 1.083122 1.757689 0.000000 9 C 1.613928 2.210414 2.203596 0.000000 10 H 2.203602 2.490543 3.072721 1.083122 0.000000 11 H 2.210414 2.523635 2.490534 1.083193 1.757690 12 C 2.524442 3.449246 2.776541 1.498429 2.145791 13 H 3.080560 4.019412 2.955702 2.205097 3.050120 14 C 3.182633 4.130799 3.584299 2.465173 2.702945 15 H 4.058791 5.069475 4.281053 3.451564 3.769144 16 H 3.313433 4.105638 3.973726 2.716134 2.555258 11 12 13 14 15 11 H 0.000000 12 C 2.153387 0.000000 13 H 2.444340 1.075766 0.000000 14 C 3.345647 1.319506 2.076321 0.000000 15 H 4.245700 2.099226 2.427820 1.074356 0.000000 16 H 3.718286 2.093511 3.042115 1.070579 1.816861 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): 4.5706033 3.8673528 2.4008335 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 230.8115148144 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665615536 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 7.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022283737 -0.000319554 0.003898700 2 1 0.000949062 0.000322584 -0.000184169 3 1 0.003344342 -0.000442331 0.000773728 4 6 0.001202290 -0.000349790 -0.000833266 5 1 0.000595302 -0.000437302 0.000191546 6 6 -0.007262489 0.000921780 -0.001071348 7 1 -0.000405301 0.000074829 0.000138427 8 1 -0.000400266 0.000225457 -0.000091036 9 6 0.007264260 0.000918822 0.001072585 10 1 0.000400617 0.000225006 0.000091138 11 1 0.000405403 0.000074739 -0.000138190 12 6 -0.001203660 -0.000349106 0.000830794 13 1 -0.000595888 -0.000437084 -0.000191893 14 6 -0.022283945 -0.000310200 -0.003897889 15 1 -0.003344660 -0.000441151 -0.000773442 16 1 -0.000948805 0.000323300 0.000184316 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283945 RMS 0.004928187 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 = 0.000000841 at pt 32 Maximum DWI gradient std dev = 0.005248639 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.14187 # 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 1.248118 1.195788 0.304934 2 1 0 0.810595 1.278940 1.278613 3 1 0 1.565293 2.117853 -0.146155 4 6 0 1.413791 0.030004 -0.288494 5 1 0 1.861489 -0.014999 -1.265665 6 6 0 0.768235 -1.225772 0.220326 7 1 0 1.243096 -2.112939 -0.181203 8 1 0 0.809791 -1.277254 1.301587 9 6 0 -0.768670 -1.225501 -0.220332 10 1 0 -0.810249 -1.276944 -1.301594 11 1 0 -1.243839 -2.112509 0.181183 12 6 0 -1.413771 0.030497 0.288511 13 1 0 -1.861437 -0.014340 1.265704 14 6 0 -1.247706 1.196210 -0.304942 15 1 0 -1.564529 2.118400 0.146139 16 1 0 -0.810187 1.279183 -1.278640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070697 0.000000 3 H 1.074376 1.817501 0.000000 4 C 1.318581 2.092728 2.098172 0.000000 5 H 2.075815 3.041711 2.426951 1.075789 0.000000 6 C 2.470101 2.719439 3.456796 1.500871 2.206659 7 H 3.344254 3.717925 4.243188 2.152407 2.441275 8 H 2.702107 2.556297 3.767425 2.145250 3.047973 9 C 3.194680 3.318605 4.078100 2.518745 3.078274 10 H 3.596139 3.977078 4.301498 2.771433 2.954993 11 H 4.143670 4.114242 5.088648 3.445861 4.016962 12 C 2.905827 2.736187 3.663443 2.885835 3.625584 13 H 3.472294 2.968585 4.275754 3.625551 4.502001 14 C 2.569259 2.598287 2.964389 2.905835 3.472335 15 H 2.964357 2.761956 3.143441 3.663426 4.275766 16 H 2.598323 3.027619 2.762027 2.736223 2.968658 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083284 1.756357 0.000000 9 C 1.598830 2.199154 2.193275 0.000000 10 H 2.193278 2.484026 3.066118 1.083283 0.000000 11 H 2.199154 2.513198 2.484019 1.083413 1.756359 12 C 2.518732 3.445851 2.771418 1.500868 2.145245 13 H 3.078240 4.016937 2.954945 2.206662 3.047981 14 C 3.194671 4.143655 3.596144 2.470085 2.702069 15 H 4.078084 5.088628 4.301501 3.456785 3.767390 16 H 3.318601 4.114223 3.977093 2.719408 2.556230 11 12 13 14 15 11 H 0.000000 12 C 2.152410 0.000000 13 H 2.441297 1.075789 0.000000 14 C 3.344243 1.318580 2.075820 0.000000 15 H 4.243190 2.098175 2.426965 1.074376 0.000000 16 H 3.717891 2.092724 3.041712 1.070698 1.817502 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): 4.5762509 3.8100368 2.3808416 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 230.4026730722 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668868057 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019752405 -0.000487311 0.003097355 2 1 0.001027574 0.000320175 -0.000109099 3 1 0.002993104 -0.000512000 0.000668313 4 6 0.002015271 -0.000435935 -0.000526039 5 1 0.000539087 -0.000412409 0.000163976 6 6 -0.004233206 0.001200807 -0.000270358 7 1 -0.000233740 0.000068406 0.000181079 8 1 -0.000274998 0.000253845 -0.000018946 9 6 0.004234782 0.001198977 0.000271333 10 1 0.000275278 0.000253487 0.000019027 11 1 0.000233833 0.000068368 -0.000180867 12 6 -0.002016316 -0.000435012 0.000524077 13 1 -0.000539591 -0.000412231 -0.000164275 14 6 -0.019752689 -0.000479061 -0.003096709 15 1 -0.002993464 -0.000510963 -0.000668111 16 1 -0.001027330 0.000320857 0.000109244 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752689 RMS 0.004259867 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 = 0.000000105 at pt 78 Maximum DWI gradient std dev = 0.005697196 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45594 # 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 1.276498 1.194909 0.309219 2 1 0 0.828768 1.284270 1.277876 3 1 0 1.617024 2.111189 -0.136551 4 6 0 1.417359 0.029139 -0.289136 5 1 0 1.871021 -0.022032 -1.263278 6 6 0 0.763165 -1.223825 0.220313 7 1 0 1.239860 -2.111857 -0.177595 8 1 0 0.805641 -1.272455 1.301787 9 6 0 -0.763598 -1.223556 -0.220318 10 1 0 -0.806095 -1.272152 -1.301792 11 1 0 -1.240601 -2.111427 0.177578 12 6 0 -1.417340 0.029633 0.289150 13 1 0 -1.870978 -0.021370 1.263313 14 6 0 -1.276086 1.195343 -0.309227 15 1 0 -1.616266 2.111753 0.136538 16 1 0 -0.828355 1.284524 -1.277901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070861 0.000000 3 H 1.074354 1.818171 0.000000 4 C 1.317912 2.092204 2.097160 0.000000 5 H 2.075368 3.041411 2.425832 1.075816 0.000000 6 C 2.474205 2.722735 3.461032 1.502473 2.207418 7 H 3.342609 3.717670 4.240053 2.151234 2.438122 8 H 2.700886 2.556941 3.765130 2.144617 3.046006 9 C 3.208018 3.327072 4.098158 2.516059 3.077766 10 H 3.608177 3.982808 4.321607 2.768136 2.954866 11 H 4.157521 4.125979 5.108345 3.444502 4.015449 12 C 2.935138 2.756210 3.704249 2.893084 3.636759 13 H 3.506598 2.998922 4.321294 3.636730 4.515109 14 C 2.626435 2.637654 3.039520 2.935146 3.506636 15 H 3.039491 2.822335 3.244803 3.704236 4.321307 16 H 2.637686 3.045990 2.822399 2.756244 2.998989 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755481 0.000000 9 C 1.589076 2.191973 2.186711 0.000000 10 H 2.186714 2.480898 3.062077 1.083400 0.000000 11 H 2.191973 2.505760 2.480893 1.083590 1.755482 12 C 2.516048 3.444494 2.768124 1.502471 2.144612 13 H 3.077736 4.015428 2.954824 2.207419 3.046013 14 C 3.208011 4.157509 3.608183 2.474192 2.700854 15 H 4.098146 5.108328 4.321610 3.461023 3.765101 16 H 3.327071 4.125965 3.982823 2.722709 2.556885 11 12 13 14 15 11 H 0.000000 12 C 2.151237 0.000000 13 H 2.438141 1.075816 0.000000 14 C 3.342599 1.317911 2.075372 0.000000 15 H 4.240055 2.097162 2.425843 1.074354 0.000000 16 H 3.717640 2.092201 3.041412 1.070862 1.818172 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): 4.5841872 3.7462641 2.3586981 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 229.9227840533 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719263 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017444432 -0.000594971 0.002408100 2 1 0.001045179 0.000293859 -0.000057156 3 1 0.002599819 -0.000527215 0.000548492 4 6 0.002643245 -0.000474043 -0.000285015 5 1 0.000483759 -0.000379090 0.000133582 6 6 -0.002508369 0.001348835 0.000214335 7 1 -0.000139629 0.000060728 0.000212751 8 1 -0.000203675 0.000267629 0.000023620 9 6 0.002509758 0.001347674 -0.000213573 10 1 0.000203902 0.000267341 -0.000023556 11 1 0.000139709 0.000060715 -0.000212568 12 6 -0.002644043 -0.000472936 0.000283479 13 1 -0.000484190 -0.000378942 -0.000133835 14 6 -0.017444759 -0.000587742 -0.002407588 15 1 -0.002600184 -0.000526336 -0.000548358 16 1 -0.001044956 0.000294495 0.000057292 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444759 RMS 0.003736153 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 = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006134913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 3.77015 # 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 1.304910 1.193769 0.313020 2 1 0 0.849445 1.289701 1.277651 3 1 0 1.667877 2.103649 -0.128004 4 6 0 1.422272 0.028094 -0.289517 5 1 0 1.880675 -0.029369 -1.261124 6 6 0 0.759637 -1.221417 0.220954 7 1 0 1.237502 -2.110791 -0.172954 8 1 0 0.801910 -1.266822 1.302669 9 6 0 -0.760067 -1.221149 -0.220957 10 1 0 -0.802359 -1.266524 -1.302673 11 1 0 -1.238242 -2.110361 0.172940 12 6 0 -1.422255 0.028590 0.289529 13 1 0 -1.880640 -0.028704 1.261154 14 6 0 -1.304499 1.194214 -0.313027 15 1 0 -1.667125 2.104231 0.127995 16 1 0 -0.849028 1.289967 -1.277674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818849 0.000000 4 C 1.317430 2.091841 2.096266 0.000000 5 H 2.074969 3.041177 2.424666 1.075851 0.000000 6 C 2.477685 2.725873 3.464496 1.503644 2.207772 7 H 3.340783 3.717282 4.236596 2.150014 2.435180 8 H 2.699430 2.557087 3.762552 2.143995 3.044348 9 C 3.221970 3.337772 4.117989 2.515535 3.078279 10 H 3.619957 3.990089 4.340504 2.766136 2.954819 11 H 4.171873 4.139957 5.127766 3.444590 4.014314 12 C 2.965741 2.779820 3.745546 2.902866 3.649278 13 H 3.541346 3.031803 4.366768 3.649252 4.528728 14 C 2.683459 2.679337 3.113892 2.965750 3.541381 15 H 3.113868 2.884145 3.344814 3.745536 4.366782 16 H 2.679367 3.068305 2.884203 2.779853 3.031864 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083493 1.754847 0.000000 9 C 1.582651 2.187247 2.182497 0.000000 10 H 2.182500 2.479937 3.059655 1.083492 0.000000 11 H 2.187246 2.499791 2.479933 1.083746 1.754848 12 C 2.515526 3.444583 2.766126 1.503642 2.143991 13 H 3.078253 4.014295 2.954782 2.207774 3.044355 14 C 3.221966 4.171864 3.619963 2.477673 2.699403 15 H 4.117979 5.127752 4.340506 3.464489 3.762529 16 H 3.337774 4.139948 3.990104 2.725852 2.557039 11 12 13 14 15 11 H 0.000000 12 C 2.150016 0.000000 13 H 2.435196 1.075851 0.000000 14 C 3.340775 1.317429 2.074973 0.000000 15 H 4.236597 2.096268 2.424675 1.074304 0.000000 16 H 3.717258 2.091838 3.041178 1.071059 1.818850 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): 4.5942425 3.6787705 2.3352123 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 229.3991328400 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674229983 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.49D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015367796 -0.000663720 0.001839230 2 1 0.001021289 0.000258102 -0.000024321 3 1 0.002223053 -0.000506349 0.000432426 4 6 0.003012647 -0.000500678 -0.000109312 5 1 0.000428948 -0.000347075 0.000106288 6 6 -0.001601739 0.001429778 0.000502317 7 1 -0.000098633 0.000053011 0.000235061 8 1 -0.000172184 0.000272968 0.000047754 9 6 0.001602967 0.001429002 -0.000501723 10 1 0.000172376 0.000272735 -0.000047706 11 1 0.000098701 0.000053005 -0.000234909 12 6 -0.003013276 -0.000499469 0.000108122 13 1 -0.000429315 -0.000346951 -0.000106498 14 6 -0.015368141 -0.000657422 -0.001838831 15 1 -0.002223396 -0.000505616 -0.000432343 16 1 -0.001021091 0.000258682 0.000024444 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368141 RMS 0.003298872 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 = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006333774 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.08444 # 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 1.333262 1.192389 0.316326 2 1 0 0.872147 1.295059 1.277817 3 1 0 1.717214 2.095497 -0.120677 4 6 0 1.428322 0.026864 -0.289668 5 1 0 1.890293 -0.037019 -1.259227 6 6 0 0.756951 -1.218565 0.222139 7 1 0 1.235442 -2.109769 -0.167247 8 1 0 0.798097 -1.260360 1.304123 9 6 0 -0.757379 -1.218299 -0.222142 10 1 0 -0.798542 -1.260067 -1.304126 11 1 0 -1.236181 -2.109340 0.167236 12 6 0 -1.428305 0.027363 0.289678 13 1 0 -1.890266 -0.036351 1.259254 14 6 0 -1.332851 1.192846 -0.316333 15 1 0 -1.716469 2.096097 0.120669 16 1 0 -0.871726 1.295338 -1.277838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071276 0.000000 3 H 1.074242 1.819513 0.000000 4 C 1.317085 2.091568 2.095533 0.000000 5 H 2.074632 3.040995 2.423609 1.075892 0.000000 6 C 2.480666 2.728742 3.467367 1.504587 2.207931 7 H 3.338811 3.716591 4.233029 2.148812 2.432600 8 H 2.697799 2.556626 3.759868 2.143432 3.043061 9 C 3.236069 3.349956 4.137046 2.516403 3.079145 10 H 3.631114 3.998287 4.357682 2.764822 2.954267 11 H 4.186368 4.155522 5.146464 3.445534 4.012997 12 C 2.997374 2.806342 3.786801 2.914784 3.662833 13 H 3.576317 3.066582 4.411678 3.662811 4.542617 14 C 2.740149 2.722826 3.186842 2.997383 3.576350 15 H 3.186821 2.946454 3.442154 3.786794 4.411692 16 H 2.722853 3.093940 2.946504 2.806372 3.066638 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 1.578158 2.183820 2.179624 0.000000 10 H 2.179626 2.480238 3.058140 1.083572 0.000000 11 H 2.183820 2.494153 2.480235 1.083891 1.754337 12 C 2.516395 3.445528 2.764814 1.504585 2.143429 13 H 3.079123 4.012981 2.954235 2.207933 3.043067 14 C 3.236067 4.186362 3.631120 2.480657 2.697777 15 H 4.137039 5.146454 4.357684 3.467361 3.759849 16 H 3.349959 4.155517 3.998302 2.728725 2.556587 11 12 13 14 15 11 H 0.000000 12 C 2.148814 0.000000 13 H 2.432614 1.075892 0.000000 14 C 3.338804 1.317084 2.074635 0.000000 15 H 4.233030 2.095534 2.423616 1.074242 0.000000 16 H 3.716570 2.091566 3.040995 1.071277 1.819513 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): 4.6063352 3.6095948 2.3110374 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 228.8544740487 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443607 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013510606 -0.000706421 0.001378490 2 1 0.000973018 0.000221914 -0.000004689 3 1 0.001888198 -0.000468916 0.000329596 4 6 0.003138558 -0.000521465 0.000013626 5 1 0.000372965 -0.000318578 0.000083507 6 6 -0.001127283 0.001468159 0.000690755 7 1 -0.000083127 0.000046896 0.000252348 8 1 -0.000162409 0.000274825 0.000062373 9 6 0.001128373 0.001467610 -0.000690292 10 1 0.000162576 0.000274634 -0.000062337 11 1 0.000083182 0.000046888 -0.000252227 12 6 -0.003139078 -0.000520238 -0.000014537 13 1 -0.000373276 -0.000318475 -0.000083678 14 6 -0.013510951 -0.000700961 -0.001378182 15 1 -0.001888504 -0.000468308 -0.000329549 16 1 -0.000972846 0.000222435 0.000004797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013510951 RMS 0.002917473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006343614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.39876 # 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 1.361508 1.190782 0.319151 2 1 0 0.896548 1.300276 1.278290 3 1 0 1.764848 2.086889 -0.114630 4 6 0 1.435242 0.025437 -0.289619 5 1 0 1.899659 -0.045017 -1.257605 6 6 0 0.754703 -1.215283 0.223846 7 1 0 1.233393 -2.108791 -0.160365 8 1 0 0.793855 -1.253007 1.306126 9 6 0 -0.755129 -1.215018 -0.223848 10 1 0 -0.794296 -1.252719 -1.306128 11 1 0 -1.234130 -2.108362 0.160358 12 6 0 -1.435226 0.025938 0.289628 13 1 0 -1.899640 -0.044346 1.257627 14 6 0 -1.361098 1.191251 -0.319157 15 1 0 -1.764109 2.087506 0.114623 16 1 0 -0.896122 1.300568 -1.278308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071505 0.000000 3 H 1.074177 1.820146 0.000000 4 C 1.316840 2.091350 2.094958 0.000000 5 H 2.074359 3.040856 2.422724 1.075939 0.000000 6 C 2.483233 2.731302 3.469770 1.505379 2.207973 7 H 3.336695 3.715499 4.229453 2.147645 2.430434 8 H 2.696008 2.555500 3.757164 2.142942 3.042164 9 C 3.250057 3.363206 4.155093 2.518090 3.079847 10 H 3.641390 4.006988 4.372856 2.763659 2.952676 11 H 4.200822 4.172334 5.164264 3.446901 4.011066 12 C 3.029761 2.835236 3.827717 2.928330 3.677013 13 H 3.611283 3.102757 4.455752 3.676993 4.556432 14 C 2.796429 2.767794 3.258149 3.029771 3.611313 15 H 3.258132 3.008811 3.536396 3.827713 4.455767 16 H 2.767818 3.122476 3.008855 2.835264 3.102808 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753897 0.000000 9 C 1.574808 2.181073 2.177525 0.000000 10 H 2.177526 2.481361 3.057138 1.083645 0.000000 11 H 2.181073 2.488279 2.481359 1.084029 1.753898 12 C 2.518084 3.446896 2.763653 1.505378 2.142940 13 H 3.079827 4.011052 2.952648 2.207974 3.042169 14 C 3.250057 4.200818 3.641396 2.483226 2.695990 15 H 4.155088 5.164257 4.372858 3.469765 3.757150 16 H 3.363212 4.172333 4.007002 2.731289 2.555468 11 12 13 14 15 11 H 0.000000 12 C 2.147647 0.000000 13 H 2.430446 1.075939 0.000000 14 C 3.336689 1.316840 2.074361 0.000000 15 H 4.229453 2.094959 2.422730 1.074177 0.000000 16 H 3.715482 2.091348 3.040857 1.071506 1.820146 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): 4.6203961 3.5401261 2.2866487 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 228.3047938598 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678394949 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011856991 -0.000728586 0.001009123 2 1 0.000912875 0.000189173 0.000006779 3 1 0.001600135 -0.000426680 0.000242511 4 6 0.003075848 -0.000532485 0.000098422 5 1 0.000315218 -0.000292618 0.000064509 6 6 -0.000865988 0.001469743 0.000831194 7 1 -0.000076434 0.000042910 0.000267405 8 1 -0.000162449 0.000275358 0.000071907 9 6 0.000866954 0.001469336 -0.000830836 10 1 0.000162598 0.000275201 -0.000071880 11 1 0.000076479 0.000042899 -0.000267312 12 6 -0.003076296 -0.000531307 -0.000099109 13 1 -0.000315483 -0.000292533 -0.000064645 14 6 -0.011857322 -0.000723872 -0.001008891 15 1 -0.001600398 -0.000426173 -0.000242488 16 1 -0.000912727 0.000189635 -0.000006689 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857322 RMS 0.002578273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 4.71310 # 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 1.389623 1.188962 0.321513 2 1 0 0.922450 1.305344 1.279024 3 1 0 1.810783 2.077913 -0.109892 4 6 0 1.442762 0.023809 -0.289393 5 1 0 1.908507 -0.053375 -1.256283 6 6 0 0.752664 -1.211591 0.226102 7 1 0 1.231267 -2.107845 -0.152155 8 1 0 0.788951 -1.244675 1.308700 9 6 0 -0.753088 -1.211327 -0.226103 10 1 0 -0.789387 -1.244391 -1.308701 11 1 0 -1.232004 -2.107415 0.152150 12 6 0 -1.442748 0.024313 0.289400 13 1 0 -1.908495 -0.052702 1.256302 14 6 0 -1.389214 1.189441 -0.321518 15 1 0 -1.810051 2.078545 0.109886 16 1 0 -0.922020 1.305649 -1.279041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071738 0.000000 3 H 1.074113 1.820737 0.000000 4 C 1.316667 2.091170 2.094517 0.000000 5 H 2.074146 3.040758 2.422014 1.075988 0.000000 6 C 2.485452 2.733576 3.471792 1.506049 2.207917 7 H 3.334422 3.713961 4.225895 2.146512 2.428703 8 H 2.694055 2.553684 3.754482 2.142528 3.041667 9 C 3.263813 3.377346 4.172054 2.520183 3.079969 10 H 3.650601 4.015951 4.385856 2.762211 2.949559 11 H 4.215176 4.190280 5.181138 3.448398 4.008188 12 C 3.062640 2.866105 3.868096 2.942986 3.691352 13 H 3.645976 3.139914 4.498781 3.691335 4.569747 14 C 2.852267 2.814065 3.327785 3.062649 3.646003 15 H 3.327771 3.071040 3.627498 3.868095 4.498797 16 H 2.814087 3.153691 3.071077 2.866132 3.139960 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753512 0.000000 9 C 1.572189 2.178733 2.175917 0.000000 10 H 2.175918 2.483183 3.056459 1.083712 0.000000 11 H 2.178733 2.481996 2.483181 1.084163 1.753513 12 C 2.520178 3.448394 2.762206 1.506048 2.142526 13 H 3.079952 4.008176 2.949535 2.207918 3.041672 14 C 3.263815 4.215175 3.650608 2.485447 2.694042 15 H 4.172051 5.181133 4.385859 3.471789 3.754470 16 H 3.377354 4.190281 4.015965 2.733566 2.553659 11 12 13 14 15 11 H 0.000000 12 C 2.146513 0.000000 13 H 2.428711 1.075988 0.000000 14 C 3.334417 1.316666 2.074148 0.000000 15 H 4.225895 2.094518 2.422019 1.074113 0.000000 16 H 3.713947 2.091168 3.040759 1.071739 1.820738 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): 4.6363161 3.4713039 2.2623812 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 227.7605496353 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680113998 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010390290 -0.000733970 0.000715597 2 1 0.000848854 0.000160721 0.000013423 3 1 0.001355146 -0.000384903 0.000170279 4 6 0.002884883 -0.000530582 0.000157597 5 1 0.000256571 -0.000267884 0.000048436 6 6 -0.000712156 0.001438178 0.000943425 7 1 -0.000071711 0.000040929 0.000280752 8 1 -0.000166101 0.000274725 0.000077776 9 6 0.000713006 0.001437861 -0.000943151 10 1 0.000166237 0.000274595 -0.000077757 11 1 0.000071747 0.000040914 -0.000280683 12 6 -0.002885279 -0.000529499 -0.000158107 13 1 -0.000256795 -0.000267818 -0.000048542 14 6 -0.010390597 -0.000729914 -0.000715424 15 1 -0.001355368 -0.000384479 -0.000170271 16 1 -0.000848727 0.000161127 -0.000013350 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390597 RMS 0.002274853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.02744 # 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 1.417592 1.186938 0.323436 2 1 0 0.949756 1.310274 1.280013 3 1 0 1.855079 2.068619 -0.106483 4 6 0 1.450633 0.021987 -0.289004 5 1 0 1.916541 -0.062081 -1.255299 6 6 0 0.750700 -1.207521 0.228950 7 1 0 1.229070 -2.106916 -0.142458 8 1 0 0.783217 -1.235278 1.311882 9 6 0 -0.751121 -1.207258 -0.228950 10 1 0 -0.783649 -1.234998 -1.311882 11 1 0 -1.229805 -2.106487 0.142454 12 6 0 -1.450619 0.022493 0.289009 13 1 0 -1.916536 -0.061406 1.255315 14 6 0 -1.417184 1.187428 -0.323441 15 1 0 -1.854354 2.069266 0.106479 16 1 0 -0.949322 1.310591 -1.280027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071971 0.000000 3 H 1.074052 1.821282 0.000000 4 C 1.316543 2.091022 2.094181 0.000000 5 H 2.073982 3.040697 2.421454 1.076041 0.000000 6 C 2.487390 2.735626 3.473509 1.506609 2.207762 7 H 3.331977 3.711957 4.222355 2.145412 2.427423 8 H 2.691948 2.551192 3.751850 2.142193 3.041583 9 C 3.277289 3.392332 4.187918 2.522374 3.079163 10 H 3.658620 4.025049 4.396562 2.760128 2.944480 11 H 4.229434 4.209368 5.197114 3.449827 4.004098 12 C 3.095764 2.898666 3.907773 2.958270 3.705376 13 H 3.680105 3.177695 4.540549 3.705361 4.582103 14 C 2.907646 2.861566 3.395773 3.095773 3.680130 15 H 3.395763 3.133095 3.715541 3.907774 4.540565 16 H 2.861584 3.187522 3.133126 2.898691 3.177736 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753180 0.000000 9 C 1.570077 2.176700 2.174659 0.000000 10 H 2.174660 2.485726 3.056012 1.083775 0.000000 11 H 2.176700 2.475327 2.485724 1.084293 1.753181 12 C 2.522371 3.449824 2.760124 1.506608 2.142192 13 H 3.079149 4.004088 2.944460 2.207762 3.041587 14 C 3.277292 4.229435 3.658627 2.487386 2.691938 15 H 4.187917 5.197112 4.396566 3.473507 3.751842 16 H 3.392341 4.209371 4.025063 2.735619 2.551173 11 12 13 14 15 11 H 0.000000 12 C 2.145413 0.000000 13 H 2.427430 1.076041 0.000000 14 C 3.331973 1.316543 2.073984 0.000000 15 H 4.222354 2.094182 2.421457 1.074052 0.000000 16 H 3.711946 2.091021 3.040697 1.071971 1.821282 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): 4.6539490 3.4037822 2.2384769 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 227.2286222055 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681627380 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009093395 -0.000726801 0.000484984 2 1 0.000785407 0.000136072 0.000017042 3 1 0.001147413 -0.000345584 0.000111163 4 6 0.002617333 -0.000515280 0.000200099 5 1 0.000198862 -0.000243581 0.000034989 6 6 -0.000616343 0.001379685 0.001031741 7 1 -0.000067212 0.000040767 0.000291549 8 1 -0.000170172 0.000272314 0.000080048 9 6 0.000617082 0.001379426 -0.001031536 10 1 0.000170297 0.000272203 -0.000080035 11 1 0.000067242 0.000040749 -0.000291499 12 6 -0.002617685 -0.000514316 -0.000200470 13 1 -0.000199050 -0.000243533 -0.000035069 14 6 -0.009093673 -0.000723320 -0.000484858 15 1 -0.001147597 -0.000345226 -0.000111164 16 1 -0.000785300 0.000136427 -0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093673 RMS 0.002003563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006315700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.34179 # 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 1.445400 1.184720 0.324947 2 1 0 0.978419 1.315070 1.281267 3 1 0 1.897801 2.059044 -0.104415 4 6 0 1.458633 0.019983 -0.288455 5 1 0 1.923475 -0.071091 -1.254691 6 6 0 0.748722 -1.203111 0.232430 7 1 0 1.226832 -2.105988 -0.131150 8 1 0 0.776541 -1.224760 1.315692 9 6 0 -0.749141 -1.202849 -0.232429 10 1 0 -0.776969 -1.224484 -1.315692 11 1 0 -1.227566 -2.105559 0.131148 12 6 0 -1.458621 0.020493 0.288460 13 1 0 -1.923477 -0.070414 1.254704 14 6 0 -1.444993 1.185221 -0.324951 15 1 0 -1.897082 2.059706 0.104411 16 1 0 -0.977981 1.315400 -1.281280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072199 0.000000 3 H 1.073993 1.821778 0.000000 4 C 1.316453 2.090905 2.093922 0.000000 5 H 2.073855 3.040667 2.421006 1.076097 0.000000 6 C 2.489108 2.737528 3.474983 1.507069 2.207497 7 H 3.329348 3.709484 4.218816 2.144349 2.426615 8 H 2.689710 2.548073 3.749306 2.141944 3.041920 9 C 3.290466 3.408175 4.202694 2.524425 3.077136 10 H 3.665362 4.034218 4.404899 2.757141 2.937078 11 H 4.243613 4.229640 5.212230 3.451039 3.998584 12 C 3.128913 2.932706 3.946595 2.973752 3.718639 13 H 3.713374 3.215785 4.580826 3.718626 4.593049 14 C 2.962556 2.910279 3.462149 3.128922 3.713396 15 H 3.462141 3.194993 3.800624 3.946598 4.580841 16 H 2.910295 3.223996 3.195018 2.932728 3.215822 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 1.568339 2.174945 2.173676 0.000000 10 H 2.173676 2.489058 3.055744 1.083836 0.000000 11 H 2.174945 2.468374 2.489056 1.084419 1.752905 12 C 2.524423 3.451037 2.757138 1.507068 2.141943 13 H 3.077125 3.998575 2.937062 2.207497 3.041923 14 C 3.290469 4.243614 3.665369 2.489106 2.689702 15 H 4.202695 5.212229 4.404904 3.474981 3.749300 16 H 3.408184 4.229645 4.034231 2.737523 2.548058 11 12 13 14 15 11 H 0.000000 12 C 2.144349 0.000000 13 H 2.426621 1.076097 0.000000 14 C 3.329345 1.316453 2.073855 0.000000 15 H 4.218815 2.093922 2.421008 1.073993 0.000000 16 H 3.709475 2.090904 3.040667 1.072199 1.821778 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): 4.6731386 3.3380259 2.2151161 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 226.7137681224 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682959007 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007949295 -0.000711416 0.000307008 2 1 0.000724546 0.000114352 0.000018369 3 1 0.000971422 -0.000309479 0.000063696 4 6 0.002313397 -0.000487710 0.000231244 5 1 0.000144327 -0.000219377 0.000024342 6 6 -0.000553343 0.001301826 0.001094453 7 1 -0.000063031 0.000042297 0.000298523 8 1 -0.000172773 0.000267447 0.000078419 9 6 0.000553979 0.001301602 -0.001094304 10 1 0.000172889 0.000267351 -0.000078411 11 1 0.000063057 0.000042277 -0.000298488 12 6 -0.002313709 -0.000486878 -0.000231510 13 1 -0.000144483 -0.000219345 -0.000024399 14 6 -0.007949543 -0.000708433 -0.000306916 15 1 -0.000971573 -0.000309175 -0.000063701 16 1 -0.000724456 0.000114662 -0.000018326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949543 RMS 0.001761717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006527515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.65614 # 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 1.473030 1.182314 0.326079 2 1 0 1.008409 1.319726 1.282808 3 1 0 1.939012 2.049214 -0.103674 4 6 0 1.466578 0.017821 -0.287749 5 1 0 1.929067 -0.080337 -1.254485 6 6 0 0.746668 -1.198398 0.236556 7 1 0 1.224581 -2.105036 -0.118177 8 1 0 0.768864 -1.213106 1.320122 9 6 0 -0.747084 -1.198136 -0.236555 10 1 0 -0.769287 -1.212834 -1.320122 11 1 0 -1.225315 -2.104608 0.118176 12 6 0 -1.466567 0.018334 0.287752 13 1 0 -1.929076 -0.079659 1.254496 14 6 0 -1.472623 1.182825 -0.326083 15 1 0 -1.938298 2.049890 0.103670 16 1 0 -1.007968 1.320068 -1.282819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072420 0.000000 3 H 1.073938 1.822225 0.000000 4 C 1.316385 2.090818 2.093713 0.000000 5 H 2.073750 3.040664 2.420631 1.076155 0.000000 6 C 2.490664 2.739361 3.476266 1.507433 2.207109 7 H 3.326524 3.706545 4.215260 2.143325 2.426294 8 H 2.687380 2.544408 3.746889 2.141783 3.042670 9 C 3.303333 3.424887 4.216403 2.526158 3.073669 10 H 3.670790 4.043427 4.410849 2.753070 2.927110 11 H 4.257716 4.251111 5.226511 3.451922 3.991490 12 C 3.161890 2.968040 3.984427 2.989070 3.730759 13 H 3.745512 3.253905 4.619397 3.730748 4.602201 14 C 3.016983 2.960201 3.526947 3.161899 3.745531 15 H 3.526941 3.256776 3.882851 3.984431 4.619412 16 H 2.960215 3.263160 3.256797 2.968061 3.253938 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752690 0.000000 9 C 1.566885 2.173464 2.172917 0.000000 10 H 2.172918 2.493232 3.055618 1.083894 0.000000 11 H 2.173464 2.461270 2.493231 1.084541 1.752690 12 C 2.526156 3.451921 2.753068 1.507433 2.141783 13 H 3.073659 3.991483 2.927096 2.207109 3.042672 14 C 3.303337 4.257718 3.670796 2.490662 2.687374 15 H 4.216405 5.226512 4.410854 3.476265 3.746884 16 H 3.424896 4.251118 4.043440 2.739357 2.544396 11 12 13 14 15 11 H 0.000000 12 C 2.143325 0.000000 13 H 2.426298 1.076155 0.000000 14 C 3.326521 1.316385 2.073751 0.000000 15 H 4.215259 2.093713 2.420633 1.073938 0.000000 16 H 3.706539 2.090817 3.040664 1.072420 1.822226 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): 4.6937453 3.2743532 2.1924315 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 226.2193426310 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684130326 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006941639 -0.000691432 0.000173605 2 1 0.000666792 0.000094730 0.000017598 3 1 0.000822457 -0.000276909 0.000026872 4 6 0.002002931 -0.000449534 0.000253567 5 1 0.000095116 -0.000195213 0.000016818 6 6 -0.000508429 0.001211657 0.001128291 7 1 -0.000059614 0.000045349 0.000300463 8 1 -0.000172643 0.000259601 0.000072718 9 6 0.000508972 0.001211453 -0.001128185 10 1 0.000172749 0.000259517 -0.000072713 11 1 0.000059637 0.000045328 -0.000300439 12 6 -0.002003203 -0.000448831 -0.000253753 13 1 -0.000095245 -0.000195194 -0.000016857 14 6 -0.006941859 -0.000688876 -0.000173538 15 1 -0.000822581 -0.000276649 -0.000026877 16 1 -0.000666718 0.000095002 -0.000017567 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941859 RMS 0.001546849 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006989325 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.97048 # 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 1.500466 1.179719 0.326876 2 1 0 1.039678 1.324207 1.284653 3 1 0 1.978789 2.039147 -0.104196 4 6 0 1.474322 0.015530 -0.286885 5 1 0 1.933157 -0.089729 -1.254685 6 6 0 0.744498 -1.193416 0.241311 7 1 0 1.222328 -2.104027 -0.103577 8 1 0 0.760193 -1.200355 1.325124 9 6 0 -0.744912 -1.193156 -0.241310 10 1 0 -0.760610 -1.200087 -1.325123 11 1 0 -1.223061 -2.103600 0.103577 12 6 0 -1.474313 0.016046 0.286888 13 1 0 -1.933172 -0.089050 1.254694 14 6 0 -1.500060 1.180240 -0.326880 15 1 0 -1.978080 2.039836 0.104192 16 1 0 -1.039233 1.324562 -1.284663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.073886 1.822627 0.000000 4 C 1.316329 2.090761 2.093534 0.000000 5 H 2.073658 3.040683 2.420294 1.076218 0.000000 6 C 2.492104 2.741190 3.477401 1.507709 2.206590 7 H 3.323498 3.703152 4.211666 2.142342 2.426463 8 H 2.685006 2.540308 3.744637 2.141712 3.043805 9 C 3.315885 3.442447 4.229081 2.527449 3.068637 10 H 3.674921 4.052657 4.414477 2.747833 2.914488 11 H 4.271726 4.273733 5.239977 3.452398 3.982745 12 C 3.194533 3.004492 4.021169 3.003942 3.741455 13 H 3.776306 3.291813 4.656097 3.741446 4.609282 14 C 3.070921 3.011318 3.590223 3.194542 3.776324 15 H 3.590219 3.318505 3.962352 4.021174 4.656111 16 H 3.011330 3.305035 3.318523 3.004511 3.291842 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083948 1.752535 0.000000 9 C 1.565651 2.172255 2.172351 0.000000 10 H 2.172351 2.498265 3.055593 1.083948 0.000000 11 H 2.172255 2.454147 2.498264 1.084658 1.752535 12 C 2.527448 3.452397 2.747832 1.507709 2.141712 13 H 3.068629 3.982739 2.914477 2.206590 3.043807 14 C 3.315889 4.271729 3.674928 2.492103 2.685001 15 H 4.229084 5.239979 4.414482 3.477400 3.744633 16 H 3.442456 4.273739 4.052669 2.741188 2.540299 11 12 13 14 15 11 H 0.000000 12 C 2.142342 0.000000 13 H 2.426467 1.076218 0.000000 14 C 3.323496 1.316329 2.073658 0.000000 15 H 4.211664 2.093535 2.420295 1.073887 0.000000 16 H 3.703147 2.090761 3.040684 1.072631 1.822627 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): 4.7156628 3.2129473 2.1705082 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 225.7474802188 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685160325 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006054940 -0.000669335 0.000078312 2 1 0.000611877 0.000076582 0.000014822 3 1 0.000696498 -0.000247962 -0.000000077 4 6 0.001707044 -0.000402474 0.000267947 5 1 0.000052956 -0.000171166 0.000012588 6 6 -0.000472033 0.001114849 0.001130452 7 1 -0.000057235 0.000049591 0.000296418 8 1 -0.000168941 0.000248439 0.000063167 9 6 0.000472495 0.001114659 -0.001130380 10 1 0.000169037 0.000248363 -0.000063165 11 1 0.000057257 0.000049569 -0.000296401 12 6 -0.001707278 -0.000401891 -0.000268075 13 1 -0.000053062 -0.000171160 -0.000012614 14 6 -0.006055138 -0.000667144 -0.000078264 15 1 -0.000696599 -0.000247739 0.000000071 16 1 -0.000611817 0.000076821 -0.000014801 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055138 RMS 0.001356387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007812785 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.28483 # 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 1.527702 1.176928 0.327398 2 1 0 1.072150 1.328459 1.286813 3 1 0 2.017235 2.028854 -0.105859 4 6 0 1.481772 0.013149 -0.285870 5 1 0 1.935687 -0.099156 -1.255270 6 6 0 0.742193 -1.188198 0.246635 7 1 0 1.220064 -2.102921 -0.087496 8 1 0 0.750608 -1.186601 1.330601 9 6 0 -0.742606 -1.187939 -0.246634 10 1 0 -0.751020 -1.186337 -1.330600 11 1 0 -1.220796 -2.102495 0.087497 12 6 0 -1.481764 0.013666 0.285872 13 1 0 -1.935708 -0.098476 1.255277 14 6 0 -1.527297 1.177458 -0.327401 15 1 0 -2.016531 2.029556 0.105855 16 1 0 -1.071702 1.328826 -1.286822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.073840 1.822985 0.000000 4 C 1.316278 2.090733 2.093369 0.000000 5 H 2.073567 3.040718 2.419963 1.076284 0.000000 6 C 2.493465 2.743065 3.478420 1.507903 2.205937 7 H 3.320269 3.699321 4.208014 2.141400 2.427115 8 H 2.682641 2.535909 3.742581 2.141723 3.045271 9 C 3.328123 3.460788 4.240789 2.528242 3.062033 10 H 3.677846 4.061896 4.415958 2.741457 2.899316 11 H 4.285604 4.297372 5.252645 3.452423 3.972376 12 C 3.226729 3.041881 4.056775 3.018184 3.750576 13 H 3.805630 3.329316 4.690840 3.750568 4.614168 14 C 3.124384 3.063595 3.652077 3.226738 3.805646 15 H 3.652074 3.380259 4.039318 4.056781 4.690853 16 H 3.063605 3.349582 3.380273 3.041898 3.329342 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 1.564590 2.171311 2.171948 0.000000 10 H 2.171948 2.504118 3.055630 1.084000 0.000000 11 H 2.171311 2.447125 2.504117 1.084768 1.752436 12 C 2.528241 3.452422 2.741456 1.507903 2.141723 13 H 3.062027 3.972371 2.899307 2.205937 3.045273 14 C 3.328128 4.285608 3.677852 2.493464 2.682637 15 H 4.240793 5.252647 4.415963 3.478420 3.742578 16 H 3.460797 4.297379 4.061907 2.743064 2.535902 11 12 13 14 15 11 H 0.000000 12 C 2.141400 0.000000 13 H 2.427117 1.076284 0.000000 14 C 3.320267 1.316278 2.073567 0.000000 15 H 4.208013 2.093369 2.419964 1.073840 0.000000 16 H 3.699317 2.090733 3.040718 1.072831 1.822985 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): 4.7388291 3.1538539 2.1493777 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 225.2990011031 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686065436 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005274518 -0.000646516 0.000015667 2 1 0.000559205 0.000059523 0.000010330 3 1 0.000590045 -0.000222503 -0.000017942 4 6 0.001439280 -0.000348225 0.000274563 5 1 0.000018951 -0.000147379 0.000011463 6 6 -0.000437721 0.001015558 0.001099729 7 1 -0.000055838 0.000054471 0.000285812 8 1 -0.000161222 0.000233826 0.000050502 9 6 0.000438114 0.001015379 -0.001099681 10 1 0.000161309 0.000233757 -0.000050501 11 1 0.000055859 0.000054449 -0.000285801 12 6 -0.001439477 -0.000347745 -0.000274650 13 1 -0.000019037 -0.000147383 -0.000011480 14 6 -0.005274700 -0.000644633 -0.000015632 15 1 -0.000590129 -0.000222312 0.000017938 16 1 -0.000559157 0.000059734 -0.000010317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274700 RMS 0.001187551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009082520 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.59919 # 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 1.554747 1.173926 0.327719 2 1 0 1.105721 1.332402 1.289294 3 1 0 2.054499 2.018338 -0.108469 4 6 0 1.488883 0.010722 -0.284715 5 1 0 1.936711 -0.108490 -1.256195 6 6 0 0.739758 -1.182772 0.252425 7 1 0 1.217765 -2.101671 -0.070193 8 1 0 0.740268 -1.171996 1.336418 9 6 0 -0.740168 -1.182514 -0.252423 10 1 0 -0.740675 -1.171737 -1.336416 11 1 0 -1.218496 -2.101245 0.070194 12 6 0 -1.488875 0.011242 0.284717 13 1 0 -1.936736 -0.107810 1.256202 14 6 0 -1.554343 1.174466 -0.327722 15 1 0 -2.053798 2.019053 0.108466 16 1 0 -1.105270 1.332781 -1.289302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073017 0.000000 3 H 1.073798 1.823302 0.000000 4 C 1.316228 2.090731 2.093204 0.000000 5 H 2.073469 3.040762 2.419617 1.076353 0.000000 6 C 2.494776 2.745019 3.479352 1.508024 2.205156 7 H 3.316840 3.695080 4.204290 2.140497 2.428220 8 H 2.680336 2.531361 3.740739 2.141802 3.046992 9 C 3.340062 3.479799 4.251627 2.528542 3.053975 10 H 3.679734 4.071147 4.415588 2.734083 2.881895 11 H 4.299296 4.321819 5.264540 3.451995 3.960519 12 C 3.258423 3.080027 4.091274 3.031715 3.758109 13 H 3.833456 3.366281 4.723641 3.758103 4.616896 14 C 3.177428 3.116989 3.712671 3.258431 3.833470 15 H 3.712669 3.442151 4.114021 4.091280 4.723653 16 H 3.116999 3.396709 3.442163 3.080042 3.366304 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 1.563666 2.170613 2.171685 0.000000 10 H 2.171685 2.510694 3.055688 1.084047 0.000000 11 H 2.170613 2.440303 2.510694 1.084872 1.752385 12 C 2.528541 3.451994 2.734082 1.508024 2.141802 13 H 3.053970 3.960515 2.881887 2.205155 3.046993 14 C 3.340066 4.299300 3.679740 2.494775 2.680333 15 H 4.251631 5.264542 4.415593 3.479352 3.740737 16 H 3.479807 4.321826 4.071157 2.745018 2.531355 11 12 13 14 15 11 H 0.000000 12 C 2.140497 0.000000 13 H 2.428222 1.076353 0.000000 14 C 3.316838 1.316228 2.073469 0.000000 15 H 4.204289 2.093204 2.419618 1.073798 0.000000 16 H 3.695076 2.090731 3.040762 1.073017 1.823302 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): 4.7632307 3.0969816 2.1290122 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 224.8732877238 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859523 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 3.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004586454 -0.000623591 -0.000019260 2 1 0.000508245 0.000043341 0.000004721 3 1 0.000499924 -0.000200149 -0.000027761 4 6 0.001206572 -0.000288394 0.000273496 5 1 -0.000006597 -0.000124003 0.000012817 6 6 -0.000401288 0.000916643 0.001037245 7 1 -0.000055062 0.000059232 0.000268559 8 1 -0.000149478 0.000215869 0.000035933 9 6 0.000401624 0.000916477 -0.001037214 10 1 0.000149556 0.000215808 -0.000035933 11 1 0.000055084 0.000059209 -0.000268552 12 6 -0.001206733 -0.000288002 -0.000273556 13 1 0.000006528 -0.000124014 -0.000012827 14 6 -0.004586625 -0.000621971 0.000019286 15 1 -0.000499996 -0.000199985 0.000027758 16 1 -0.000508208 0.000043528 -0.000004713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586625 RMS 0.001037445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010822633 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91355 # 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 1.581636 1.170694 0.327935 2 1 0 1.140276 1.335930 1.292109 3 1 0 2.090765 2.007597 -0.111772 4 6 0 1.495658 0.008306 -0.283442 5 1 0 1.936370 -0.117585 -1.257409 6 6 0 0.737215 -1.177162 0.258539 7 1 0 1.215397 -2.100227 -0.052024 8 1 0 0.729399 -1.156742 1.342407 9 6 0 -0.737623 -1.176904 -0.258537 10 1 0 -0.729801 -1.156487 -1.342405 11 1 0 -1.216127 -2.099802 0.052026 12 6 0 -1.495652 0.008828 0.283444 13 1 0 -1.936400 -0.116906 1.257415 14 6 0 -1.581233 1.171243 -0.327939 15 1 0 -2.090069 2.008324 0.111769 16 1 0 -1.139823 1.336322 -1.292116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.073761 1.823581 0.000000 4 C 1.316176 2.090752 2.093033 0.000000 5 H 2.073358 3.040808 2.419240 1.076423 0.000000 6 C 2.496055 2.747064 3.480218 1.508082 2.204262 7 H 3.313219 3.690462 4.200482 2.139628 2.429737 8 H 2.678137 2.526809 3.739116 2.141932 3.048879 9 C 3.351735 3.499336 4.261733 2.528416 3.044690 10 H 3.680835 4.080441 4.413782 2.725951 2.862692 11 H 4.312742 4.346803 5.275708 3.451150 3.947409 12 C 3.289622 3.118769 4.124762 3.044551 3.764170 13 H 3.859847 3.402627 4.754602 3.764165 4.617649 14 C 3.230156 3.171480 3.772239 3.289629 3.859860 15 H 3.772237 3.504347 4.186806 4.124767 4.754613 16 H 3.171488 3.446313 3.504357 3.118783 3.402648 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 1.562855 2.170129 2.171539 0.000000 10 H 2.171539 2.517840 3.055728 1.084088 0.000000 11 H 2.170129 2.433749 2.517840 1.084968 1.752368 12 C 2.528416 3.451150 2.725951 1.508082 2.141932 13 H 3.044686 3.947406 2.862685 2.204262 3.048880 14 C 3.351740 4.312746 3.680840 2.496055 2.678134 15 H 4.261737 5.275710 4.413787 3.480218 3.739115 16 H 3.499344 4.346810 4.080450 2.747063 2.526805 11 12 13 14 15 11 H 0.000000 12 C 2.139628 0.000000 13 H 2.429739 1.076423 0.000000 14 C 3.313217 1.316176 2.073358 0.000000 15 H 4.200481 2.093033 2.419240 1.073761 0.000000 16 H 3.690459 2.090752 3.040808 1.073188 1.823581 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): 4.7889008 3.0421178 2.1093289 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 224.4683201584 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687554044 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 3.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003977675 -0.000600723 -0.000031180 2 1 0.000458592 0.000027953 -0.000001224 3 1 0.000423383 -0.000180333 -0.000030816 4 6 0.001010114 -0.000224579 0.000264983 5 1 -0.000024109 -0.000101181 0.000015735 6 6 -0.000360598 0.000819914 0.000946602 7 1 -0.000054312 0.000063056 0.000245163 8 1 -0.000134131 0.000195003 0.000020974 9 6 0.000360886 0.000819763 -0.000946582 10 1 0.000134200 0.000194950 -0.000020975 11 1 0.000054335 0.000063033 -0.000245158 12 6 -0.001010241 -0.000224259 -0.000265024 13 1 0.000024054 -0.000101196 -0.000015740 14 6 -0.003977839 -0.000599328 0.000031200 15 1 -0.000423446 -0.000180192 0.000030814 16 1 -0.000458564 0.000028119 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977839 RMS 0.000903264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012987046 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.22792 # 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 1.608426 1.167201 0.328163 2 1 0 1.175713 1.338910 1.295294 3 1 0 2.126252 1.996626 -0.115458 4 6 0 1.502137 0.005962 -0.282083 5 1 0 1.934862 -0.126272 -1.258864 6 6 0 0.734607 -1.171388 0.264808 7 1 0 1.212926 -2.098541 -0.033426 8 1 0 0.718286 -1.141078 1.348385 9 6 0 -0.735014 -1.171131 -0.264807 10 1 0 -0.718682 -1.140828 -1.348383 11 1 0 -1.213656 -2.098117 0.033428 12 6 0 -1.502132 0.006486 0.282084 13 1 0 -1.934897 -0.125594 1.258869 14 6 0 -1.608023 1.167759 -0.328166 15 1 0 -2.125559 1.997366 0.115455 16 1 0 -1.175257 1.339314 -1.295301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823825 0.000000 4 C 1.316121 2.090794 2.092852 0.000000 5 H 2.073232 3.040854 2.418823 1.076494 0.000000 6 C 2.497312 2.749194 3.481033 1.508092 2.203283 7 H 3.309417 3.685506 4.196581 2.138786 2.431612 8 H 2.676071 2.522380 3.737699 2.142089 3.050842 9 C 3.363201 3.519246 4.271280 2.527981 3.034488 10 H 3.681472 4.089848 4.411051 2.717380 2.842294 11 H 4.325889 4.372019 5.286216 3.449960 3.933365 12 C 3.320384 3.157974 4.157387 3.056781 3.768962 13 H 3.884928 3.438312 4.783881 3.768957 4.616711 14 C 3.282730 3.227089 3.831067 3.320390 3.884940 15 H 3.831066 3.567070 4.258077 4.157392 4.783891 16 H 3.227096 3.498320 3.567079 3.157986 3.438330 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 1.562139 2.169814 2.171490 0.000000 10 H 2.171490 2.525358 3.055721 1.084123 0.000000 11 H 2.169814 2.427503 2.525358 1.085056 1.752371 12 C 2.527981 3.449960 2.717380 1.508092 2.142089 13 H 3.034484 3.933362 2.842288 2.203283 3.050843 14 C 3.363205 4.325893 3.681477 2.497312 2.676069 15 H 4.271283 5.286218 4.411055 3.481033 3.737698 16 H 3.519254 4.372024 4.089856 2.749194 2.522376 11 12 13 14 15 11 H 0.000000 12 C 2.138786 0.000000 13 H 2.431613 1.076494 0.000000 14 C 3.309415 1.316121 2.073232 0.000000 15 H 4.196580 2.092852 2.418824 1.073727 0.000000 16 H 3.685503 2.090794 3.040854 1.073343 1.823825 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): 4.8159127 2.9889639 2.0902027 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 224.0809599266 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688158448 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003436294 -0.000577973 -0.000024767 2 1 0.000410233 0.000013307 -0.000006690 3 1 0.000357926 -0.000162385 -0.000028639 4 6 0.000846803 -0.000158269 0.000249642 5 1 -0.000034759 -0.000079031 0.000019197 6 6 -0.000315171 0.000726474 0.000833830 7 1 -0.000052942 0.000065178 0.000216720 8 1 -0.000116018 0.000171942 0.000007170 9 6 0.000315420 0.000726340 -0.000833817 10 1 0.000116078 0.000171896 -0.000007171 11 1 0.000052966 0.000065156 -0.000216716 12 6 -0.000846897 -0.000158006 -0.000249671 13 1 0.000034716 -0.000079049 -0.000019199 14 6 -0.003436454 -0.000576772 0.000024782 15 1 -0.000357981 -0.000162264 0.000028638 16 1 -0.000410213 0.000013455 0.000006692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436454 RMS 0.000782576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015500623 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.54230 # 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 1.635190 1.163412 0.328542 2 1 0 1.211963 1.341166 1.298927 3 1 0 2.161172 1.985429 -0.119180 4 6 0 1.508373 0.003762 -0.280682 5 1 0 1.932383 -0.134349 -1.260544 6 6 0 0.731993 -1.165469 0.271045 7 1 0 1.210332 -2.096573 -0.014888 8 1 0 0.707250 -1.125270 1.354168 9 6 0 -0.732397 -1.165213 -0.271043 10 1 0 -0.707641 -1.125024 -1.354166 11 1 0 -1.211061 -2.096151 0.014891 12 6 0 -1.508369 0.004289 0.280684 13 1 0 -1.932421 -0.133672 1.260548 14 6 0 -1.634789 1.163979 -0.328545 15 1 0 -2.160484 1.986181 0.119177 16 1 0 -1.211505 1.341583 -1.298933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.073697 1.824035 0.000000 4 C 1.316064 2.090855 2.092662 0.000000 5 H 2.073090 3.040895 2.418371 1.076563 0.000000 6 C 2.498550 2.751387 3.481808 1.508068 2.202250 7 H 3.305442 3.680239 4.192579 2.137963 2.433791 8 H 2.674144 2.518153 3.736455 2.142253 3.052801 9 C 3.374532 3.539390 4.280462 2.527379 3.023714 10 H 3.682024 4.099497 4.407970 2.708734 2.821334 11 H 4.338695 4.397151 5.296152 3.448524 3.918755 12 C 3.350794 3.197541 4.189312 3.068527 3.772715 13 H 3.908825 3.473294 4.811626 3.772710 4.614393 14 C 3.335345 3.283909 3.889464 3.350800 3.908835 15 H 3.889463 3.630600 4.328224 4.189317 4.811635 16 H 3.283915 3.552757 3.630607 3.197551 3.473310 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 1.561505 2.169618 2.171518 0.000000 10 H 2.171518 2.533020 3.055649 1.084151 0.000000 11 H 2.169618 2.421576 2.533020 1.085136 1.752380 12 C 2.527379 3.448524 2.708734 1.508068 2.142252 13 H 3.023711 3.918752 2.821329 2.202250 3.052801 14 C 3.374536 4.338697 3.682028 2.498550 2.674142 15 H 4.280465 5.296154 4.407973 3.481808 3.736454 16 H 3.539396 4.397156 4.099504 2.751387 2.518150 11 12 13 14 15 11 H 0.000000 12 C 2.137962 0.000000 13 H 2.433792 1.076563 0.000000 14 C 3.305441 1.316064 2.073090 0.000000 15 H 4.192578 2.092662 2.418371 1.073697 0.000000 16 H 3.680237 2.090854 3.040895 1.073483 1.824035 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): 4.8443645 2.9371878 2.0714909 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 223.7074755726 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680729 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002952058 -0.000555532 -0.000004713 2 1 0.000363538 -0.000000662 -0.000011117 3 1 0.000301437 -0.000145626 -0.000022890 4 6 0.000710658 -0.000090795 0.000228535 5 1 -0.000040263 -0.000057626 0.000022382 6 6 -0.000266028 0.000636935 0.000706726 7 1 -0.000050383 0.000065039 0.000184819 8 1 -0.000096285 0.000147623 -0.000004157 9 6 0.000266243 0.000636821 -0.000706716 10 1 0.000096336 0.000147585 0.000004156 11 1 0.000050406 0.000065018 -0.000184816 12 6 -0.000710722 -0.000090578 -0.000228555 13 1 0.000040230 -0.000057646 -0.000022383 14 6 -0.002952215 -0.000554502 0.000004723 15 1 -0.000301485 -0.000145523 0.000022889 16 1 -0.000363526 -0.000000532 0.000011117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952215 RMS 0.000673515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018302879 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.85667 # 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 1.662008 1.159279 0.329236 2 1 0 1.249016 1.342469 1.303152 3 1 0 2.195704 1.974023 -0.122567 4 6 0 1.514408 0.001795 -0.279298 5 1 0 1.929057 -0.141562 -1.262481 6 6 0 0.729443 -1.159428 0.277051 7 1 0 1.207619 -2.094289 0.003069 8 1 0 0.696637 -1.109601 1.359582 9 6 0 -0.729845 -1.159174 -0.277049 10 1 0 -0.697022 -1.109359 -1.359580 11 1 0 -1.208347 -2.093867 -0.003067 12 6 0 -1.514405 0.002323 0.279299 13 1 0 -1.929099 -0.140886 1.262485 14 6 0 -1.661607 1.159856 -0.329238 15 1 0 -2.195019 1.974787 0.122563 16 1 0 -1.248557 1.342899 -1.303158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824213 0.000000 4 C 1.316005 2.090930 2.092466 0.000000 5 H 2.072936 3.040934 2.417892 1.076631 0.000000 6 C 2.499761 2.753603 3.482547 1.508023 2.201201 7 H 3.301296 3.674675 4.188467 2.137152 2.436234 8 H 2.672334 2.514151 3.735332 2.142400 3.054697 9 C 3.385818 3.559655 4.289478 2.526762 3.012702 10 H 3.682912 4.109582 4.405146 2.700387 2.800420 11 H 4.351129 4.421906 5.305618 3.446955 3.903963 12 C 3.380923 3.237400 4.220664 3.079892 3.775609 13 H 3.931594 3.507480 4.837893 3.775605 4.610947 14 C 3.388216 3.342121 3.947712 3.380928 3.931603 15 H 3.947711 3.695266 4.397561 4.220668 4.837901 16 H 3.342127 3.609809 3.695273 3.237410 3.507493 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 1.560944 2.169487 2.171605 0.000000 10 H 2.171605 2.540582 3.055507 1.084174 0.000000 11 H 2.169487 2.415974 2.540582 1.085211 1.752381 12 C 2.526762 3.446955 2.700387 1.508023 2.142400 13 H 3.012699 3.903961 2.800416 2.201201 3.054698 14 C 3.385822 4.351132 3.682915 2.499761 2.672333 15 H 4.289481 5.305620 4.405149 3.482547 3.735331 16 H 3.559661 4.421910 4.109588 2.753603 2.514149 11 12 13 14 15 11 H 0.000000 12 C 2.137152 0.000000 13 H 2.436235 1.076631 0.000000 14 C 3.301295 1.316005 2.072936 0.000000 15 H 4.188466 2.092466 2.417892 1.073669 0.000000 16 H 3.674673 2.090930 3.040934 1.073608 1.824213 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): 4.8743565 2.8864859 2.0530629 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 223.3442272487 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689128039 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516772 -0.000533912 0.000024255 2 1 0.000319209 -0.000014056 -0.000014395 3 1 0.000252250 -0.000129440 -0.000015245 4 6 0.000594637 -0.000023236 0.000203219 5 1 -0.000042608 -0.000036967 0.000024941 6 6 -0.000215242 0.000551634 0.000573941 7 1 -0.000046263 0.000062366 0.000151339 8 1 -0.000076231 0.000123063 -0.000012104 9 6 0.000215427 0.000551542 -0.000573934 10 1 0.000076274 0.000123033 0.000012103 11 1 0.000046285 0.000062346 -0.000151336 12 6 -0.000594671 -0.000023057 -0.000203234 13 1 0.000042585 -0.000036987 -0.000024941 14 6 -0.002516928 -0.000533033 -0.000024247 15 1 -0.000252293 -0.000129353 0.000015244 16 1 -0.000319203 -0.000013942 0.000014393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516928 RMS 0.000574889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021412331 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.17104 # 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 1.688944 1.154748 0.330434 2 1 0 1.286937 1.342521 1.308192 3 1 0 2.229945 1.962455 -0.125233 4 6 0 1.520244 0.000165 -0.278002 5 1 0 1.924877 -0.147579 -1.264774 6 6 0 0.727035 -1.153299 0.282629 7 1 0 1.204824 -2.091664 0.019908 8 1 0 0.686799 -1.094373 1.364470 9 6 0 -0.727435 -1.153046 -0.282627 10 1 0 -0.687179 -1.094134 -1.364468 11 1 0 -1.205552 -2.091244 -0.019905 12 6 0 -1.520242 0.000695 0.278003 13 1 0 -1.924922 -0.146904 1.264777 14 6 0 -1.688545 1.155334 -0.330437 15 1 0 -2.229265 1.963230 0.125230 16 1 0 -1.286477 1.342964 -1.308198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073722 0.000000 3 H 1.073642 1.824361 0.000000 4 C 1.315948 2.091020 2.092271 0.000000 5 H 2.072778 3.040974 2.417408 1.076696 0.000000 6 C 2.500928 2.755792 3.483248 1.507968 2.200172 7 H 3.296967 3.668794 4.184235 2.136349 2.438925 8 H 2.670593 2.510335 3.734262 2.142512 3.056498 9 C 3.397152 3.579980 4.298513 2.526258 3.001722 10 H 3.684580 4.120381 4.403187 2.692697 2.780062 11 H 4.363177 4.446019 5.314717 3.445369 3.889360 12 C 3.410786 3.277506 4.251472 3.090906 3.777697 13 H 3.953141 3.540666 4.862556 3.777694 4.606472 14 C 3.441537 3.402005 4.006010 3.410791 3.953149 15 H 4.006009 3.761430 4.466239 4.251475 4.862563 16 H 3.402009 3.669872 3.761436 3.277514 3.540677 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084191 1.752366 0.000000 9 C 1.560447 2.169368 2.171734 0.000000 10 H 2.171734 2.547791 3.055310 1.084191 0.000000 11 H 2.169368 2.410705 2.547791 1.085281 1.752366 12 C 2.526258 3.445369 2.692697 1.507968 2.142512 13 H 3.001720 3.889358 2.780058 2.200172 3.056499 14 C 3.397155 4.363179 3.684583 2.500928 2.670592 15 H 4.298516 5.314718 4.403190 3.483248 3.734261 16 H 3.579984 4.446023 4.120386 2.755792 2.510333 11 12 13 14 15 11 H 0.000000 12 C 2.136349 0.000000 13 H 2.438926 1.076696 0.000000 14 C 3.296966 1.315948 2.072778 0.000000 15 H 4.184234 2.092271 2.417408 1.073642 0.000000 16 H 3.668792 2.091020 3.040974 1.073722 1.824361 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): 4.9059609 2.8366440 2.0348309 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 222.9883843710 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689507231 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124563 -0.000514013 0.000057501 2 1 0.000278173 -0.000027070 -0.000017124 3 1 0.000209207 -0.000113374 -0.000007234 4 6 0.000492409 0.000043747 0.000175806 5 1 -0.000043699 -0.000016991 0.000027176 6 6 -0.000165515 0.000470861 0.000443814 7 1 -0.000040468 0.000057153 0.000118161 8 1 -0.000057130 0.000099222 -0.000016255 9 6 0.000165672 0.000470789 -0.000443809 10 1 0.000057165 0.000099199 0.000016254 11 1 0.000040488 0.000057136 -0.000118159 12 6 -0.000492414 0.000043893 -0.000175817 13 1 0.000043685 -0.000017011 -0.000027175 14 6 -0.002124717 -0.000513269 -0.000057495 15 1 -0.000209245 -0.000113302 0.000007233 16 1 -0.000278173 -0.000026970 0.000017122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124717 RMS 0.000486178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025032223 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.48539 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716031 1.149755 0.332356 2 1 0 1.325874 1.340935 1.314361 3 1 0 2.263877 1.950813 -0.126795 4 6 0 1.525818 -0.000996 -0.276878 5 1 0 1.919646 -0.151969 -1.267594 6 6 0 0.724851 -1.147136 0.287582 7 1 0 1.202030 -2.088687 0.035072 8 1 0 0.678094 -1.079920 1.368693 9 6 0 -0.725249 -1.146883 -0.287580 10 1 0 -0.678468 -1.079685 -1.368691 11 1 0 -1.202756 -2.088268 -0.035069 12 6 0 -1.525816 -0.000464 0.276878 13 1 0 -1.919694 -0.151298 1.267597 14 6 0 -1.715633 1.150351 -0.332359 15 1 0 -2.263200 1.951600 0.126791 16 1 0 -1.325413 1.341392 -1.314366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824481 0.000000 4 C 1.315894 2.091123 2.092084 0.000000 5 H 2.072628 3.041023 2.416942 1.076760 0.000000 6 C 2.502029 2.757897 3.483905 1.507912 2.199197 7 H 3.292428 3.662543 4.179866 2.135557 2.441882 8 H 2.668849 2.506613 3.733166 2.142572 3.058194 9 C 3.408624 3.600356 4.307719 2.525960 2.990945 10 H 3.687491 4.132258 4.402683 2.685982 2.760630 11 H 4.374827 4.469269 5.323545 3.443877 3.875276 12 C 3.440299 3.317810 4.281613 3.101470 3.778831 13 H 3.973148 3.572486 4.885229 3.778828 4.600839 14 C 3.495449 3.463925 4.064418 3.440302 3.973154 15 H 4.064417 3.829450 4.534174 4.281616 4.885234 16 H 3.463929 3.733568 3.829455 3.317816 3.572496 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752331 0.000000 9 C 1.560001 2.169217 2.171887 0.000000 10 H 2.171888 2.554390 3.055083 1.084207 0.000000 11 H 2.169217 2.405809 2.554390 1.085348 1.752331 12 C 2.525960 3.443877 2.685982 1.507912 2.142572 13 H 2.990943 3.875275 2.760626 2.199196 3.058195 14 C 3.408626 4.374829 3.687494 2.502029 2.668849 15 H 4.307721 5.323547 4.402685 3.483905 3.733166 16 H 3.600360 4.469272 4.132262 2.757897 2.506611 11 12 13 14 15 11 H 0.000000 12 C 2.135557 0.000000 13 H 2.441883 1.076760 0.000000 14 C 3.292427 1.315894 2.072628 0.000000 15 H 4.179865 2.092084 2.416942 1.073615 0.000000 16 H 3.662542 2.091123 3.041023 1.073827 1.824481 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): 4.9391841 2.7875912 2.0167768 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 222.6385699588 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825285 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771871 -0.000497232 0.000090675 2 1 0.000241423 -0.000039999 -0.000020736 3 1 0.000171711 -0.000097109 -0.000000118 4 6 0.000399956 0.000109899 0.000148712 5 1 -0.000045079 0.000002483 0.000030250 6 6 -0.000119528 0.000395023 0.000323381 7 1 -0.000033168 0.000049651 0.000086931 8 1 -0.000040040 0.000076893 -0.000016711 9 6 0.000119660 0.000394970 -0.000323377 10 1 0.000040066 0.000076877 0.000016710 11 1 0.000033185 0.000049637 -0.000086930 12 6 -0.000399934 0.000110015 -0.000148720 13 1 0.000045073 0.000002463 -0.000030248 14 6 -0.001772025 -0.000496610 -0.000090671 15 1 -0.000171744 -0.000097050 0.000000118 16 1 -0.000241429 -0.000039912 0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772025 RMS 0.000407488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029762750 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.79969 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743243 1.144233 0.335239 2 1 0 1.366032 1.337238 1.322044 3 1 0 2.297327 1.939238 -0.126872 4 6 0 1.530981 -0.001525 -0.276015 5 1 0 1.912964 -0.154186 -1.271171 6 6 0 0.722976 -1.141018 0.291716 7 1 0 1.199364 -2.085356 0.047978 8 1 0 0.670875 -1.066628 1.372127 9 6 0 -0.723372 -1.140767 -0.291714 10 1 0 -0.671246 -1.066396 -1.372125 11 1 0 -1.200089 -2.084938 -0.047974 12 6 0 -1.530980 -0.000992 0.276016 13 1 0 -1.913013 -0.153517 1.271173 14 6 0 -1.742847 1.144839 -0.335242 15 1 0 -2.296653 1.940037 0.126868 16 1 0 -1.365572 1.337709 -1.322048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073929 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091241 2.091911 0.000000 5 H 2.072499 3.041093 2.416522 1.076825 0.000000 6 C 2.503041 2.759864 3.484505 1.507858 2.198300 7 H 3.287640 3.655841 4.175339 2.134782 2.445158 8 H 2.667024 2.502863 3.731966 2.142568 3.059797 9 C 3.420305 3.620819 4.317201 2.525911 2.980428 10 H 3.692117 4.145661 4.404193 2.680524 2.742346 11 H 4.386070 4.491461 5.332180 3.442580 3.862009 12 C 3.469234 3.358231 4.310771 3.111326 3.778626 13 H 3.991032 3.602371 4.905213 3.778623 4.593650 14 C 3.549981 3.528277 4.122801 3.469237 3.991038 15 H 4.122801 3.899625 4.600982 4.310773 4.905218 16 H 3.528280 3.801695 3.899629 3.358236 3.602379 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 1.559588 2.168999 2.172047 0.000000 10 H 2.172047 2.560108 3.054866 1.084222 0.000000 11 H 2.168999 2.401371 2.560108 1.085416 1.752278 12 C 2.525911 3.442580 2.680524 1.507858 2.142568 13 H 2.980426 3.862008 2.742343 2.198300 3.059798 14 C 3.420307 4.386071 3.692120 2.503041 2.667023 15 H 4.317203 5.332181 4.404195 3.484505 3.731966 16 H 3.620822 4.491464 4.145665 2.759865 2.502862 11 12 13 14 15 11 H 0.000000 12 C 2.134782 0.000000 13 H 2.445159 1.076825 0.000000 14 C 3.287639 1.315846 2.072499 0.000000 15 H 4.175338 2.091911 2.416522 1.073587 0.000000 16 H 3.655840 2.091241 3.041093 1.073929 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739213 2.7394439 1.9989716 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 222.2953255204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089579 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457209 -0.000485283 0.000120068 2 1 0.000209905 -0.000053270 -0.000027645 3 1 0.000139632 -0.000080542 0.000005301 4 6 0.000316442 0.000175230 0.000124327 5 1 -0.000047766 0.000021711 0.000036289 6 6 -0.000079504 0.000324794 0.000217649 7 1 -0.000024816 0.000040352 0.000058909 8 1 -0.000025664 0.000056683 -0.000014080 9 6 0.000079612 0.000324758 -0.000217645 10 1 0.000025683 0.000056673 0.000014080 11 1 0.000024830 0.000040341 -0.000058908 12 6 -0.000316393 0.000175319 -0.000124333 13 1 0.000047768 0.000021691 -0.000036285 14 6 -0.001457364 -0.000484769 -0.000120065 15 1 -0.000139659 -0.000080493 -0.000005302 16 1 -0.000209917 -0.000053194 0.000027640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457364 RMS 0.000339507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037000746 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 9.11395 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770463 1.138125 0.339317 2 1 0 1.407600 1.330898 1.331644 3 1 0 2.329949 1.927937 -0.125116 4 6 0 1.535508 -0.001233 -0.275504 5 1 0 1.904271 -0.153580 -1.275755 6 6 0 0.721495 -1.135066 0.294835 7 1 0 1.196997 -2.081689 0.058013 8 1 0 0.665495 -1.054951 1.374661 9 6 0 -0.721889 -1.134815 -0.294833 10 1 0 -0.665861 -1.054722 -1.374659 11 1 0 -1.197721 -2.081272 -0.058009 12 6 0 -1.535507 -0.000698 0.275504 13 1 0 -1.904321 -0.152914 1.275756 14 6 0 -1.770069 1.138740 -0.339319 15 1 0 -2.329280 1.928747 0.125112 16 1 0 -1.407141 1.331383 -1.331648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074032 0.000000 3 H 1.073557 1.824646 0.000000 4 C 1.315806 2.091376 2.091758 0.000000 5 H 2.072405 3.041197 2.416172 1.076893 0.000000 6 C 2.503939 2.761646 3.485035 1.507806 2.197504 7 H 3.282560 3.648594 4.170638 2.134038 2.448832 8 H 2.665047 2.498969 3.730598 2.142495 3.061329 9 C 3.432233 3.641413 4.327005 2.526108 2.970143 10 H 3.698914 4.161069 4.408230 2.676566 2.725329 11 H 4.396875 4.512398 5.340667 3.441570 3.849838 12 C 3.497204 3.398597 4.338419 3.120055 3.776486 13 H 4.005963 3.629551 4.921527 3.776485 4.584275 14 C 3.604985 3.595361 4.180773 3.497206 4.005967 15 H 4.180773 3.972079 4.665943 4.338421 4.921531 16 H 3.595364 3.875034 3.972082 3.398601 3.629557 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084241 1.752212 0.000000 9 C 1.559188 2.168686 2.172193 0.000000 10 H 2.172193 2.564654 3.054712 1.084241 0.000000 11 H 2.168686 2.397527 2.564654 1.085487 1.752212 12 C 2.526108 3.441570 2.676566 1.507806 2.142495 13 H 2.970141 3.849837 2.725327 2.197504 3.061330 14 C 3.432235 4.396876 3.698916 2.503939 2.665047 15 H 4.327006 5.340668 4.408231 3.485035 3.730597 16 H 3.641416 4.512400 4.161072 2.761646 2.498968 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.448833 1.076893 0.000000 14 C 3.282559 1.315806 2.072405 0.000000 15 H 4.170637 2.091758 2.416172 1.073557 0.000000 16 H 3.648593 2.091376 3.041197 1.074032 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099093 2.6925333 1.9815833 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9613186466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690308021 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180698 -0.000479592 0.000143021 2 1 0.000184449 -0.000067342 -0.000041065 3 1 0.000113012 -0.000063861 0.000008834 4 6 0.000243977 0.000239338 0.000104484 5 1 -0.000052324 0.000040923 0.000048267 6 6 -0.000046832 0.000261085 0.000129512 7 1 -0.000016217 0.000030126 0.000034978 8 1 -0.000014280 0.000039056 -0.000009567 9 6 0.000046919 0.000261062 -0.000129509 10 1 0.000014294 0.000039050 0.000009566 11 1 0.000016228 0.000030119 -0.000034978 12 6 -0.000243902 0.000239404 -0.000104488 13 1 0.000052333 0.000040901 -0.000048262 14 6 -0.001180855 -0.000479173 -0.000143019 15 1 -0.000113033 -0.000063822 -0.000008834 16 1 -0.000184467 -0.000067274 0.000041059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180855 RMS 0.000283393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049398212 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42812 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797457 1.131402 0.344768 2 1 0 1.450630 1.321409 1.343460 3 1 0 2.361241 1.917169 -0.121255 4 6 0 1.539125 0.000070 -0.275408 5 1 0 1.892978 -0.149494 -1.281528 6 6 0 0.720483 -1.129430 0.296768 7 1 0 1.195121 -2.077725 0.064589 8 1 0 0.662260 -1.045382 1.376203 9 6 0 -0.720875 -1.129180 -0.296765 10 1 0 -0.662623 -1.045154 -1.376201 11 1 0 -1.195844 -2.077309 -0.064585 12 6 0 -1.539125 0.000607 0.275409 13 1 0 -1.893027 -0.148832 1.281530 14 6 0 -1.797065 1.132026 -0.344771 15 1 0 -2.360576 1.917989 0.121252 16 1 0 -1.450174 1.321909 -1.343464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074140 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315775 2.091531 2.091627 0.000000 5 H 2.072356 3.041347 2.415906 1.076967 0.000000 6 C 2.504703 2.763203 3.485484 1.507757 2.196824 7 H 3.277164 3.640729 4.165759 2.133347 2.452980 8 H 2.662877 2.494854 3.729025 2.142355 3.062812 9 C 3.444385 3.662125 4.337106 2.526512 2.960028 10 H 3.708251 4.178877 4.415201 2.674310 2.709661 11 H 4.407181 4.531854 5.349011 3.440931 3.839041 12 C 3.523675 3.438588 4.363875 3.127143 3.771725 13 H 4.016988 3.653148 4.933048 3.771724 4.571991 14 C 3.660062 3.665176 4.237678 3.523677 4.016991 15 H 4.237678 4.046603 4.728040 4.363877 4.933051 16 H 3.665178 3.954014 4.046605 3.438591 3.653153 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 1.558780 2.168261 2.172305 0.000000 10 H 2.172305 2.567741 3.054676 1.084267 0.000000 11 H 2.168261 2.394452 2.567741 1.085565 1.752143 12 C 2.526512 3.440931 2.674310 1.507757 2.142355 13 H 2.960027 3.839040 2.709660 2.196824 3.062812 14 C 3.444387 4.407182 3.708252 2.504703 2.662877 15 H 4.337106 5.349012 4.415202 3.485484 3.729024 16 H 3.662127 4.531855 4.178879 2.763203 2.494854 11 12 13 14 15 11 H 0.000000 12 C 2.133347 0.000000 13 H 2.452980 1.076967 0.000000 14 C 3.277163 1.315775 2.072356 0.000000 15 H 4.165759 2.091627 2.415906 1.073527 0.000000 16 H 3.640728 2.091531 3.041347 1.074140 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0467036 2.6473960 1.9648630 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6411310504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488953 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000943458 -0.000480230 0.000158334 2 1 0.000165534 -0.000082335 -0.000064203 3 1 0.000091699 -0.000047759 0.000011054 4 6 0.000186032 0.000300519 0.000089939 5 1 -0.000058875 0.000059992 0.000069281 6 6 -0.000021937 0.000204774 0.000060076 7 1 -0.000008538 0.000020430 0.000015766 8 1 -0.000005715 0.000024390 -0.000005106 9 6 0.000022006 0.000204762 -0.000060074 10 1 0.000005724 0.000024388 0.000005106 11 1 0.000008545 0.000020426 -0.000015766 12 6 -0.000185933 0.000300568 -0.000089941 13 1 0.000058892 0.000059968 -0.000069276 14 6 -0.000943618 -0.000479894 -0.000158333 15 1 -0.000091715 -0.000047727 -0.000011054 16 1 -0.000165558 -0.000082274 0.000064197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943618 RMS 0.000240415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070736844 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.74221 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823890 1.124087 0.351637 2 1 0 1.494922 1.308457 1.357526 3 1 0 2.390647 1.907195 -0.115190 4 6 0 1.541594 0.002522 -0.275744 5 1 0 1.878684 -0.141457 -1.288500 6 6 0 0.719984 -1.124266 0.297409 7 1 0 1.193899 -2.073527 0.067297 8 1 0 0.661348 -1.038340 1.376712 9 6 0 -0.720374 -1.124016 -0.297407 10 1 0 -0.661709 -1.038113 -1.376710 11 1 0 -1.194620 -2.073111 -0.067293 12 6 0 -1.541593 0.003059 0.275744 13 1 0 -1.878732 -0.140800 1.288501 14 6 0 -1.823500 1.124720 -0.351640 15 1 0 -2.389985 1.908026 0.115186 16 1 0 -1.494469 1.308973 -1.357530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.073499 1.824748 0.000000 4 C 1.315753 2.091702 2.091518 0.000000 5 H 2.072354 3.041542 2.415727 1.077049 0.000000 6 C 2.505323 2.764510 3.485844 1.507713 2.196271 7 H 3.271464 3.632233 4.160728 2.132732 2.457643 8 H 2.660521 2.490516 3.727254 2.142157 3.064255 9 C 3.456661 3.682834 4.347402 2.527065 2.950050 10 H 3.720281 4.199225 4.425285 2.673872 2.695435 11 H 4.416897 4.549587 5.357170 3.440722 3.829861 12 C 3.548089 3.477749 4.386465 3.132121 3.763780 13 H 4.023315 3.672417 4.938849 3.763779 4.556216 14 C 3.714573 3.737236 4.292693 3.548091 4.023317 15 H 4.292693 4.122547 4.786180 4.386466 4.938851 16 H 3.737237 4.038315 4.122549 3.477751 3.672421 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 1.558345 2.167723 2.172366 0.000000 10 H 2.172366 2.569147 3.054802 1.084304 0.000000 11 H 2.167723 2.392307 2.569147 1.085653 1.752082 12 C 2.527065 3.440723 2.673872 1.507713 2.142157 13 H 2.950049 3.829860 2.695434 2.196271 3.064255 14 C 3.456662 4.416898 3.720282 2.505323 2.660521 15 H 4.347402 5.357171 4.425286 3.485844 3.727254 16 H 3.682835 4.549588 4.199227 2.764510 2.490515 11 12 13 14 15 11 H 0.000000 12 C 2.132732 0.000000 13 H 2.457643 1.077049 0.000000 14 C 3.271463 1.315753 2.072354 0.000000 15 H 4.160727 2.091518 2.415727 1.073499 0.000000 16 H 3.632233 2.091702 3.041542 1.074256 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837467 2.6046656 1.9490871 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3402472360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640725 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746697 -0.000484700 0.000166364 2 1 0.000152806 -0.000097480 -0.000098069 3 1 0.000074960 -0.000033469 0.000013080 4 6 0.000144894 0.000354828 0.000080234 5 1 -0.000066937 0.000078002 0.000100513 6 6 -0.000004205 0.000156439 0.000009031 7 1 -0.000003154 0.000013247 0.000001664 8 1 0.000000571 0.000012958 -0.000003077 9 6 0.000004257 0.000156434 -0.000009030 10 1 -0.000000567 0.000012957 0.000003077 11 1 0.000003159 0.000013245 -0.000001664 12 6 -0.000144773 0.000354864 -0.000080235 13 1 0.000066960 0.000077975 -0.000100507 14 6 -0.000746862 -0.000484433 -0.000166363 15 1 -0.000074971 -0.000033444 -0.000013080 16 1 -0.000152836 -0.000097424 0.000098063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746862 RMS 0.000210997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103776369 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.05626 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849435 1.116260 0.359776 2 1 0 1.540040 1.292068 1.373504 3 1 0 2.417760 1.898189 -0.107064 4 6 0 1.542800 0.006143 -0.276447 5 1 0 1.861362 -0.129387 -1.296430 6 6 0 0.719988 -1.119678 0.296783 7 1 0 1.193402 -2.069164 0.066103 8 1 0 0.662704 -1.034003 1.376229 9 6 0 -0.720377 -1.119428 -0.296781 10 1 0 -0.663063 -1.033775 -1.376227 11 1 0 -1.194121 -2.068749 -0.066099 12 6 0 -1.542798 0.006681 0.276447 13 1 0 -1.861406 -0.128737 1.296430 14 6 0 -1.849047 1.116902 -0.359778 15 1 0 -2.417100 1.899029 0.107060 16 1 0 -1.539592 1.292600 -1.373507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091876 2.091430 0.000000 5 H 2.072389 3.041763 2.415623 1.077132 0.000000 6 C 2.505800 2.765561 3.486121 1.507676 2.195845 7 H 3.265509 3.623167 4.155591 2.132211 2.462804 8 H 2.658033 2.486027 3.725336 2.141918 3.065651 9 C 3.468905 3.703329 4.357741 2.527706 2.940214 10 H 3.734836 4.221875 4.438317 2.675216 2.682724 11 H 4.425933 4.565433 5.365069 3.440954 3.822410 12 C 3.570063 3.515628 4.405780 3.134742 3.752434 13 H 4.024633 3.687066 4.938571 3.752433 4.536730 14 C 3.767828 3.810624 4.345102 3.570064 4.024635 15 H 4.345102 4.198957 4.839599 4.405781 4.938572 16 H 3.810625 4.126766 4.198958 3.515630 3.687069 6 7 8 9 10 6 C 0.000000 7 H 1.085753 0.000000 8 H 1.084355 1.752036 0.000000 9 C 1.557874 2.167080 2.172366 0.000000 10 H 2.172366 2.568815 3.055106 1.084355 0.000000 11 H 2.167080 2.391181 2.568815 1.085753 1.752036 12 C 2.527706 3.440954 2.675216 1.507676 2.141918 13 H 2.940213 3.822410 2.682723 2.195845 3.065651 14 C 3.468905 4.425934 3.734837 2.505800 2.658033 15 H 4.357742 5.365069 4.438318 3.486121 3.725336 16 H 3.703330 4.565434 4.221876 2.765561 2.486027 11 12 13 14 15 11 H 0.000000 12 C 2.132211 0.000000 13 H 2.462804 1.077132 0.000000 14 C 3.265509 1.315737 2.072389 0.000000 15 H 4.155590 2.091430 2.415623 1.073474 0.000000 16 H 3.623166 2.091876 3.041763 1.074373 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205696 2.5648423 1.9344544 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0631685146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770939 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590242 -0.000488617 0.000168458 2 1 0.000144632 -0.000110966 -0.000139501 3 1 0.000061676 -0.000022321 0.000015901 4 6 0.000119691 0.000397294 0.000074198 5 1 -0.000075144 0.000093234 0.000139225 6 6 0.000007774 0.000116327 -0.000025375 7 1 -0.000000954 0.000010141 -0.000007411 8 1 0.000005242 0.000004764 -0.000005094 9 6 -0.000007735 0.000116328 0.000025375 10 1 -0.000005240 0.000004766 0.000005095 11 1 0.000000957 0.000010141 0.000007411 12 6 -0.000119554 0.000397324 -0.000074199 13 1 0.000075174 0.000093205 -0.000139219 14 6 -0.000590410 -0.000488405 -0.000168457 15 1 -0.000061683 -0.000022300 -0.000015901 16 1 -0.000144668 -0.000110913 0.000139495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590410 RMS 0.000193500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146975819 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.37033 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873911 1.108023 0.368880 2 1 0 1.585498 1.272611 1.390763 3 1 0 2.442500 1.890159 -0.097243 4 6 0 1.542802 0.010830 -0.277387 5 1 0 1.841363 -0.113643 -1.304883 6 6 0 0.720426 -1.115672 0.295055 7 1 0 1.193583 -2.064689 0.061420 8 1 0 0.666018 -1.032208 1.374883 9 6 0 -0.720813 -1.115422 -0.295053 10 1 0 -0.666377 -1.031979 -1.374881 11 1 0 -1.194301 -2.064274 -0.061416 12 6 0 -1.542798 0.011367 0.277387 13 1 0 -1.841402 -0.113000 1.304884 14 6 0 -1.873527 1.108673 -0.368882 15 1 0 -2.441843 1.891008 0.097239 16 1 0 -1.585057 1.273158 -1.390766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092041 2.091360 0.000000 5 H 2.072441 3.041986 2.415571 1.077210 0.000000 6 C 2.506153 2.766373 3.486325 1.507647 2.195533 7 H 3.259368 3.613629 4.150396 2.131788 2.468396 8 H 2.655492 2.481509 3.723342 2.141653 3.066977 9 C 3.480964 3.723406 4.367975 2.528381 2.930540 10 H 3.751450 4.246276 4.453804 2.678137 2.671516 11 H 4.434247 4.579400 5.372629 3.441574 3.816599 12 C 3.589558 3.551982 4.421856 3.135077 3.737881 13 H 4.021262 3.697422 4.932588 3.737880 4.513717 14 C 3.819370 3.884338 4.394610 3.589559 4.021264 15 H 4.394610 4.274938 4.888214 4.421857 4.932589 16 H 3.884338 4.217739 4.274939 3.551984 3.697424 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 1.084415 1.752007 0.000000 9 C 1.557369 2.166355 2.172306 0.000000 10 H 2.172306 2.566885 3.055565 1.084415 0.000000 11 H 2.166355 2.391042 2.566885 1.085862 1.752007 12 C 2.528381 3.441574 2.678137 1.507647 2.141653 13 H 2.930540 3.816599 2.671516 2.195533 3.066977 14 C 3.480965 4.434247 3.751450 2.506153 2.655492 15 H 4.367975 5.372630 4.453804 3.486325 3.723342 16 H 3.723406 4.579400 4.246277 2.766373 2.481509 11 12 13 14 15 11 H 0.000000 12 C 2.131788 0.000000 13 H 2.468397 1.077210 0.000000 14 C 3.259367 1.315723 2.072441 0.000000 15 H 4.150396 2.091360 2.415571 1.073453 0.000000 16 H 3.613629 2.092041 3.041986 1.074485 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570237 2.5280656 1.9209949 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8115588572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885720 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-04 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470968 -0.000488523 0.000165979 2 1 0.000138540 -0.000120837 -0.000182097 3 1 0.000050940 -0.000014897 0.000019640 4 6 0.000106760 0.000425097 0.000070871 5 1 -0.000081618 0.000104063 0.000179461 6 6 0.000015597 0.000084478 -0.000046267 7 1 -0.000001641 0.000011067 -0.000012243 8 1 0.000008751 -0.000000568 -0.000010738 9 6 -0.000015568 0.000084482 0.000046268 10 1 -0.000008751 -0.000000565 0.000010739 11 1 0.000001645 0.000011066 0.000012243 12 6 -0.000106613 0.000425126 -0.000070872 13 1 0.000081652 0.000104032 -0.000179456 14 6 -0.000471137 -0.000488354 -0.000165978 15 1 -0.000050944 -0.000014879 -0.000019640 16 1 -0.000138579 -0.000120787 0.000182092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488523 RMS 0.000184275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194161783 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68449 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897343 1.099463 0.378594 2 1 0 1.630949 1.250629 1.408599 3 1 0 2.465125 1.882960 -0.086186 4 6 0 1.541790 0.016398 -0.278402 5 1 0 1.819248 -0.094854 -1.313371 6 6 0 0.721190 -1.112169 0.292473 7 1 0 1.194309 -2.060117 0.053947 8 1 0 0.670837 -1.032535 1.372853 9 6 0 -0.721576 -1.111919 -0.292471 10 1 0 -0.671196 -1.032305 -1.372850 11 1 0 -1.195025 -2.059702 -0.053943 12 6 0 -1.541784 0.016935 0.278403 13 1 0 -1.819280 -0.094219 1.313372 14 6 0 -1.896961 1.100122 -0.378596 15 1 0 -2.464471 1.883817 0.086182 16 1 0 -1.630515 1.251193 -1.408602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092188 2.091303 0.000000 5 H 2.072496 3.042188 2.415552 1.077275 0.000000 6 C 2.506405 2.766986 3.486472 1.507629 2.195313 7 H 3.253091 3.603717 4.145174 2.131458 2.474342 8 H 2.652976 2.477081 3.721340 2.141369 3.068207 9 C 3.492746 3.742947 4.378004 2.529056 2.921035 10 H 3.769533 4.271782 4.471105 2.682331 2.661702 11 H 4.441863 4.591672 5.379807 3.442488 3.812168 12 C 3.606868 3.586862 4.435120 3.133441 3.720588 13 H 4.013972 3.704290 4.921801 3.720587 4.487612 14 C 3.869119 3.957635 4.441411 3.606869 4.013973 15 H 4.441411 4.349963 4.932608 4.435121 4.921802 16 H 3.957635 4.309730 4.349964 3.586863 3.704291 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084480 1.751987 0.000000 9 C 1.556835 2.165572 2.172192 0.000000 10 H 2.172193 2.563642 3.056131 1.084480 0.000000 11 H 2.165572 2.391769 2.563642 1.085975 1.751987 12 C 2.529056 3.442488 2.682331 1.507629 2.141369 13 H 2.921035 3.812168 2.661702 2.195313 3.068207 14 C 3.492747 4.441864 3.769534 2.506405 2.652976 15 H 4.378004 5.379807 4.471105 3.486472 3.721340 16 H 3.742947 4.591672 4.271782 2.766986 2.477081 11 12 13 14 15 11 H 0.000000 12 C 2.131458 0.000000 13 H 2.474342 1.077275 0.000000 14 C 3.253090 1.315710 2.072496 0.000000 15 H 4.145174 2.091303 2.415552 1.073436 0.000000 16 H 3.603717 2.092188 3.042188 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933410 2.4940855 1.9085693 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5838786096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989421 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-04 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382542 -0.000483912 0.000159863 2 1 0.000132404 -0.000126206 -0.000220133 3 1 0.000042329 -0.000010700 0.000023637 4 6 0.000101834 0.000439459 0.000069839 5 1 -0.000084988 0.000109980 0.000215705 6 6 0.000020517 0.000060498 -0.000057425 7 1 -0.000003988 0.000014478 -0.000014091 8 1 0.000011278 -0.000003699 -0.000018004 9 6 -0.000020497 0.000060504 0.000057425 10 1 -0.000011279 -0.000003696 0.000018004 11 1 0.000003994 0.000014477 0.000014091 12 6 -0.000101681 0.000439488 -0.000069840 13 1 0.000085025 0.000109948 -0.000215701 14 6 -0.000382710 -0.000483775 -0.000159862 15 1 -0.000042332 -0.000010686 -0.000023637 16 1 -0.000132446 -0.000126158 0.000220129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483912 RMS 0.000179458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238716630 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 10.99874 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919893 1.090634 0.388609 2 1 0 1.676230 1.226657 1.426409 3 1 0 2.486070 1.876370 -0.074310 4 6 0 1.539998 0.022654 -0.279348 5 1 0 1.795587 -0.073682 -1.321471 6 6 0 0.722175 -1.109041 0.289293 7 1 0 1.195421 -2.055439 0.044430 8 1 0 0.676703 -1.034479 1.370315 9 6 0 -0.722560 -1.108791 -0.289290 10 1 0 -0.677063 -1.034246 -1.370313 11 1 0 -1.196135 -2.055024 -0.044425 12 6 0 -1.539990 0.023190 0.279348 13 1 0 -1.795612 -0.073055 1.321472 14 6 0 -1.919514 1.091300 -0.388611 15 1 0 -2.485418 1.877234 0.074306 16 1 0 -1.675804 1.227236 -1.426412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.073421 1.824864 0.000000 4 C 1.315700 2.092317 2.091257 0.000000 5 H 2.072548 3.042363 2.415550 1.077324 0.000000 6 C 2.506584 2.767443 3.486577 1.507621 2.195164 7 H 3.246705 3.593494 4.139928 2.131206 2.480574 8 H 2.650542 2.472839 3.719381 2.141074 3.069324 9 C 3.504223 3.761932 4.387791 2.529711 2.911686 10 H 3.788548 4.297828 4.489624 2.687489 2.653124 11 H 4.448855 4.602528 5.386593 3.443597 3.808801 12 C 3.622453 3.620518 4.446179 3.130250 3.701092 13 H 4.003671 3.708632 4.907267 3.701092 4.458908 14 C 3.917285 4.030135 4.486011 3.622453 4.003672 15 H 4.486011 4.423883 4.973709 4.446179 4.907267 16 H 4.030136 4.401672 4.423884 3.620518 3.708632 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084545 1.751971 0.000000 9 C 1.556283 2.164755 2.172038 0.000000 10 H 2.172038 2.559400 3.056751 1.084545 0.000000 11 H 2.164755 2.393206 2.559400 1.086089 1.751971 12 C 2.529711 3.443597 2.687489 1.507621 2.141074 13 H 2.911686 3.808801 2.653124 2.195164 3.069324 14 C 3.504223 4.448855 3.788549 2.506584 2.650542 15 H 4.387791 5.386593 4.489624 3.486577 3.719381 16 H 3.761932 4.602528 4.297828 2.767443 2.472839 11 12 13 14 15 11 H 0.000000 12 C 2.131206 0.000000 13 H 2.480574 1.077324 0.000000 14 C 3.246705 1.315700 2.072548 0.000000 15 H 4.139928 2.091257 2.415550 1.073421 0.000000 16 H 3.593494 2.092317 3.042363 1.074665 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299966 2.4624321 1.8969478 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3765950759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084840 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316991 -0.000476264 0.000150779 2 1 0.000125149 -0.000127429 -0.000251120 3 1 0.000035618 -0.000008691 0.000027165 4 6 0.000101707 0.000444096 0.000070877 5 1 -0.000084947 0.000111604 0.000245428 6 6 0.000023381 0.000043292 -0.000062251 7 1 -0.000006761 0.000018626 -0.000014157 8 1 0.000012907 -0.000005324 -0.000024947 9 6 -0.000023367 0.000043300 0.000062251 10 1 -0.000012908 -0.000005319 0.000024947 11 1 0.000006767 0.000018624 0.000014157 12 6 -0.000101552 0.000444127 -0.000070878 13 1 0.000084984 0.000111573 -0.000245424 14 6 -0.000317157 -0.000476151 -0.000150778 15 1 -0.000035621 -0.000008679 -0.000027165 16 1 -0.000125192 -0.000127384 0.000251117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476264 RMS 0.000176456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277346196 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.31305 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941769 1.081561 0.398694 2 1 0 1.721299 1.201119 1.443753 3 1 0 2.505786 1.870172 -0.061934 4 6 0 1.537644 0.029438 -0.280111 5 1 0 1.770855 -0.050680 -1.328870 6 6 0 0.723294 -1.106165 0.285723 7 1 0 1.196780 -2.050633 0.033497 8 1 0 0.683241 -1.037587 1.367418 9 6 0 -0.723678 -1.105914 -0.285721 10 1 0 -0.683602 -1.037352 -1.367416 11 1 0 -1.197493 -2.050217 -0.033492 12 6 0 -1.537634 0.029973 0.280111 13 1 0 -1.770872 -0.050061 1.328871 14 6 0 -1.941393 1.082234 -0.398696 15 1 0 -2.505136 1.871043 0.061930 16 1 0 -1.720881 1.201714 -1.443755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074732 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092432 2.091220 0.000000 5 H 2.072597 3.042515 2.415558 1.077359 0.000000 6 C 2.506708 2.767780 3.486650 1.507623 2.195073 7 H 3.240219 3.582993 4.134648 2.131017 2.487050 8 H 2.648227 2.468845 3.717497 2.140771 3.070320 9 C 3.515405 3.780395 4.397341 2.530342 2.902477 10 H 3.808084 4.323999 4.508899 2.693363 2.645631 11 H 4.455310 4.612243 5.393008 3.444816 3.806211 12 C 3.636776 3.653257 4.455623 3.125889 3.679867 13 H 3.991178 3.711322 4.889933 3.679867 4.428026 14 C 3.964187 4.101714 4.528980 3.636776 3.991178 15 H 4.528980 4.496775 5.012453 4.455623 4.889933 16 H 4.101715 4.492917 4.496775 3.653257 3.711322 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084607 1.751951 0.000000 9 C 1.555723 2.163921 2.171856 0.000000 10 H 2.171856 2.554434 3.057381 1.084607 0.000000 11 H 2.163921 2.395210 2.554434 1.086199 1.751951 12 C 2.530342 3.444816 2.693363 1.507623 2.140771 13 H 2.902477 3.806211 2.645631 2.195073 3.070320 14 C 3.515405 4.455310 3.808085 2.506708 2.648227 15 H 4.397341 5.393008 4.508900 3.486650 3.717497 16 H 3.780396 4.612243 4.323999 2.767780 2.468845 11 12 13 14 15 11 H 0.000000 12 C 2.131017 0.000000 13 H 2.487050 1.077359 0.000000 14 C 3.240219 1.315696 2.072597 0.000000 15 H 4.134648 2.091220 2.415558 1.073407 0.000000 16 H 3.582993 2.092432 3.042515 1.074732 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675251 2.4326079 1.8858948 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1857294182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173625 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266677 -0.000467086 0.000139270 2 1 0.000116526 -0.000125425 -0.000275290 3 1 0.000030495 -0.000007925 0.000029852 4 6 0.000104495 0.000442639 0.000073632 5 1 -0.000081936 0.000109979 0.000268711 6 6 0.000024773 0.000031286 -0.000063176 7 1 -0.000009254 0.000022437 -0.000013262 8 1 0.000013761 -0.000005985 -0.000030594 9 6 -0.000024763 0.000031294 0.000063176 10 1 -0.000013763 -0.000005980 0.000030594 11 1 0.000009262 0.000022434 0.000013262 12 6 -0.000104341 0.000442672 -0.000073633 13 1 0.000081974 0.000109949 -0.000268709 14 6 -0.000266839 -0.000466992 -0.000139269 15 1 -0.000030497 -0.000007914 -0.000029852 16 1 -0.000116569 -0.000125383 0.000275288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467086 RMS 0.000173979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310130343 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.62739 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963156 1.072252 0.408696 2 1 0 1.766166 1.174320 1.460335 3 1 0 2.524651 1.864185 -0.049277 4 6 0 1.534900 0.036630 -0.280612 5 1 0 1.745406 -0.026260 -1.335355 6 6 0 0.724484 -1.103437 0.281919 7 1 0 1.198285 -2.045676 0.021617 8 1 0 0.690177 -1.041511 1.364271 9 6 0 -0.724867 -1.103185 -0.281916 10 1 0 -0.690539 -1.041274 -1.364269 11 1 0 -1.198996 -2.045259 -0.021613 12 6 0 -1.534887 0.037164 0.280612 13 1 0 -1.745415 -0.025650 1.335355 14 6 0 -1.962783 1.072933 -0.408698 15 1 0 -2.524003 1.865062 0.049273 16 1 0 -1.765758 1.174931 -1.460338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092540 2.091191 0.000000 5 H 2.072645 3.042648 2.415574 1.077381 0.000000 6 C 2.506791 2.768022 3.486699 1.507636 2.195032 7 H 3.233626 3.572223 4.129320 2.130880 2.493743 8 H 2.646052 2.465135 3.715707 2.140464 3.071192 9 C 3.526321 3.798384 4.406674 2.530954 2.893398 10 H 3.827857 4.350017 4.528613 2.699771 2.639113 11 H 4.461306 4.621044 5.399080 3.446089 3.804179 12 C 3.650222 3.685353 4.463931 3.120668 3.657280 13 H 3.977133 3.713052 4.870539 3.657280 4.395284 14 C 4.010129 4.172365 4.570813 3.650222 3.977133 15 H 4.570813 4.568783 5.049616 4.463932 4.870539 16 H 4.172365 4.583102 4.568783 3.685353 3.713052 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 H 1.084665 1.751925 0.000000 9 C 1.555162 2.163084 2.171655 0.000000 10 H 2.171655 2.548952 3.057990 1.084665 0.000000 11 H 2.163084 2.397670 2.548952 1.086306 1.751925 12 C 2.530954 3.446089 2.699771 1.507636 2.140464 13 H 2.893398 3.804179 2.639113 2.195032 3.071192 14 C 3.526321 4.461306 3.827857 2.506791 2.646052 15 H 4.406674 5.399080 4.528613 3.486699 3.715707 16 H 3.798384 4.621044 4.350017 2.768022 2.465135 11 12 13 14 15 11 H 0.000000 12 C 2.130880 0.000000 13 H 2.493743 1.077381 0.000000 14 C 3.233626 1.315699 2.072645 0.000000 15 H 4.129320 2.091191 2.415574 1.073393 0.000000 16 H 3.572223 2.092540 3.042648 1.074788 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064083 2.4041964 1.8752143 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0078039140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000299 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256621 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225365 -0.000457019 0.000125713 2 1 0.000106625 -0.000121057 -0.000294011 3 1 0.000026544 -0.000007777 0.000031646 4 6 0.000109240 0.000437410 0.000077608 5 1 -0.000076610 0.000106008 0.000286762 6 6 0.000025105 0.000022884 -0.000061654 7 1 -0.000011246 0.000025515 -0.000011847 8 1 0.000013995 -0.000006036 -0.000034780 9 6 -0.000025097 0.000022893 0.000061653 10 1 -0.000013997 -0.000006031 0.000034780 11 1 0.000011255 0.000025511 0.000011847 12 6 -0.000109088 0.000437446 -0.000077609 13 1 0.000076647 0.000105980 -0.000286760 14 6 -0.000225524 -0.000456940 -0.000125712 15 1 -0.000026547 -0.000007768 -0.000031646 16 1 -0.000106667 -0.000121019 0.000294010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457019 RMS 0.000171468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338881683 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.94174 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984198 1.062711 0.418514 2 1 0 1.810850 1.146472 1.475965 3 1 0 2.542948 1.858276 -0.036480 4 6 0 1.531894 0.044146 -0.280798 5 1 0 1.719500 -0.000714 -1.340783 6 6 0 0.725703 -1.100780 0.277988 7 1 0 1.199863 -2.040548 0.009122 8 1 0 0.697321 -1.045998 1.360950 9 6 0 -0.726085 -1.100528 -0.277985 10 1 0 -0.697684 -1.045759 -1.360947 11 1 0 -1.200572 -2.040131 -0.009118 12 6 0 -1.531879 0.044679 0.280798 13 1 0 -1.719500 -0.000114 1.340783 14 6 0 -1.983829 1.063399 -0.418516 15 1 0 -2.542302 1.859159 0.036476 16 1 0 -1.810452 1.147098 -1.475967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074834 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092643 2.091169 0.000000 5 H 2.072695 3.042770 2.415599 1.077393 0.000000 6 C 2.506841 2.768182 3.486729 1.507661 2.195039 7 H 3.226918 3.561183 4.123928 2.130785 2.500637 8 H 2.644030 2.461727 3.714022 2.140155 3.071942 9 C 3.536997 3.815939 4.415815 2.531553 2.884444 10 H 3.847677 4.375693 4.548553 2.706591 2.633497 11 H 4.466907 4.629100 5.404837 3.447374 3.802548 12 C 3.663080 3.717016 4.471467 3.114819 3.633600 13 H 3.962014 3.714338 4.849632 3.633600 4.360908 14 C 4.055349 4.242116 4.611886 3.663080 3.962014 15 H 4.611886 4.640042 5.085774 4.471467 4.849632 16 H 4.242116 4.672016 4.640042 3.717016 3.714338 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 1.554604 2.162254 2.171444 0.000000 10 H 2.171444 2.543105 3.058556 1.084718 0.000000 11 H 2.162254 2.400504 2.543105 1.086407 1.751889 12 C 2.531553 3.447374 2.706591 1.507661 2.140155 13 H 2.884444 3.802548 2.633497 2.195039 3.071942 14 C 3.536997 4.466907 3.847677 2.506841 2.644030 15 H 4.415815 5.404837 4.548553 3.486729 3.714022 16 H 3.815939 4.629100 4.375693 2.768182 2.461727 11 12 13 14 15 11 H 0.000000 12 C 2.130785 0.000000 13 H 2.500637 1.077393 0.000000 14 C 3.226918 1.315709 2.072695 0.000000 15 H 4.123928 2.091169 2.415599 1.073380 0.000000 16 H 3.561183 2.092643 3.042770 1.074834 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470403 2.3768848 1.8647593 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8401071510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334084 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188373 -0.000445922 0.000110262 2 1 0.000095557 -0.000114900 -0.000308690 3 1 0.000023350 -0.000007894 0.000032626 4 6 0.000115525 0.000429462 0.000082278 5 1 -0.000069506 0.000100279 0.000300848 6 6 0.000024644 0.000016770 -0.000058415 7 1 -0.000012750 0.000027820 -0.000010098 8 1 0.000013744 -0.000005679 -0.000037692 9 6 -0.000024639 0.000016779 0.000058414 10 1 -0.000013746 -0.000005675 0.000037693 11 1 0.000012760 0.000027816 0.000010098 12 6 -0.000115375 0.000429501 -0.000082279 13 1 0.000069541 0.000100254 -0.000300847 14 6 -0.000188528 -0.000445856 -0.000110261 15 1 -0.000023353 -0.000007887 -0.000032626 16 1 -0.000095597 -0.000114866 0.000308689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445922 RMS 0.000168660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366140055 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.25610 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005001 1.052937 0.428081 2 1 0 1.855360 1.117723 1.490513 3 1 0 2.560889 1.852347 -0.023638 4 6 0 1.528723 0.051926 -0.280633 5 1 0 1.693332 0.025746 -1.345059 6 6 0 0.726923 -1.098137 0.274005 7 1 0 1.201465 -2.035233 -0.003754 8 1 0 0.704541 -1.050867 1.357510 9 6 0 -0.727305 -1.097885 -0.274002 10 1 0 -0.704906 -1.050625 -1.357508 11 1 0 -1.202172 -2.034816 0.003758 12 6 0 -1.528705 0.052458 0.280633 13 1 0 -1.693323 0.026337 1.345059 14 6 0 -2.004635 1.053633 -0.428083 15 1 0 -2.560245 1.853237 0.023634 16 1 0 -1.854972 1.118364 -1.490515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073367 1.824855 0.000000 4 C 1.315727 2.092743 2.091155 0.000000 5 H 2.072748 3.042883 2.415633 1.077397 0.000000 6 C 2.506859 2.768266 3.486744 1.507698 2.195091 7 H 3.220085 3.549866 4.118460 2.130726 2.507721 8 H 2.642163 2.458629 3.712445 2.139846 3.072569 9 C 3.547457 3.833092 4.424791 2.532148 2.875620 10 H 3.867415 4.400900 4.568575 2.713739 2.628740 11 H 4.472162 4.636534 5.410307 3.448646 3.801206 12 C 3.675565 3.748399 4.478500 3.108519 3.609032 13 H 3.946182 3.715566 4.827625 3.609032 4.325062 14 C 4.100025 4.310996 4.652476 3.675565 3.946182 15 H 4.652476 4.710657 5.121353 4.478500 4.827625 16 H 4.310996 4.759526 4.710657 3.748399 3.715566 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 1.554056 2.161437 2.171227 0.000000 10 H 2.171227 2.536997 3.059063 1.084767 0.000000 11 H 2.161437 2.403650 2.536997 1.086503 1.751842 12 C 2.532148 3.448646 2.713739 1.507698 2.139846 13 H 2.875620 3.801206 2.628740 2.195091 3.072569 14 C 3.547457 4.472162 3.867415 2.506859 2.642163 15 H 4.424791 5.410307 4.568575 3.486744 3.712445 16 H 3.833092 4.636534 4.400900 2.768266 2.458629 11 12 13 14 15 11 H 0.000000 12 C 2.130726 0.000000 13 H 2.507721 1.077397 0.000000 14 C 3.220085 1.315727 2.072748 0.000000 15 H 4.118460 2.091155 2.415633 1.073367 0.000000 16 H 3.549866 2.092743 3.042883 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897406 2.3504448 1.8544221 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6805725836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405809 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152285 -0.000433218 0.000092875 2 1 0.000083356 -0.000107255 -0.000320339 3 1 0.000020567 -0.000008082 0.000032868 4 6 0.000123223 0.000419026 0.000087158 5 1 -0.000060965 0.000093101 0.000311870 6 6 0.000023541 0.000011979 -0.000053744 7 1 -0.000013848 0.000029408 -0.000008072 8 1 0.000013097 -0.000005019 -0.000039563 9 6 -0.000023537 0.000011987 0.000053744 10 1 -0.000013099 -0.000005014 0.000039563 11 1 0.000013859 0.000029404 0.000008072 12 6 -0.000123077 0.000419068 -0.000087159 13 1 0.000060997 0.000093079 -0.000311869 14 6 -0.000152435 -0.000433165 -0.000092874 15 1 -0.000020570 -0.000008075 -0.000032868 16 1 -0.000083393 -0.000107225 0.000320338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433218 RMS 0.000165405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394624607 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.57046 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025647 1.042930 0.437350 2 1 0 1.899695 1.088192 1.503891 3 1 0 2.578640 1.846322 -0.010817 4 6 0 1.525466 0.059923 -0.280092 5 1 0 1.667065 0.052953 -1.348116 6 6 0 0.728124 -1.095464 0.270027 7 1 0 1.203057 -2.029722 -0.016831 8 1 0 0.711737 -1.055975 1.353996 9 6 0 -0.728504 -1.095211 -0.270025 10 1 0 -0.712104 -1.055730 -1.353994 11 1 0 -1.203762 -2.029303 0.016835 12 6 0 -1.525446 0.060453 0.280092 13 1 0 -1.667047 0.053535 1.348116 14 6 0 -2.025284 1.043633 -0.437352 15 1 0 -2.577998 1.847218 0.010814 16 1 0 -1.899316 1.088849 -1.503894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315754 2.092841 2.091149 0.000000 5 H 2.072806 3.042989 2.415679 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507748 2.195190 7 H 3.213118 3.538261 4.112903 2.130696 2.514986 8 H 2.640455 2.455843 3.710979 2.139538 3.073073 9 C 3.557721 3.849865 4.433622 2.532749 2.866935 10 H 3.886974 4.425540 4.588575 2.721152 2.624816 11 H 4.477112 4.643443 5.415514 3.449887 3.800070 12 C 3.687852 3.779619 4.485250 3.101914 3.583747 13 H 3.929934 3.717045 4.804856 3.583747 4.287886 14 C 4.144291 4.379027 4.692798 3.687852 3.929934 15 H 4.692798 4.780704 5.156683 4.485250 4.804856 16 H 4.379027 4.845540 4.780704 3.779619 3.717045 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084812 1.751783 0.000000 9 C 1.553519 2.160635 2.171009 0.000000 10 H 2.171009 2.530713 3.059499 1.084812 0.000000 11 H 2.160635 2.407054 2.530713 1.086594 1.751783 12 C 2.532749 3.449887 2.721152 1.507748 2.139538 13 H 2.866935 3.800070 2.624816 2.195190 3.073073 14 C 3.557721 4.477112 3.886974 2.506849 2.640455 15 H 4.433622 5.415514 4.588575 3.486744 3.710979 16 H 3.849865 4.643443 4.425540 2.768276 2.455843 11 12 13 14 15 11 H 0.000000 12 C 2.130696 0.000000 13 H 2.514986 1.077392 0.000000 14 C 3.213118 1.315754 2.072806 0.000000 15 H 4.112903 2.091149 2.415679 1.073356 0.000000 16 H 3.538261 2.092841 3.042989 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4347835 2.3247007 1.8441197 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5275286152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000324 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471203 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-04 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114596 -0.000418166 0.000073385 2 1 0.000069985 -0.000098238 -0.000329489 3 1 0.000017936 -0.000008212 0.000032392 4 6 0.000132345 0.000405907 0.000091828 5 1 -0.000051169 0.000084607 0.000320260 6 6 0.000021865 0.000007842 -0.000047691 7 1 -0.000014602 0.000030315 -0.000005773 8 1 0.000012100 -0.000004107 -0.000040539 9 6 -0.000021862 0.000007849 0.000047691 10 1 -0.000012101 -0.000004102 0.000040539 11 1 0.000014613 0.000030310 0.000005773 12 6 -0.000132204 0.000405952 -0.000091829 13 1 0.000051199 0.000084589 -0.000320260 14 6 -0.000114741 -0.000418126 -0.000073384 15 1 -0.000017938 -0.000008206 -0.000032393 16 1 -0.000070020 -0.000098213 0.000329489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418166 RMS 0.000161602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427470195 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.88481 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046207 1.032691 0.446283 2 1 0 1.943845 1.057986 1.516033 3 1 0 2.596349 1.840129 0.001923 4 6 0 1.522199 0.068093 -0.279156 5 1 0 1.640858 0.080754 -1.349907 6 6 0 0.729288 -1.092718 0.266106 7 1 0 1.204609 -2.024004 -0.029947 8 1 0 0.718821 -1.061194 1.350449 9 6 0 -0.729667 -1.092465 -0.266104 10 1 0 -0.719189 -1.060947 -1.350447 11 1 0 -1.205312 -2.023585 0.029951 12 6 0 -1.522175 0.068622 0.279156 13 1 0 -1.640830 0.081327 1.349907 14 6 0 -2.045848 1.033401 -0.446285 15 1 0 -2.595710 1.841031 -0.001927 16 1 0 -1.943478 1.058659 -1.516036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092936 2.091152 0.000000 5 H 2.072870 3.043091 2.415742 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195334 7 H 3.206005 3.526357 4.107247 2.130689 2.522422 8 H 2.638906 2.453371 3.709624 2.139233 3.073454 9 C 3.567809 3.866280 4.442334 2.533370 2.858402 10 H 3.906273 4.449533 4.608464 2.728775 2.621699 11 H 4.481800 4.649916 5.420489 3.451084 3.799070 12 C 3.700096 3.810775 4.491919 3.095145 3.557916 13 H 3.913550 3.719053 4.781645 3.557916 4.249526 14 C 4.188269 4.446229 4.733043 3.700096 3.913550 15 H 4.733043 4.850250 5.192061 4.491919 4.781645 16 H 4.446229 4.929982 4.850250 3.810775 3.719053 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084852 1.751710 0.000000 9 C 1.552996 2.159852 2.170792 0.000000 10 H 2.170792 2.524322 3.059855 1.084852 0.000000 11 H 2.159852 2.410665 2.524322 1.086679 1.751710 12 C 2.533370 3.451084 2.728775 1.507812 2.139233 13 H 2.858402 3.799070 2.621699 2.195334 3.073454 14 C 3.567809 4.481800 3.906273 2.506811 2.638906 15 H 4.442334 5.420489 4.608464 3.486732 3.709624 16 H 3.866280 4.649916 4.449533 2.768212 2.453371 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 H 2.522422 1.077380 0.000000 14 C 3.206005 1.315787 2.072870 0.000000 15 H 4.107247 2.091152 2.415742 1.073344 0.000000 16 H 3.526357 2.092936 3.043091 1.074935 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4824311 2.2994996 1.8337795 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3794453071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529351 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 8.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073418 -0.000400008 0.000051588 2 1 0.000055385 -0.000087882 -0.000336213 3 1 0.000015263 -0.000008178 0.000031155 4 6 0.000142910 0.000389748 0.000095927 5 1 -0.000040216 0.000074857 0.000326014 6 6 0.000019643 0.000003890 -0.000040224 7 1 -0.000015030 0.000030506 -0.000003205 8 1 0.000010771 -0.000002979 -0.000040655 9 6 -0.000019642 0.000003897 0.000040224 10 1 -0.000010772 -0.000002975 0.000040655 11 1 0.000015041 0.000030501 0.000003205 12 6 -0.000142774 0.000389797 -0.000095928 13 1 0.000040242 0.000074842 -0.000326014 14 6 -0.000073557 -0.000399982 -0.000051587 15 1 -0.000015265 -0.000008173 -0.000031156 16 1 -0.000055416 -0.000087862 0.000336213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400008 RMS 0.000157210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468748083 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.19917 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066757 1.022217 0.454843 2 1 0 1.987797 1.027217 1.526886 3 1 0 2.614177 1.833692 0.014520 4 6 0 1.519002 0.076391 -0.277810 5 1 0 1.614885 0.108988 -1.350400 6 6 0 0.730398 -1.089854 0.262295 7 1 0 1.206094 -2.018075 -0.042933 8 1 0 0.725697 -1.066390 1.346918 9 6 0 -0.730777 -1.089601 -0.262293 10 1 0 -0.726068 -1.066140 -1.346916 11 1 0 -1.206796 -2.017656 0.042937 12 6 0 -1.518975 0.076920 0.277810 13 1 0 -1.614847 0.109552 1.350399 14 6 0 -2.066402 1.022934 -0.454845 15 1 0 -2.613540 1.834600 -0.014524 16 1 0 -1.987440 1.027905 -1.526888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093028 2.091165 0.000000 5 H 2.072939 3.043186 2.415822 1.077360 0.000000 6 C 2.506746 2.768074 3.486709 1.507892 2.195524 7 H 3.198733 3.514142 4.101476 2.130697 2.530015 8 H 2.637521 2.451219 3.708384 2.138930 3.073710 9 C 3.577744 3.882360 4.450953 2.534025 2.850039 10 H 3.925231 4.472800 4.628150 2.736549 2.619351 11 H 4.486272 4.656047 5.425267 3.452229 3.798142 12 C 3.712466 3.841966 4.498724 3.088368 3.531738 13 H 3.897331 3.721868 4.758348 3.531738 4.210164 14 C 4.232084 4.512627 4.773411 3.712466 3.897331 15 H 4.773411 4.919360 5.227797 4.498724 4.758348 16 H 4.512627 5.012787 4.919360 3.841966 3.721868 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 1.552490 2.159086 2.170579 0.000000 10 H 2.170579 2.517896 3.060125 1.084887 0.000000 11 H 2.159086 2.414418 2.517896 1.086759 1.751620 12 C 2.534025 3.452229 2.736549 1.507892 2.138930 13 H 2.850039 3.798142 2.619351 2.195524 3.073710 14 C 3.577744 4.486272 3.925231 2.506746 2.637521 15 H 4.450953 5.425267 4.628150 3.486709 3.708384 16 H 3.882360 4.656047 4.472800 2.768074 2.451219 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.530015 1.077360 0.000000 14 C 3.198733 1.315827 2.072939 0.000000 15 H 4.101476 2.091165 2.415822 1.073334 0.000000 16 H 3.514142 2.093028 3.043186 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329654 2.2746861 1.8233281 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2347058603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ircberny1.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579073 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027263 -0.000378037 0.000027323 2 1 0.000039517 -0.000076211 -0.000340147 3 1 0.000012398 -0.000007866 0.000029055 4 6 0.000154819 0.000370202 0.000099152 5 1 -0.000028193 0.000063919 0.000328707 6 6 0.000016903 -0.000000232 -0.000031357 7 1 -0.000015098 0.000029873 -0.000000416 8 1 0.000009121 -0.000001685 -0.000039833 9 6 -0.000016904 -0.000000226 0.000031357 10 1 -0.000009122 -0.000001682 0.000039833 11 1 0.000015109 0.000029868 0.000000416 12 6 -0.000154690 0.000370256 -0.000099153 13 1 0.000028215 0.000063908 -0.000328706 14 6 -0.000027394 -0.000378027 -0.000027322 15 1 -0.000012400 -0.000007862 -0.000029056 16 1 -0.000039544 -0.000076197 0.000340147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378037 RMS 0.000152257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524725809 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.51352 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 0.31441 3 -0.00465 0.62870 4 -0.00965 0.94298 5 -0.01552 1.25725 6 -0.02167 1.57150 7 -0.02767 1.88572 8 -0.03325 2.19989 9 -0.03822 2.51396 10 -0.04255 2.82792 11 -0.04629 3.14187 12 -0.04954 3.45594 13 -0.05240 3.77015 14 -0.05491 4.08444 15 -0.05712 4.39876 16 -0.05907 4.71310 17 -0.06079 5.02744 18 -0.06230 5.34179 19 -0.06364 5.65614 20 -0.06481 5.97048 21 -0.06584 6.28483 22 -0.06674 6.59919 23 -0.06754 6.91355 24 -0.06823 7.22792 25 -0.06884 7.54230 26 -0.06936 7.85667 27 -0.06981 8.17104 28 -0.07018 8.48539 29 -0.07050 8.79969 30 -0.07077 9.11395 31 -0.07099 9.42812 32 -0.07117 9.74221 33 -0.07132 10.05626 34 -0.07145 10.37033 35 -0.07156 10.68449 36 -0.07167 10.99874 37 -0.07176 11.31305 38 -0.07185 11.62739 39 -0.07194 11.94174 40 -0.07201 12.25610 41 -0.07208 12.57046 42 -0.07215 12.88481 43 -0.07221 13.19917 44 -0.07226 13.51352 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066757 1.022217 0.454843 2 1 0 1.987797 1.027217 1.526886 3 1 0 2.614177 1.833692 0.014520 4 6 0 1.519002 0.076391 -0.277810 5 1 0 1.614885 0.108988 -1.350400 6 6 0 0.730398 -1.089854 0.262295 7 1 0 1.206094 -2.018075 -0.042933 8 1 0 0.725697 -1.066390 1.346918 9 6 0 -0.730777 -1.089601 -0.262293 10 1 0 -0.726068 -1.066140 -1.346916 11 1 0 -1.206796 -2.017656 0.042937 12 6 0 -1.518975 0.076920 0.277810 13 1 0 -1.614847 0.109552 1.350399 14 6 0 -2.066402 1.022934 -0.454845 15 1 0 -2.613540 1.834600 -0.014524 16 1 0 -1.987440 1.027905 -1.526888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093028 2.091165 0.000000 5 H 2.072939 3.043186 2.415822 1.077360 0.000000 6 C 2.506746 2.768074 3.486709 1.507892 2.195524 7 H 3.198733 3.514142 4.101476 2.130697 2.530015 8 H 2.637521 2.451219 3.708384 2.138930 3.073710 9 C 3.577744 3.882360 4.450953 2.534025 2.850039 10 H 3.925231 4.472800 4.628150 2.736549 2.619351 11 H 4.486272 4.656047 5.425267 3.452229 3.798142 12 C 3.712466 3.841966 4.498724 3.088368 3.531738 13 H 3.897331 3.721868 4.758348 3.531738 4.210164 14 C 4.232084 4.512627 4.773411 3.712466 3.897331 15 H 4.773411 4.919360 5.227797 4.498724 4.758348 16 H 4.512627 5.012787 4.919360 3.841966 3.721868 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 1.552490 2.159086 2.170579 0.000000 10 H 2.170579 2.517896 3.060125 1.084887 0.000000 11 H 2.159086 2.414418 2.517896 1.086759 1.751620 12 C 2.534025 3.452229 2.736549 1.507892 2.138930 13 H 2.850039 3.798142 2.619351 2.195524 3.073710 14 C 3.577744 4.486272 3.925231 2.506746 2.637521 15 H 4.450953 5.425267 4.628150 3.486709 3.708384 16 H 3.882360 4.656047 4.472800 2.768074 2.451219 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.530015 1.077360 0.000000 14 C 3.198733 1.315827 2.072939 0.000000 15 H 4.101476 2.091165 2.415822 1.073334 0.000000 16 H 3.514142 2.093028 3.043186 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329654 2.2746861 1.8233281 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02722 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66644 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185864 0.399826 0.396278 0.548313 -0.040426 -0.078619 2 H 0.399826 0.471517 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396278 -0.021811 0.467699 -0.051179 -0.002170 0.002621 4 C 0.548313 -0.054759 -0.051179 5.267893 0.398271 0.268841 5 H -0.040426 0.002328 -0.002170 0.398271 0.462422 -0.041344 6 C -0.078619 -0.002003 0.002621 0.268841 -0.041344 5.459645 7 H 0.000914 0.000067 -0.000063 -0.048455 -0.000441 0.387636 8 H 0.001887 0.002350 0.000054 -0.049951 0.002264 0.391173 9 C 0.000743 -0.000006 -0.000071 -0.091707 -0.000211 0.246647 10 H 0.000117 0.000006 0.000000 -0.001501 0.001932 -0.041275 11 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044729 12 C 0.000818 0.000060 0.000007 0.001076 0.000144 -0.091707 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000743 15 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 16 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 7 8 9 10 11 12 1 C 0.000914 0.001887 0.000743 0.000117 -0.000048 0.000818 2 H 0.000067 0.002350 -0.000006 0.000006 0.000000 0.000060 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000007 4 C -0.048455 -0.049951 -0.091707 -0.001501 0.003914 0.001076 5 H -0.000441 0.002264 -0.000211 0.001932 -0.000032 0.000144 6 C 0.387636 0.391173 0.246647 -0.041275 -0.044729 -0.091707 7 H 0.504487 -0.023299 -0.044729 -0.000989 -0.001539 0.003914 8 H -0.023299 0.500307 -0.041275 0.002894 -0.000989 -0.001501 9 C -0.044729 -0.041275 5.459645 0.391173 0.387636 0.268841 10 H -0.000989 0.002894 0.391173 0.500307 -0.023299 -0.049951 11 H -0.001539 -0.000989 0.387636 -0.023299 0.504487 -0.048455 12 C 0.003914 -0.001501 0.268841 -0.049951 -0.048455 5.267893 13 H -0.000032 0.001932 -0.041344 0.002264 -0.000441 0.398271 14 C -0.000048 0.000117 -0.078619 0.001887 0.000914 0.548313 15 H 0.000001 0.000000 0.002621 0.000054 -0.000063 -0.051179 16 H 0.000000 0.000006 -0.002003 0.002350 0.000067 -0.054759 13 14 15 16 1 C 0.000025 -0.000011 0.000009 0.000002 2 H 0.000032 0.000002 0.000000 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000144 0.000818 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C -0.000211 0.000743 -0.000071 -0.000006 7 H -0.000032 -0.000048 0.000001 0.000000 8 H 0.001932 0.000117 0.000000 0.000006 9 C -0.041344 -0.078619 0.002621 -0.002003 10 H 0.002264 0.001887 0.000054 0.002350 11 H -0.000441 0.000914 -0.000063 0.000067 12 C 0.398271 0.548313 -0.051179 -0.054759 13 H 0.462422 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185864 0.396278 0.399826 15 H -0.002170 0.396278 0.467699 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471517 Mulliken charges: 1 1 C -0.415692 2 H 0.202392 3 H 0.208625 4 C -0.191787 5 H 0.217193 6 C -0.457341 7 H 0.222577 8 H 0.214033 9 C -0.457341 10 H 0.214033 11 H 0.222577 12 C -0.191787 13 H 0.217193 14 C -0.415692 15 H 0.208625 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004675 4 C 0.025406 6 C -0.020731 9 C -0.020731 12 C 0.025406 14 C -0.004675 APT charges: 1 1 C -0.903164 2 H 0.394938 3 H 0.595984 4 C -0.480136 5 H 0.423326 6 C -0.914513 7 H 0.501429 8 H 0.382135 9 C -0.914513 10 H 0.382135 11 H 0.501429 12 C -0.480136 13 H 0.423326 14 C -0.903164 15 H 0.595984 16 H 0.394938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087759 4 C -0.056810 6 C -0.030949 9 C -0.030949 12 C -0.056810 14 C 0.087759 Electronic spatial extent (au): = 723.7177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1945 ZZ= -36.3208 XY= 0.0007 XZ= -0.5877 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6265 ZZ= 2.5002 XY= 0.0007 XZ= -0.5877 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0040 YYY= -0.6049 ZZZ= 0.0000 XYY= -0.0028 XXY= 7.6827 XXZ= 0.0003 XZZ= 0.0002 YZZ= 1.1670 YYZ= -0.0003 XYZ= 0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2233 YYYY= -258.7815 ZZZZ= -99.8204 XXXY= 0.0495 XXXZ= -38.0063 YYYX= 0.0237 YYYZ= 0.0061 ZZZX= -28.6770 ZZZY= 0.0051 XXYY= -131.7708 XXZZ= -117.7596 YYZZ= -63.0230 XXYZ= 0.0026 YYXZ= -11.5323 ZZXY= 0.0095 N-N= 2.192347058603D+02 E-N=-9.767306762261D+02 KE= 2.312753265106D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.615 0.003 52.551 4.477 -0.001 52.013 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 16:24:29 2016.