Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 10-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f )\(F)CHAIR.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41234 -0.00101 -0.27778 H 1.80407 -0.00103 -1.27977 C 0.97795 1.2054 0.25705 H 1.30223 2.12486 -0.19823 H 0.82354 1.27728 1.31774 C 0.97615 -1.2069 0.25652 H 1.29941 -2.1266 -0.19887 H 0.82258 -1.27845 1.31731 C -1.41244 0.00113 0.27778 H -1.80407 0.00173 1.27981 C -0.97814 -1.20542 -0.25653 H -1.30214 -2.12477 0.19908 H -0.8242 -1.27736 -1.3172 C -0.97604 1.20673 -0.25706 H -1.29885 2.12678 0.19796 H -0.8215 1.27799 -1.31772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412340 -0.001008 -0.277778 2 1 0 1.804068 -0.001026 -1.279772 3 6 0 0.977953 1.205399 0.257047 4 1 0 1.302230 2.124862 -0.198228 5 1 0 0.823541 1.277282 1.317738 6 6 0 0.976147 -1.206902 0.256521 7 1 0 1.299406 -2.126598 -0.198873 8 1 0 0.822577 -1.278450 1.317308 9 6 0 -1.412442 0.001128 0.277780 10 1 0 -1.804071 0.001725 1.279811 11 6 0 -0.978135 -1.205420 -0.256530 12 1 0 -1.302135 -2.124765 0.199079 13 1 0 -0.824202 -1.277357 -1.317203 14 6 0 -0.976040 1.206729 -0.257056 15 1 0 -1.298851 2.126776 0.197957 16 1 0 -0.821503 1.277989 -1.317719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389298 2.121259 0.000000 4 H 2.130206 2.437412 1.076031 0.000000 5 H 2.127529 3.056561 1.074279 1.801579 0.000000 6 C 1.389216 2.121270 2.412302 3.378428 2.705668 7 H 2.130050 2.437434 3.378373 4.251461 3.756722 8 H 2.126964 3.056135 2.705143 3.756254 2.555732 9 C 2.878896 3.573781 2.676694 3.479407 2.776635 10 H 3.573709 4.423816 3.199146 4.042452 2.921101 11 C 2.676833 3.199726 3.146759 4.036613 3.447922 12 H 3.479384 4.042990 4.036355 4.999990 4.164592 13 H 2.776976 2.922024 3.448203 4.165202 4.022953 14 C 2.676456 3.199003 2.020493 2.457019 2.392372 15 H 3.479131 4.042194 2.456881 2.631081 2.545604 16 H 2.776214 2.920778 2.392321 2.545721 3.106735 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074231 1.801535 0.000000 9 C 2.676779 3.479732 2.777273 0.000000 10 H 3.199612 4.043246 2.922248 1.075844 0.000000 11 C 2.020506 2.457456 2.392669 1.389197 2.121253 12 H 2.456897 2.631803 2.545798 2.130207 2.437598 13 H 2.392243 2.545895 3.106852 2.127092 3.056252 14 C 3.146492 4.036348 3.448152 1.389234 2.121234 15 H 4.036392 4.999961 4.165209 2.130177 2.437519 16 H 3.447384 4.164286 4.022653 2.127251 3.056379 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074195 1.801563 0.000000 14 C 2.412150 3.378350 2.705115 0.000000 15 H 3.378306 4.251543 3.756211 1.075979 0.000000 16 H 2.705175 3.756383 2.555347 1.074227 1.801548 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): 4.5909598 4.0338255 2.4718573 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 231.7646918732 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) = -231.619322350 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50756 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20676 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34106 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88005 0.88847 0.89365 Alpha virt. eigenvalues -- 0.93600 0.97943 0.98263 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12129 1.14691 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28952 1.29575 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45979 1.48866 1.61262 1.62754 1.67693 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00069 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303825 0.407690 0.438495 -0.044487 -0.049698 0.438393 2 H 0.407690 0.468715 -0.042374 -0.002376 0.002272 -0.042368 3 C 0.438495 -0.042374 5.373187 0.387634 0.397080 -0.112870 4 H -0.044487 -0.002376 0.387634 0.471761 -0.024070 0.003386 5 H -0.049698 0.002272 0.397080 -0.024070 0.474357 0.000558 6 C 0.438393 -0.042368 -0.112870 0.003386 0.000558 5.373196 7 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387658 8 H -0.049788 0.002276 0.000550 -0.000042 0.001856 0.397100 9 C -0.052672 0.000010 -0.055820 0.001084 -0.006388 -0.055812 10 H 0.000010 0.000004 0.000214 -0.000016 0.000399 0.000218 11 C -0.055792 0.000218 -0.018452 0.000187 0.000461 0.093329 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006385 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055846 0.000215 0.093292 -0.010553 -0.020997 -0.018461 15 H 0.001083 -0.000016 -0.010564 -0.000293 -0.000563 0.000187 16 H -0.006394 0.000399 -0.021000 -0.000562 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044491 -0.049788 -0.052672 0.000010 -0.055792 0.001083 2 H -0.002380 0.002276 0.000010 0.000004 0.000218 -0.000016 3 C 0.003387 0.000550 -0.055820 0.000214 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006388 0.000399 0.000461 -0.000011 6 C 0.387658 0.397100 -0.055812 0.000218 0.093329 -0.010559 7 H 0.471759 -0.024069 0.001082 -0.000016 -0.010543 -0.000292 8 H -0.024069 0.474432 -0.006380 0.000397 -0.020979 -0.000563 9 C 0.001082 -0.006380 5.303827 0.407692 0.438445 -0.044472 10 H -0.000016 0.000397 0.407692 0.468707 -0.042362 -0.002377 11 C -0.010543 -0.020979 0.438445 -0.042362 5.373061 0.387654 12 H -0.000292 -0.000563 -0.044472 -0.002377 0.387654 0.471711 13 H -0.000562 0.000958 -0.049764 0.002275 0.397102 -0.024060 14 C 0.000187 0.000460 0.438473 -0.042371 -0.112910 0.003386 15 H 0.000000 -0.000011 -0.044476 -0.002376 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049739 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006385 -0.055846 0.001083 -0.006394 2 H 0.000397 0.000215 -0.000016 0.000399 3 C 0.000460 0.093292 -0.010564 -0.021000 4 H -0.000011 -0.010553 -0.000293 -0.000562 5 H -0.000005 -0.020997 -0.000563 0.000959 6 C -0.020999 -0.018461 0.000187 0.000461 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C -0.049764 0.438473 -0.044476 -0.049739 10 H 0.002275 -0.042371 -0.002376 0.002274 11 C 0.397102 -0.112910 0.003387 0.000558 12 H -0.024060 0.003386 -0.000062 -0.000042 13 H 0.474377 0.000554 -0.000042 0.001857 14 C 0.000554 5.373210 0.387650 0.397094 15 H -0.000042 0.387650 0.471715 -0.024062 16 H 0.001857 0.397094 -0.024062 0.474376 Mulliken charges: 1 1 C -0.225026 2 H 0.207334 3 C -0.433404 4 H 0.218420 5 H 0.223832 6 C -0.433416 7 H 0.218395 8 H 0.223809 9 C -0.225088 10 H 0.207329 11 C -0.433362 12 H 0.218434 13 H 0.223847 14 C -0.433383 15 H 0.218443 16 H 0.223837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017692 3 C 0.008848 6 C 0.008789 9 C -0.017760 11 C 0.008919 14 C 0.008896 APT charges: 1 1 C -0.373678 2 H 0.467484 3 C -0.980110 4 H 0.531857 5 H 0.401493 6 C -0.980441 7 H 0.531958 8 H 0.401489 9 C -0.373763 10 H 0.467449 11 C -0.980201 12 H 0.531867 13 H 0.401421 14 C -0.980082 15 H 0.531890 16 H 0.401367 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093806 3 C -0.046759 6 C -0.046994 9 C 0.093686 11 C -0.046914 14 C -0.046826 Electronic spatial extent (au): = 569.8564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6424 ZZ= -36.8752 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3222 ZZ= 2.0894 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 0.0034 ZZZ= 0.0004 XYY= 0.0015 XXY= -0.0020 XXZ= 0.0001 XZZ= 0.0009 YZZ= 0.0003 YYZ= 0.0013 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6297 YYYY= -308.1856 ZZZZ= -86.5036 XXXY= 0.0398 XXXZ= -13.2302 YYYX= 0.0105 YYYZ= 0.0088 ZZZX= -2.6528 ZZZY= 0.0040 XXYY= -111.4765 XXZZ= -73.4590 YYZZ= -68.8239 XXYZ= 0.0029 YYXZ= -4.0264 ZZXY= 0.0015 N-N= 2.317646918732D+02 E-N=-1.001870620433D+03 KE= 2.312271538370D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.858 0.006 69.189 -7.395 0.007 45.881 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 0.000035561 0.000083612 0.000018796 2 1 -0.000004769 0.000002762 -0.000004438 3 6 -0.000010072 -0.000001574 -0.000068350 4 1 0.000004050 -0.000023352 0.000023215 5 1 0.000019416 -0.000020004 -0.000032204 6 6 0.000049421 0.000017055 0.000029280 7 1 -0.000024987 -0.000020680 -0.000004340 8 1 -0.000049948 -0.000039419 0.000004545 9 6 -0.000032094 0.000033151 0.000026147 10 1 -0.000002027 -0.000000965 0.000002003 11 6 0.000060278 -0.000052129 0.000032756 12 1 -0.000026918 0.000005439 -0.000017582 13 1 0.000004987 -0.000028812 -0.000030609 14 6 0.000006754 0.000026428 0.000037426 15 1 -0.000019167 0.000006065 -0.000010237 16 1 -0.000010486 0.000012425 -0.000006407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083612 RMS 0.000029276 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 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412356 0.005944 -0.277772 2 1 0 1.804092 0.001866 -1.279764 3 6 0 1.000743 1.201902 0.260274 4 1 0 1.302148 2.125980 -0.200396 5 1 0 0.813034 1.274902 1.314936 6 6 0 0.953376 -1.210363 0.253303 7 1 0 1.299514 -2.125468 -0.196704 8 1 0 0.833119 -1.280842 1.320095 9 6 0 -1.412424 0.008075 0.277777 10 1 0 -1.804069 0.004615 1.279805 11 6 0 -0.955344 -1.208918 -0.253310 12 1 0 -1.302229 -2.123649 0.196910 13 1 0 -0.834732 -1.279744 -1.320000 14 6 0 -0.998807 1.203263 -0.260282 15 1 0 -1.298715 2.127893 0.200138 16 1 0 -0.810976 1.275591 -1.314915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.374495 2.111202 0.000000 4 H 2.124309 2.434922 1.075631 0.000000 5 H 2.122772 3.055369 1.073720 1.805491 0.000000 6 C 1.404317 2.131551 2.412740 3.385066 2.706159 7 H 2.135936 2.439912 3.371867 4.251451 3.752897 8 H 2.131786 3.057350 2.704688 3.760096 2.555828 9 C 2.878893 3.573787 2.692379 3.476072 2.762827 10 H 3.573715 4.423825 3.215574 4.042248 2.909312 11 C 2.661295 3.183410 3.146761 4.027483 3.428691 12 H 3.482738 4.043218 4.045614 4.999998 4.156257 13 H 2.790813 2.933861 3.467680 4.173575 4.022964 14 C 2.692134 3.215422 2.066200 2.479795 2.401918 15 H 3.475770 4.041969 2.479634 2.631524 2.535716 16 H 2.762404 2.908985 2.401870 2.535864 3.090878 6 7 8 9 10 6 C 0.000000 7 H 1.076910 0.000000 8 H 1.075859 1.797664 0.000000 9 C 2.661240 3.483066 2.791092 0.000000 10 H 3.183297 4.043459 2.934073 1.075852 0.000000 11 C 1.974809 2.434677 2.383144 1.404296 2.131534 12 H 2.434138 2.631350 2.555696 2.136102 2.440084 13 H 2.382735 2.555787 3.122792 2.131924 3.057479 14 C 3.146487 4.045587 3.467611 1.374432 2.111179 15 H 4.027244 4.999936 4.173547 2.124285 2.435031 16 H 3.428150 4.155932 4.022645 2.122500 3.055190 11 12 13 14 15 11 C 0.000000 12 H 1.076921 0.000000 13 H 1.075821 1.797705 0.000000 14 C 2.412583 3.371860 2.704672 0.000000 15 H 3.384941 4.251545 3.760065 1.075580 0.000000 16 H 2.705667 3.752569 2.555451 1.073668 1.805462 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): 4.5908709 4.0329981 2.4715316 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 231.7635592512 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000024 0.000023 0.000002 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) = -231.620547855 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096538 0.003640828 -0.000330699 2 1 0.000045565 0.000136355 0.000010745 3 6 0.012540342 -0.001237366 0.002127801 4 1 0.000063140 -0.000113541 0.000012698 5 1 -0.000472157 -0.000179384 -0.000528991 6 6 -0.012634441 -0.002310807 -0.001513969 7 1 -0.000029543 0.000173333 0.000161517 8 1 0.000348749 -0.000106711 -0.000248896 9 6 -0.000089238 0.003587388 0.000375832 10 1 -0.000052291 0.000132600 -0.000013159 11 6 0.012741190 -0.002401588 0.001576442 12 1 -0.000022919 0.000198880 -0.000183542 13 1 -0.000394560 -0.000095910 0.000222620 14 6 -0.012544250 -0.001191755 -0.002159400 15 1 -0.000076960 -0.000084537 0.000000644 16 1 0.000480835 -0.000147783 0.000490356 ------------------------------------------------------------------- Cartesian Forces: Max 0.012741190 RMS 0.003798697 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 = 0.000006111 at pt 1 Maximum DWI gradient std dev = 0.024164115 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 1.412399 0.012493 -0.278189 2 1 0 1.805720 0.004491 -1.279504 3 6 0 1.023510 1.199214 0.263554 4 1 0 1.304695 2.126873 -0.201378 5 1 0 0.801842 1.272073 1.310694 6 6 0 0.930459 -1.214217 0.249975 7 1 0 1.299719 -2.124179 -0.194161 8 1 0 0.840634 -1.283160 1.321037 9 6 0 -1.412417 0.014603 0.278209 10 1 0 -1.805769 0.007245 1.279515 11 6 0 -0.932346 -1.212847 -0.249939 12 1 0 -1.302947 -2.122265 0.194219 13 1 0 -0.842630 -1.281948 -1.321011 14 6 0 -1.021614 1.200670 -0.263599 15 1 0 -1.301366 2.128827 0.201200 16 1 0 -0.799800 1.273051 -1.310742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361259 2.102437 0.000000 4 H 2.118515 2.432670 1.075072 0.000000 5 H 2.117515 3.053467 1.072822 1.808288 0.000000 6 C 1.419873 2.142577 2.415262 3.392146 2.706161 7 H 2.141291 2.442385 3.366116 4.251062 3.747933 8 H 2.136154 3.058145 2.704421 3.763167 2.555548 9 C 2.879092 3.575329 2.708737 3.474822 2.747762 10 H 3.575343 4.426222 3.233850 4.044855 2.898343 11 C 2.645768 3.168426 3.147552 4.020005 3.408491 12 H 3.486182 4.044597 4.055790 5.001147 4.147069 13 H 2.801466 2.944556 3.485611 4.181465 4.019102 14 C 2.708578 3.233686 2.111971 2.504683 2.410080 15 H 3.474651 4.044659 2.504618 2.636973 2.527545 16 H 2.747544 2.898095 2.410045 2.527568 3.072000 6 7 8 9 10 6 C 0.000000 7 H 1.077794 0.000000 8 H 1.077031 1.792736 0.000000 9 C 2.645726 3.486145 2.801413 0.000000 10 H 3.168417 4.044595 2.944539 1.075823 0.000000 11 C 1.928720 2.411587 2.369888 1.419874 2.142597 12 H 2.411589 2.631485 2.562958 2.141318 2.442440 13 H 2.369901 2.562967 3.132698 2.136167 3.058168 14 C 3.147384 4.055617 3.485462 1.361263 2.102466 15 H 4.019871 5.001001 4.181369 2.118538 2.432755 16 H 3.408246 4.146795 4.018893 2.117488 3.053469 11 12 13 14 15 11 C 0.000000 12 H 1.077805 0.000000 13 H 1.077042 1.792748 0.000000 14 C 2.415206 3.366102 2.704357 0.000000 15 H 3.392121 4.251098 3.763104 1.075069 0.000000 16 H 2.706023 3.747831 2.555379 1.072823 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): 4.5884067 4.0306511 2.4696350 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 231.7455937306 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= -0.000022 -0.000003 -0.000005 Rot= 1.000000 -0.000003 0.000047 0.000004 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) = -231.623969465 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000031155 0.005620475 -0.000688623 2 1 0.000166071 0.000211533 0.000036380 3 6 0.022680692 -0.001882506 0.003925967 4 1 0.000351652 -0.000018130 0.000002166 5 1 -0.000828382 -0.000253458 -0.000672851 6 6 -0.022901003 -0.003799924 -0.003343714 7 1 -0.000088084 0.000249226 0.000246360 8 1 0.000527904 -0.000137910 -0.000216182 9 6 -0.000010810 0.005627281 0.000683543 10 1 -0.000165690 0.000212326 -0.000036949 11 6 0.022898507 -0.003841775 0.003343759 12 1 0.000090048 0.000256303 -0.000248941 13 1 -0.000528688 -0.000135829 0.000224112 14 6 -0.022695609 -0.001838935 -0.003927968 15 1 -0.000353817 -0.000017359 -0.000000245 16 1 0.000826054 -0.000251319 0.000673187 ------------------------------------------------------------------- Cartesian Forces: Max 0.022901003 RMS 0.006824566 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 = 0.000017065 at pt 18 Maximum DWI gradient std dev = 0.017254744 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.62871 # 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 1.412351 0.018068 -0.278870 2 1 0 1.808233 0.006630 -1.279088 3 6 0 1.046451 1.197270 0.267235 4 1 0 1.310540 2.127705 -0.201289 5 1 0 0.791595 1.269493 1.306102 6 6 0 0.907364 -1.217877 0.246328 7 1 0 1.298562 -2.122650 -0.191836 8 1 0 0.845903 -1.284850 1.320756 9 6 0 -1.412352 0.020182 0.278886 10 1 0 -1.808275 0.009393 1.279095 11 6 0 -0.909252 -1.216540 -0.246289 12 1 0 -1.301785 -2.120723 0.191898 13 1 0 -0.847898 -1.283626 -1.320716 14 6 0 -1.044568 1.198770 -0.267282 15 1 0 -1.307228 2.129666 0.201126 16 1 0 -0.789575 1.270485 -1.306149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350049 2.095006 0.000000 4 H 2.113517 2.430701 1.074693 0.000000 5 H 2.112709 3.051489 1.072106 1.810541 0.000000 6 C 1.434714 2.153573 2.419239 3.399386 2.706203 7 H 2.145506 2.444527 3.360978 4.250382 3.742655 8 H 2.139453 3.058298 2.703895 3.765374 2.554963 9 C 2.879243 3.577658 2.726057 3.476545 2.733740 10 H 3.577675 4.429835 3.253364 4.050406 2.889275 11 C 2.629669 3.153972 3.148804 4.014160 3.388682 12 H 3.487490 4.044953 4.065584 5.002797 4.137301 13 H 2.808661 2.953222 3.502141 4.189171 4.013294 14 C 2.725921 3.253217 2.158257 2.532550 2.419097 15 H 3.476399 4.050236 2.532496 2.648519 2.523078 16 H 2.733556 2.889060 2.419068 2.523099 3.053515 6 7 8 9 10 6 C 0.000000 7 H 1.078720 0.000000 8 H 1.078266 1.787384 0.000000 9 C 2.629626 3.487458 2.808615 0.000000 10 H 3.153965 4.044957 2.953212 1.075773 0.000000 11 C 1.882224 2.387141 2.353905 1.434713 2.153590 12 H 2.387139 2.628509 2.566236 2.145523 2.444570 13 H 2.353910 2.566246 3.137887 2.139452 3.058307 14 C 3.148653 4.065437 3.502015 1.350049 2.095029 15 H 4.014038 5.002674 4.189088 2.113532 2.430766 16 H 3.388470 4.137073 4.013123 2.112687 3.051490 11 12 13 14 15 11 C 0.000000 12 H 1.078720 0.000000 13 H 1.078266 1.787385 0.000000 14 C 2.419189 3.360958 2.703830 0.000000 15 H 3.399362 4.250402 3.765309 1.074692 0.000000 16 H 2.706089 3.742565 2.554818 1.072106 1.810535 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): 4.5850224 4.0265946 2.4667331 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 231.7224895085 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= -0.000001 0.000010 0.000001 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) = -231.628962727 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.33D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.000080979 0.006002445 -0.001161806 2 1 0.000317603 0.000200891 0.000060514 3 6 0.029235151 -0.001600928 0.005322443 4 1 0.000880362 0.000031399 0.000122750 5 1 -0.000918209 -0.000289315 -0.000777599 6 6 -0.029371883 -0.004473665 -0.004752939 7 1 -0.000288831 0.000272100 0.000261353 8 1 0.000354360 -0.000151890 -0.000300739 9 6 0.000096935 0.006005560 0.001158350 10 1 -0.000316947 0.000201825 -0.000060877 11 6 0.029370458 -0.004516558 0.004756416 12 1 0.000288714 0.000272205 -0.000260939 13 1 -0.000354552 -0.000151483 0.000300991 14 6 -0.029247476 -0.001547037 -0.005324165 15 1 -0.000881081 0.000032734 -0.000121139 16 1 0.000916374 -0.000288283 0.000777386 ------------------------------------------------------------------- Cartesian Forces: Max 0.029371883 RMS 0.008736136 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 = 0.000017513 at pt 28 Maximum DWI gradient std dev = 0.010878535 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.94301 # 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 1.412210 0.022537 -0.279806 2 1 0 1.811716 0.008003 -1.278491 3 6 0 1.069582 1.196094 0.271275 4 1 0 1.320936 2.128506 -0.199705 5 1 0 0.783147 1.267214 1.301364 6 6 0 0.884286 -1.221186 0.242361 7 1 0 1.295294 -2.121097 -0.189943 8 1 0 0.847930 -1.286183 1.319216 9 6 0 -1.412200 0.024654 0.279820 10 1 0 -1.811753 0.010775 1.278495 11 6 0 -0.886176 -1.219883 -0.242321 12 1 0 -1.298517 -2.119171 0.190009 13 1 0 -0.849925 -1.284958 -1.319175 14 6 0 -1.067707 1.197635 -0.271323 15 1 0 -1.317627 2.130483 0.199555 16 1 0 -0.781142 1.268211 -1.301412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341014 2.089042 0.000000 4 H 2.109467 2.429234 1.074427 0.000000 5 H 2.108326 3.049462 1.071534 1.812249 0.000000 6 C 1.448520 2.164261 2.424544 3.406835 2.706262 7 H 2.148700 2.446363 3.356698 4.249691 3.737237 8 H 2.141970 3.058085 2.703517 3.767088 2.554281 9 C 2.879319 3.580816 2.744373 3.482265 2.721590 10 H 3.580834 4.434829 3.274379 4.060000 2.883170 11 C 2.612965 3.140059 3.150510 4.010594 3.369755 12 H 3.486500 4.044121 4.074981 5.005614 4.127474 13 H 2.811954 2.959347 3.517051 4.197331 4.005961 14 C 2.744251 3.274246 2.205089 2.564618 2.429783 15 H 3.482130 4.059843 2.564565 2.668600 2.524375 16 H 2.721428 2.882978 2.429758 2.524400 3.036682 6 7 8 9 10 6 C 0.000000 7 H 1.079654 0.000000 8 H 1.079427 1.781790 0.000000 9 C 2.612923 3.486466 2.811907 0.000000 10 H 3.140052 4.044122 2.959336 1.075725 0.000000 11 C 1.835607 2.360877 2.334505 1.448518 2.164276 12 H 2.360879 2.621493 2.564413 2.148714 2.446401 13 H 2.334513 2.564422 3.137486 2.141966 3.058091 14 C 3.150372 4.074846 3.516934 1.341014 2.089061 15 H 4.010479 5.005496 4.197247 2.109479 2.429287 16 H 3.369568 4.127270 4.005808 2.108309 3.049463 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079427 1.781791 0.000000 14 C 2.424497 3.356680 2.703458 0.000000 15 H 3.406810 4.249707 3.767030 1.074426 0.000000 16 H 2.706164 3.737161 2.554157 1.071534 1.812244 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): 4.5807923 4.0203995 2.4627058 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 231.6890901536 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.634829371 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000261623 0.005132111 -0.001587737 2 1 0.000465012 0.000110338 0.000088838 3 6 0.032429389 -0.000874248 0.006259305 4 1 0.001562691 0.000065777 0.000307513 5 1 -0.000770406 -0.000255639 -0.000796289 6 6 -0.032026665 -0.004322305 -0.005670435 7 1 -0.000572516 0.000261983 0.000219334 8 1 0.000001879 -0.000126408 -0.000399740 9 6 0.000273767 0.005134552 0.001584593 10 1 -0.000464374 0.000111372 -0.000089043 11 6 0.032024756 -0.004368743 0.005673040 12 1 0.000572963 0.000261571 -0.000218791 13 1 -0.000001818 -0.000126649 0.000400019 14 6 -0.032438876 -0.000816989 -0.006260504 15 1 -0.001562997 0.000068179 -0.000306229 16 1 0.000768820 -0.000254903 0.000796127 ------------------------------------------------------------------- Cartesian Forces: Max 0.032438876 RMS 0.009579061 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 = 0.007881206 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 1.25729 # 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 1.411940 0.025882 -0.280965 2 1 0 1.816174 0.008358 -1.277662 3 6 0 1.092960 1.195573 0.275654 4 1 0 1.336814 2.129231 -0.196434 5 1 0 0.777084 1.265512 1.296726 6 6 0 0.861558 -1.224008 0.238140 7 1 0 1.289680 -2.119654 -0.188571 8 1 0 0.846651 -1.287102 1.316651 9 6 0 -1.411923 0.028000 0.280977 10 1 0 -1.816206 0.011139 1.277664 11 6 0 -0.863449 -1.222738 -0.238098 12 1 0 -1.292900 -2.117733 0.188642 13 1 0 -0.848645 -1.285881 -1.316607 14 6 0 -1.091091 1.197155 -0.275702 15 1 0 -1.333506 2.131232 0.196293 16 1 0 -0.775091 1.266514 -1.296775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.334073 2.084540 0.000000 4 H 2.106387 2.428362 1.074266 0.000000 5 H 2.104480 3.047559 1.071101 1.813514 0.000000 6 C 1.461032 2.174321 2.430911 3.414518 2.706556 7 H 2.151001 2.447805 3.353347 4.249153 3.732052 8 H 2.143794 3.057556 2.703335 3.768423 2.553639 9 C 2.879234 3.584739 2.763638 3.492656 2.711998 10 H 3.584756 4.441158 3.296992 4.074409 2.880793 11 C 2.595820 3.126767 3.152729 4.009811 3.352375 12 H 3.483070 4.041863 4.083858 5.010028 4.118134 13 H 2.811321 2.962741 3.530261 4.206424 3.997763 14 C 2.763526 3.296870 2.252570 2.601878 2.442802 15 H 3.492528 4.074264 2.601825 2.699046 2.532788 16 H 2.711853 2.880621 2.442781 2.532819 3.022498 6 7 8 9 10 6 C 0.000000 7 H 1.080534 0.000000 8 H 1.080458 1.776264 0.000000 9 C 2.595780 3.483037 2.811275 0.000000 10 H 3.126759 4.041863 2.962728 1.075692 0.000000 11 C 1.789540 2.332997 2.312105 1.461029 2.174335 12 H 2.332999 2.609983 2.557348 2.151014 2.447839 13 H 2.312112 2.557357 3.131785 2.143791 3.057561 14 C 3.152603 4.083734 3.530151 1.334072 2.084556 15 H 4.009700 5.009916 4.206340 2.106397 2.428406 16 H 3.352206 4.117952 3.997624 2.104465 3.047560 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.080458 1.776265 0.000000 14 C 2.430867 3.353331 2.703282 0.000000 15 H 3.414493 4.249167 3.768371 1.074265 0.000000 16 H 2.706470 3.731986 2.553532 1.071100 1.813510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761848 4.0113370 2.4574749 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 231.6430014809 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.640981331 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469263 0.003714806 -0.001848460 2 1 0.000582608 -0.000027153 0.000121127 3 6 0.033100153 -0.000177895 0.006691122 4 1 0.002273144 0.000069656 0.000507938 5 1 -0.000468033 -0.000164193 -0.000741543 6 6 -0.031424223 -0.003571373 -0.005995700 7 1 -0.000842181 0.000224257 0.000151261 8 1 -0.000371700 -0.000076689 -0.000465957 9 6 0.000477739 0.003716517 0.001845662 10 1 -0.000582154 -0.000026024 -0.000121238 11 6 0.031423097 -0.003616879 0.005997845 12 1 0.000842722 0.000223341 -0.000150718 13 1 0.000371870 -0.000077527 0.000466180 14 6 -0.033107273 -0.000120690 -0.006692021 15 1 -0.002273292 0.000073199 -0.000506895 16 1 0.000466785 -0.000163354 0.000741398 ------------------------------------------------------------------- Cartesian Forces: Max 0.033107273 RMS 0.009578943 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= -0.0033150240 Current lowest Hessian eigenvalue = 0.0004404451 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011633 at pt 45 Maximum DWI gradient std dev = 0.006453411 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.57155 # 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 1.411537 0.028185 -0.282285 2 1 0 1.821591 0.007497 -1.276529 3 6 0 1.116735 1.195515 0.280320 4 1 0 1.358930 2.129713 -0.191389 5 1 0 0.773868 1.264659 1.292382 6 6 0 0.839664 -1.226224 0.233814 7 1 0 1.281906 -2.118408 -0.187696 8 1 0 0.842433 -1.287535 1.313391 9 6 0 -1.411514 0.030304 0.282295 10 1 0 -1.821620 0.010288 1.276530 11 6 0 -0.841555 -1.224986 -0.233771 12 1 0 -1.285122 -2.116496 0.187771 13 1 0 -0.844425 -1.286323 -1.313345 14 6 0 -1.114871 1.197138 -0.280369 15 1 0 -1.355624 2.131749 0.191257 16 1 0 -0.771884 1.265668 -1.292431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328944 2.081342 0.000000 4 H 2.104150 2.428041 1.074194 0.000000 5 H 2.101205 3.045895 1.070797 1.814440 0.000000 6 C 1.472053 2.183434 2.437981 3.422389 2.707285 7 H 2.152583 2.448732 3.350881 4.248820 3.727448 8 H 2.145036 3.056721 2.703334 3.769445 2.553201 9 C 2.878953 3.589348 2.783840 3.508169 2.705513 10 H 3.589363 4.448719 3.321314 4.094221 2.882751 11 C 2.578607 3.114274 3.155632 4.012223 3.337224 12 H 3.477439 4.038216 4.092298 5.016479 4.109965 13 H 2.807202 2.963607 3.541954 4.216973 3.989510 14 C 2.783737 3.321203 2.300966 2.645243 2.458748 15 H 3.508048 4.094085 2.645190 2.741391 2.549325 16 H 2.705381 2.882596 2.458730 2.549360 3.011745 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081320 1.771087 0.000000 9 C 2.578569 3.477408 2.807158 0.000000 10 H 3.114266 4.038215 2.963592 1.075681 0.000000 11 C 1.745031 2.304216 2.287670 1.472050 2.183446 12 H 2.304217 2.594342 2.545719 2.152594 2.448762 13 H 2.287678 2.545729 3.121736 2.145033 3.056724 14 C 3.155515 4.092184 3.541851 1.328943 2.081356 15 H 4.012117 5.016373 4.216888 2.104158 2.428079 16 H 3.337070 4.109801 3.989382 2.101193 3.045896 11 12 13 14 15 11 C 0.000000 12 H 1.081314 0.000000 13 H 1.081320 1.771088 0.000000 14 C 2.437941 3.350867 2.703286 0.000000 15 H 3.422366 4.248832 3.769399 1.074194 0.000000 16 H 2.707208 3.727391 2.553107 1.070797 1.814436 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): 4.5718544 3.9982243 2.4508483 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 231.5794535023 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.646988630 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= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000609562 0.002289972 -0.001905101 2 1 0.000658328 -0.000175255 0.000155297 3 6 0.032118551 0.000229066 0.006656311 4 1 0.002896828 0.000030232 0.000681536 5 1 -0.000104012 -0.000039058 -0.000640132 6 6 -0.028290201 -0.002504733 -0.005697441 7 1 -0.001006895 0.000174502 0.000089511 8 1 -0.000643394 -0.000014438 -0.000471778 9 6 0.000614971 0.002291148 0.001902618 10 1 -0.000658119 -0.000174069 -0.000155351 11 6 0.028290333 -0.002545695 0.005699254 12 1 0.001007397 0.000173279 -0.000089024 13 1 0.000643671 -0.000015680 0.000471965 14 6 -0.032124038 0.000283899 -0.006656975 15 1 -0.002896991 0.000034770 -0.000680693 16 1 0.000103134 -0.000037940 0.000640003 ------------------------------------------------------------------- Cartesian Forces: Max 0.032124038 RMS 0.008981567 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 = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515493 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.88579 # 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 1.411060 0.029588 -0.283695 2 1 0 1.827947 0.005292 -1.275021 3 6 0 1.141167 1.195691 0.285218 4 1 0 1.387878 2.129664 -0.184586 5 1 0 0.773863 1.264894 1.288464 6 6 0 0.819253 -1.227743 0.229620 7 1 0 1.272607 -2.117367 -0.187154 8 1 0 0.836034 -1.287377 1.309850 9 6 0 -1.411034 0.031708 0.283703 10 1 0 -1.827975 0.008095 1.275022 11 6 0 -0.821143 -1.226534 -0.229575 12 1 0 -1.275819 -2.115467 0.187234 13 1 0 -0.838023 -1.286177 -1.309803 14 6 0 -1.139307 1.197355 -0.285267 15 1 0 -1.384574 2.131746 0.184461 16 1 0 -0.771886 1.265914 -1.288514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325254 2.079197 0.000000 4 H 2.102541 2.428099 1.074192 0.000000 5 H 2.098495 3.044527 1.070610 1.815136 0.000000 6 C 1.481421 2.191297 2.445352 3.430318 2.708588 7 H 2.153580 2.448988 3.349144 4.248596 3.723693 8 H 2.145795 3.055559 2.703443 3.770152 2.553118 9 C 2.878568 3.594623 2.805100 3.529110 2.702604 10 H 3.594636 4.457409 3.347522 4.119857 2.889514 11 C 2.561933 3.102907 3.159564 4.018192 3.325012 12 H 3.470210 4.033506 4.100633 5.025403 4.103748 13 H 2.800448 2.962516 3.552598 4.229506 3.982102 14 C 2.805005 3.347420 2.350748 2.695552 2.478187 15 H 3.528995 4.119730 2.695499 2.796907 2.574705 16 H 2.702483 2.889374 2.478172 2.574743 3.005023 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082005 1.766494 0.000000 9 C 2.561898 3.470181 2.800406 0.000000 10 H 3.102898 4.033504 2.962500 1.075691 0.000000 11 C 1.703456 2.275780 2.262690 1.481418 2.191308 12 H 2.275781 2.575781 2.530992 2.153590 2.449015 13 H 2.262698 2.531003 3.108866 2.145792 3.055563 14 C 3.159456 4.100529 3.552501 1.325253 2.079208 15 H 4.018091 5.025303 4.229421 2.102548 2.428132 16 H 3.324873 4.103601 3.981985 2.098486 3.044528 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082005 1.766495 0.000000 14 C 2.445315 3.349132 2.703401 0.000000 15 H 3.430295 4.248606 3.770111 1.074191 0.000000 16 H 2.708519 3.723643 2.553037 1.070609 1.815133 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): 4.5685169 3.9793135 2.4424424 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 231.4869760693 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.652562554 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 6.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566554 0.001134124 -0.001777232 2 1 0.000690350 -0.000304185 0.000185852 3 6 0.030156626 0.000308532 0.006248140 4 1 0.003349172 -0.000056663 0.000800980 5 1 0.000252265 0.000092840 -0.000518559 6 6 -0.023379246 -0.001368896 -0.004834715 7 1 -0.001016736 0.000129553 0.000056391 8 1 -0.000754345 0.000052965 -0.000415535 9 6 0.000569690 0.001135118 0.001775048 10 1 -0.000690388 -0.000302994 -0.000185875 11 6 0.023380722 -0.001402718 0.004836262 12 1 0.001017157 0.000128269 -0.000055977 13 1 0.000754727 0.000051577 0.000415690 14 6 -0.030161174 0.000359606 -0.006248613 15 1 -0.003349481 -0.000051406 -0.000800305 16 1 -0.000252785 0.000094278 0.000518449 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161174 RMS 0.008010437 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 = 0.000006369 at pt 33 Maximum DWI gradient std dev = 0.005026658 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 2.19997 # 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 1.410683 0.030244 -0.285115 2 1 0 1.835222 0.001697 -1.273099 3 6 0 1.166561 1.195881 0.290279 4 1 0 1.423996 2.128694 -0.176162 5 1 0 0.777415 1.266403 1.285070 6 6 0 0.801159 -1.228494 0.225875 7 1 0 1.262822 -2.116464 -0.186653 8 1 0 0.828501 -1.286479 1.306494 9 6 0 -1.410655 0.032365 0.285121 10 1 0 -1.835252 0.004511 1.273099 11 6 0 -0.803048 -1.227311 -0.225829 12 1 0 -1.266031 -2.114576 0.186737 13 1 0 -0.830487 -1.285293 -1.306446 14 6 0 -1.164704 1.197588 -0.290329 15 1 0 -1.420695 2.130833 0.176043 16 1 0 -0.775442 1.267438 -1.285121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322642 2.077819 0.000000 4 H 2.101319 2.428270 1.074235 0.000000 5 H 2.096329 3.043462 1.070522 1.815713 0.000000 6 C 1.488976 2.197630 2.452602 3.438062 2.710529 7 H 2.154046 2.448390 3.347889 4.248230 3.720938 8 H 2.146139 3.054044 2.703532 3.770450 2.553483 9 C 2.878388 3.600654 2.827691 3.555647 2.703774 10 H 3.600665 4.467159 3.375822 4.151531 2.901472 11 C 2.546677 3.093171 3.165057 4.028022 3.316517 12 H 3.462325 4.028338 4.109422 5.037190 4.100369 13 H 2.792238 2.960314 3.562857 4.244472 3.976487 14 C 2.827603 3.375730 2.402479 2.753427 2.501688 15 H 3.555537 4.151413 2.753376 2.866412 2.609381 16 H 2.703664 2.901346 2.501675 2.609421 3.002872 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762668 0.000000 9 C 2.546644 3.462299 2.792198 0.000000 10 H 3.093161 4.028335 2.960296 1.075713 0.000000 11 C 1.666589 2.249433 2.239078 1.488973 2.197639 12 H 2.249433 2.556271 2.515287 2.154055 2.448413 13 H 2.239085 2.515298 3.095109 2.146137 3.054047 14 C 3.164958 4.109328 3.562766 1.322641 2.077829 15 H 4.027927 5.037097 4.244388 2.101325 2.428298 16 H 3.316392 4.100237 3.976379 2.096321 3.043464 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082519 1.762669 0.000000 14 C 2.452568 3.347878 2.703496 0.000000 15 H 3.438040 4.248239 3.770416 1.074235 0.000000 16 H 2.710467 3.720895 2.553413 1.070521 1.815710 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): 4.5668596 3.9523661 2.4316696 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 231.3447362407 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.657538037 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000244127 0.000333722 -0.001514148 2 1 0.000683465 -0.000394345 0.000205414 3 6 0.027670669 0.000153700 0.005577145 4 1 0.003577716 -0.000182477 0.000854061 5 1 0.000559010 0.000207566 -0.000395379 6 6 -0.017551903 -0.000351324 -0.003581233 7 1 -0.000875856 0.000098945 0.000059722 8 1 -0.000709801 0.000119896 -0.000313601 9 6 0.000245773 0.000335007 0.001512255 10 1 -0.000683710 -0.000393196 -0.000205426 11 6 0.017554530 -0.000376639 0.003582549 12 1 0.000876199 0.000097833 -0.000059383 13 1 0.000710277 0.000118608 0.000313726 14 6 -0.027674762 0.000200275 -0.005577468 15 1 -0.003578257 -0.000176862 -0.000853526 16 1 -0.000559220 0.000209289 0.000395291 ------------------------------------------------------------------- Cartesian Forces: Max 0.027674762 RMS 0.006881723 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 = 0.000004336 at pt 33 Maximum DWI gradient std dev = 0.004927788 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.51405 # 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 1.410729 0.030306 -0.286455 2 1 0 1.843349 -0.003211 -1.270800 3 6 0 1.193100 1.195899 0.295400 4 1 0 1.466966 2.126387 -0.166455 5 1 0 0.784838 1.269257 1.282288 6 6 0 0.786289 -1.228450 0.222928 7 1 0 1.253839 -2.115586 -0.185800 8 1 0 0.821010 -1.284664 1.303791 9 6 0 -1.410700 0.032428 0.286460 10 1 0 -1.843382 -0.000383 1.270801 11 6 0 -0.788175 -1.227289 -0.222880 12 1 0 -1.257044 -2.113710 0.185887 13 1 0 -0.822988 -1.283492 -1.303741 14 6 0 -1.191247 1.197651 -0.295450 15 1 0 -1.463673 2.128593 0.166342 16 1 0 -0.782866 1.270313 -1.282339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320805 2.076938 0.000000 4 H 2.100266 2.428256 1.074300 0.000000 5 H 2.094682 3.042676 1.070517 1.816268 0.000000 6 C 1.494611 2.202229 2.459312 3.445268 2.713077 7 H 2.153973 2.446810 3.346816 4.247368 3.719194 8 H 2.146113 3.052183 2.703424 3.770167 2.554268 9 C 2.879010 3.607653 2.851932 3.587584 2.709576 10 H 3.607662 4.477916 3.406276 4.188945 2.918845 11 C 2.533923 3.085680 3.172681 4.041780 3.312498 12 H 3.454985 4.023503 4.119309 5.052009 4.100712 13 H 2.783959 2.957965 3.573408 4.261993 3.973560 14 C 2.851851 3.406193 2.456464 2.818739 2.529683 15 H 3.587481 4.188837 2.818690 2.949475 2.653223 16 H 2.709476 2.918733 2.529672 2.653263 3.005829 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759731 0.000000 9 C 2.533893 3.454962 2.783922 0.000000 10 H 3.085670 4.023500 2.957947 1.075740 0.000000 11 C 1.636363 2.227166 2.218895 1.494608 2.202236 12 H 2.227166 2.538245 2.501066 2.153981 2.446831 13 H 2.218901 2.501077 3.082525 2.146111 3.052186 14 C 3.172591 4.119225 3.573324 1.320804 2.076946 15 H 4.041691 5.051923 4.261911 2.100271 2.428280 16 H 3.312385 4.100595 3.973462 2.094675 3.042677 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082881 1.759732 0.000000 14 C 2.459282 3.346808 2.703393 0.000000 15 H 3.445248 4.247376 3.770138 1.074300 0.000000 16 H 2.713023 3.719159 2.554209 1.070516 1.816265 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): 4.5674475 3.9152628 2.4178992 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 231.1257998216 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.661869276 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.84D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000379255 -0.000132940 -0.001176712 2 1 0.000647354 -0.000437444 0.000207832 3 6 0.024970109 -0.000097939 0.004755053 4 1 0.003565360 -0.000323802 0.000841100 5 1 0.000794247 0.000287050 -0.000281578 6 6 -0.011851471 0.000425569 -0.002223227 7 1 -0.000642408 0.000082825 0.000092939 8 1 -0.000565717 0.000179855 -0.000194786 9 6 -0.000378456 -0.000130872 0.001175106 10 1 -0.000647746 -0.000436377 -0.000207845 11 6 0.011854883 0.000408609 0.002224335 12 1 0.000642691 0.000082030 -0.000092668 13 1 0.000566265 0.000178822 0.000194885 14 6 -0.024973979 -0.000056148 -0.004755265 15 1 -0.003566166 -0.000318219 -0.000840687 16 1 -0.000794221 0.000288981 0.000281517 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973979 RMS 0.005806504 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 = 0.000002421 at pt 33 Maximum DWI gradient std dev = 0.005025658 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.82802 # 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 1.411635 0.029932 -0.287619 2 1 0 1.852159 -0.009170 -1.268272 3 6 0 1.220643 1.195627 0.300412 4 1 0 1.515281 2.122475 -0.156078 5 1 0 0.796235 1.273320 1.280199 6 6 0 0.775192 -1.227657 0.221024 7 1 0 1.246746 -2.114638 -0.184203 8 1 0 0.814519 -1.281810 1.302077 9 6 0 -1.411606 0.032058 0.287622 10 1 0 -1.852198 -0.006328 1.268272 11 6 0 -0.777073 -1.226511 -0.220976 12 1 0 -1.249948 -2.112769 0.184294 13 1 0 -0.816490 -1.280649 -1.302026 14 6 0 -1.218795 1.197425 -0.300462 15 1 0 -1.511998 2.124756 0.155969 16 1 0 -0.794262 1.274403 -1.280251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.319508 2.076323 0.000000 4 H 2.099233 2.427833 1.074356 0.000000 5 H 2.093510 3.042115 1.070580 1.816860 0.000000 6 C 1.498436 2.205124 2.465164 3.451568 2.716096 7 H 2.153384 2.444325 3.345652 4.245707 3.718292 8 H 2.145775 3.050083 2.702955 3.769143 2.555289 9 C 2.881249 3.615891 2.877983 3.624000 2.720386 10 H 3.615898 4.489580 3.438575 4.230897 2.941401 11 C 2.524587 3.080846 3.182683 4.058917 3.313304 12 H 3.449333 4.019720 4.130713 5.069481 4.105299 13 H 2.776903 2.956262 3.584642 4.281543 3.973856 14 C 2.877910 3.438501 2.512351 2.889937 2.562146 15 H 3.623905 4.230798 2.889891 3.043320 2.704954 16 H 2.720296 2.941300 2.562136 2.704992 3.014230 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757684 0.000000 9 C 2.524559 3.449312 2.776869 0.000000 10 H 3.080836 4.019715 2.956244 1.075765 0.000000 11 C 1.613968 2.210422 2.203614 1.498432 2.205131 12 H 2.210422 2.523742 2.490373 2.153391 2.444342 13 H 2.203620 2.490383 3.072710 2.145773 3.050085 14 C 3.182602 4.130638 3.584565 1.319507 2.076330 15 H 4.058835 5.069403 4.281464 2.099237 2.427853 16 H 3.313203 4.105195 3.973766 2.093504 3.042116 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757685 0.000000 14 C 2.465138 3.345646 2.702930 0.000000 15 H 3.451550 4.245715 3.769120 1.074356 0.000000 16 H 2.716051 3.718262 2.555241 1.070579 1.816858 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): 4.5705815 3.8672975 2.4008465 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 230.8106756823 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.665611277 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.001199025 -0.000352860 -0.000828722 2 1 0.000595208 -0.000438351 0.000192100 3 6 0.022280244 -0.000331478 0.003894714 4 1 0.003343892 -0.000444555 0.000772632 5 1 0.000949156 0.000322935 -0.000184414 6 6 -0.007270255 0.000925114 -0.001065764 7 1 -0.000405619 0.000074920 0.000139296 8 1 -0.000401213 0.000225763 -0.000090560 9 6 -0.001198644 -0.000349694 0.000827395 10 1 -0.000595680 -0.000437384 -0.000192123 11 6 0.007274051 0.000914893 0.001066684 12 1 0.000405858 0.000074453 -0.000139082 13 1 0.000401801 0.000225018 0.000090636 14 6 -0.022283924 -0.000294407 -0.003894849 15 1 -0.003344921 -0.000439344 -0.000772325 16 1 -0.000948981 0.000324978 0.000184383 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283924 RMS 0.004928161 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.005249929 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 3.14198 # 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 1.413787 0.029267 -0.288531 2 1 0 1.861423 -0.015814 -1.265727 3 6 0 1.248786 1.195031 0.305123 4 1 0 1.566460 2.117012 -0.145785 5 1 0 0.811310 1.278231 1.278821 6 6 0 0.767581 -1.226229 0.220166 7 1 0 1.241846 -2.113598 -0.181622 8 1 0 0.809358 -1.277928 1.301409 9 6 0 -1.413758 0.031397 0.288533 10 1 0 -1.861469 -0.012957 1.265726 11 6 0 -0.769457 -1.225094 -0.220116 12 1 0 -1.245044 -2.111734 0.181716 13 1 0 -0.811320 -1.276777 -1.301356 14 6 0 -1.246943 1.196875 -0.305174 15 1 0 -1.563191 2.119372 0.145681 16 1 0 -0.809334 1.279345 -1.278874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318581 2.075822 0.000000 4 H 2.098181 2.426977 1.074376 0.000000 5 H 2.092722 3.041712 1.070699 1.817500 0.000000 6 C 1.500874 2.206688 2.470076 3.456788 2.719372 7 H 2.152408 2.441281 3.344247 4.243196 3.717897 8 H 2.145227 3.047943 2.702075 3.767385 2.556260 9 C 2.885830 3.625570 2.905763 3.663348 2.736091 10 H 3.625577 4.502020 3.472130 4.275492 2.968348 11 C 2.518860 3.078504 3.194712 4.078198 3.318475 12 H 3.445926 4.017227 4.143563 5.088625 4.113892 13 H 2.771762 2.955478 3.596477 4.301974 3.977224 14 C 2.905697 3.472063 2.569267 2.964337 2.598474 15 H 3.663261 4.275403 2.964295 3.143195 2.762206 16 H 2.736009 2.968258 2.598464 2.762240 3.027919 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083284 1.756351 0.000000 9 C 2.518836 3.445907 2.771731 0.000000 10 H 3.078495 4.017222 2.955460 1.075788 0.000000 11 C 1.598854 2.199150 2.193282 1.500871 2.206693 12 H 2.199150 2.513293 2.483851 2.152414 2.441296 13 H 2.193288 2.483860 3.066102 2.145226 3.047945 14 C 3.194640 4.143497 3.596406 1.318581 2.075828 15 H 4.078124 5.088555 4.301900 2.098185 2.426994 16 H 3.318386 4.113801 3.977143 2.092717 3.041713 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083284 1.756352 0.000000 14 C 2.470053 3.344243 2.702055 0.000000 15 H 3.456772 4.243204 3.767367 1.074376 0.000000 16 H 2.719333 3.717874 2.556222 1.070698 1.817499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762216 3.8100082 2.3808621 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 230.4021014373 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668863869 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.002012560 -0.000439233 -0.000522321 2 1 0.000538853 -0.000413333 0.000164375 3 6 0.019749658 -0.000497818 0.003093783 4 1 0.002992666 -0.000513999 0.000667343 5 1 0.001027761 0.000320333 -0.000109305 6 6 -0.004237136 0.001202491 -0.000264655 7 1 -0.000233792 0.000068389 0.000182002 8 1 -0.000275765 0.000254177 -0.000018422 9 6 -0.002012387 -0.000434968 0.000521255 10 1 -0.000539356 -0.000412469 -0.000164413 11 6 0.004241013 0.001196751 0.000265410 12 1 0.000233994 0.000068158 -0.000181837 13 1 0.000276363 0.000253661 0.000018479 14 6 -0.019753102 -0.000465159 -0.003093866 15 1 -0.002993816 -0.000509372 -0.000667128 16 1 -0.001027514 0.000322392 0.000109300 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753102 RMS 0.004259659 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 = 0.000000103 at pt 78 Maximum DWI gradient std dev = 0.005698300 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.45607 # 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 1.417352 0.028396 -0.289168 2 1 0 1.870951 -0.022864 -1.263334 3 6 0 1.277164 1.194137 0.309403 4 1 0 1.618189 2.110313 -0.136196 5 1 0 0.829488 1.283563 1.278081 6 6 0 0.762507 -1.224280 0.220162 7 1 0 1.238611 -2.112516 -0.177997 8 1 0 0.805196 -1.273123 1.301618 9 6 0 -1.417322 0.030533 0.289168 10 1 0 -1.871006 -0.019991 1.263332 11 6 0 -0.764377 -1.223152 -0.220111 12 1 0 -1.241806 -2.110656 0.178093 13 1 0 -0.807146 -1.271980 -1.301565 14 6 0 -1.275326 1.196028 -0.309454 15 1 0 -1.614936 2.112754 0.136095 16 1 0 -0.827508 1.284713 -1.278134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317912 2.075374 0.000000 4 H 2.097168 2.425854 1.074353 0.000000 5 H 2.092199 3.041412 1.070863 1.818171 0.000000 6 C 1.502477 2.207444 2.474182 3.461025 2.722675 7 H 2.151235 2.438126 3.342604 4.240060 3.717647 8 H 2.144595 3.045975 2.700855 3.765091 2.556910 9 C 2.893069 3.636736 2.935070 3.704152 2.756118 10 H 3.636742 4.515118 3.506432 4.321036 2.998690 11 C 2.516164 3.077979 3.208046 4.098249 3.326952 12 H 3.444560 4.015699 4.157416 5.108319 4.125646 13 H 2.768450 2.955327 3.608504 4.322064 3.982957 14 C 2.935011 3.506372 2.626442 3.039468 2.637836 15 H 3.704074 4.320957 3.039431 3.244572 2.822570 16 H 2.756044 2.998608 2.637825 2.822599 3.046288 6 7 8 9 10 6 C 0.000000 7 H 1.083591 0.000000 8 H 1.083400 1.755474 0.000000 9 C 2.516142 3.444543 2.768422 0.000000 10 H 3.077971 4.015695 2.955311 1.075815 0.000000 11 C 1.589092 2.191963 2.186713 1.502474 2.207448 12 H 2.191963 2.505847 2.480723 2.151240 2.438138 13 H 2.186718 2.480731 3.062060 2.144595 3.045976 14 C 3.207982 4.157358 3.608440 1.317911 2.075378 15 H 4.098182 5.108257 4.321996 2.097171 2.425868 16 H 3.326873 4.125568 3.982884 2.092196 3.041413 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755475 0.000000 14 C 2.474163 3.342602 2.700841 0.000000 15 H 3.461012 4.240068 3.765078 1.074353 0.000000 16 H 2.722643 3.717629 2.556881 1.070863 1.818169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841509 3.7462533 2.3587232 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 229.9223803623 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.671715086 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.002641137 -0.000477473 -0.000281954 2 1 0.000483443 -0.000379894 0.000133855 3 6 0.017442210 -0.000604197 0.002404830 4 1 0.002599358 -0.000528933 0.000547612 5 1 0.001045423 0.000293870 -0.000057324 6 6 -0.002510191 0.001349577 0.000219979 7 1 -0.000139533 0.000060653 0.000213698 8 1 -0.000204316 0.000267982 0.000024152 9 6 -0.002641116 -0.000472386 0.000281121 10 1 -0.000483949 -0.000379127 -0.000133902 11 6 0.002513990 0.001346394 -0.000219366 12 1 0.000139701 0.000060547 -0.000213574 13 1 0.000204904 0.000267610 -0.000024109 14 6 -0.017445384 -0.000575539 -0.002404881 15 1 -0.002600521 -0.000524952 -0.000547475 16 1 -0.001045157 0.000295868 0.000057339 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445384 RMS 0.003735933 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006135799 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 3.77029 # 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 1.422262 0.027346 -0.289544 2 1 0 1.880599 -0.030217 -1.261175 3 6 0 1.305575 1.192981 0.313199 4 1 0 1.669037 2.102740 -0.127667 5 1 0 0.850172 1.288994 1.277853 6 6 0 0.758975 -1.221871 0.220813 7 1 0 1.236256 -2.111453 -0.173336 8 1 0 0.801452 -1.267482 1.302511 9 6 0 -1.422233 0.029492 0.289543 10 1 0 -1.880665 -0.027329 1.261173 11 6 0 -0.760839 -1.220747 -0.220761 12 1 0 -1.239448 -2.109594 0.173434 13 1 0 -0.803391 -1.266345 -1.302457 14 6 0 -1.303742 1.194919 -0.313250 15 1 0 -1.665804 2.105259 0.127568 16 1 0 -0.848186 1.290183 -1.277906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317430 2.074975 0.000000 4 H 2.096274 2.424686 1.074304 0.000000 5 H 2.091836 3.041178 1.071060 1.818848 0.000000 6 C 1.503647 2.207797 2.477663 3.464489 2.725820 7 H 2.150014 2.435183 3.340779 4.236603 3.717264 8 H 2.143974 3.044318 2.699399 3.762513 2.557059 9 C 2.902843 3.649245 2.965670 3.745446 2.779734 10 H 3.649252 4.528725 3.541177 4.366515 3.031576 11 C 2.515630 3.078477 3.221996 4.118073 3.337664 12 H 3.444642 4.014549 4.171771 5.127738 4.139644 13 H 2.766434 2.955253 3.620272 4.340941 3.990242 14 C 2.965618 3.541123 2.683464 3.113840 2.679516 15 H 3.745378 4.366445 3.113808 3.344595 2.884368 16 H 2.779667 3.031501 2.679505 2.884391 3.068603 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083493 1.754841 0.000000 9 C 2.515611 3.444628 2.766409 0.000000 10 H 3.078470 4.014546 2.955239 1.075850 0.000000 11 C 1.582663 2.187234 2.182497 1.503645 2.207800 12 H 2.187234 2.499872 2.479766 2.150018 2.435192 13 H 2.182502 2.479773 3.059637 2.143974 3.044319 14 C 3.221940 4.171721 3.620213 1.317429 2.074978 15 H 4.118014 5.127685 4.340878 2.096276 2.424697 16 H 3.337594 4.139576 3.990176 2.091834 3.041179 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083493 1.754841 0.000000 14 C 2.477648 3.340778 2.699390 0.000000 15 H 3.464478 4.236610 3.762505 1.074303 0.000000 16 H 2.725794 3.717251 2.557038 1.071059 1.818847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941994 3.6787725 2.3352403 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 229.3988361072 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.674225820 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.003010998 -0.000504144 -0.000106773 2 1 0.000428594 -0.000347776 0.000106471 3 6 0.015365986 -0.000671813 0.001836219 4 1 0.002222588 -0.000507782 0.000431621 5 1 0.001021554 0.000258010 -0.000024466 6 6 -0.001602591 0.001430084 0.000507732 7 1 -0.000098483 0.000052916 0.000236005 8 1 -0.000172747 0.000273344 0.000048265 9 6 -0.003011126 -0.000498625 0.000106140 10 1 -0.000429089 -0.000347104 -0.000106523 11 6 0.001606245 0.001428238 -0.000507242 12 1 0.000098621 0.000052856 -0.000235915 13 1 0.000173317 0.000273049 -0.000048233 14 6 -0.015368881 -0.000646736 -0.001836252 15 1 -0.002223689 -0.000504412 -0.000431542 16 1 -0.001021298 0.000259896 0.000024493 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368881 RMS 0.003298704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006334195 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.08459 # 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 1.428309 0.026109 -0.289691 2 1 0 1.890209 -0.037883 -1.259276 3 6 0 1.333925 1.191586 0.316500 4 1 0 1.718368 2.094556 -0.120356 5 1 0 0.872882 1.294350 1.278017 6 6 0 0.756288 -1.219019 0.222008 7 1 0 1.234199 -2.110434 -0.167607 8 1 0 0.797626 -1.261010 1.303978 9 6 0 -1.428280 0.028266 0.289689 10 1 0 -1.890286 -0.034980 1.259272 11 6 0 -0.758145 -1.217898 -0.221956 12 1 0 -1.237389 -2.108576 0.167707 13 1 0 -0.799552 -1.259880 -1.303923 14 6 0 -1.332098 1.193570 -0.316551 15 1 0 -1.715154 2.097152 0.120259 16 1 0 -0.870890 1.295580 -1.278069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317085 2.074637 0.000000 4 H 2.095539 2.423627 1.074242 0.000000 5 H 2.091564 3.040996 1.071278 1.819512 0.000000 6 C 1.504590 2.207954 2.480646 3.467361 2.728693 7 H 2.148813 2.432603 3.338808 4.233036 3.716575 8 H 2.143412 3.043032 2.697769 3.759830 2.556600 9 C 2.914753 3.662791 2.997300 3.786699 2.806262 10 H 3.662798 4.542603 3.576146 4.411426 3.066360 11 C 2.516490 3.079326 3.236094 4.137124 3.349859 12 H 3.445582 4.013218 4.186271 5.146436 4.155230 13 H 2.765103 2.954672 3.631416 4.358095 3.998442 14 C 2.997254 3.576097 2.740152 3.186787 2.723001 15 H 3.786639 4.411364 3.186761 3.441944 2.946663 16 H 2.806201 3.066292 2.722990 2.946679 3.094239 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083573 1.754331 0.000000 9 C 2.516474 3.445570 2.765081 0.000000 10 H 3.079322 4.013216 2.954661 1.075891 0.000000 11 C 1.578168 2.183807 2.179623 1.504588 2.207957 12 H 2.183806 2.494231 2.480074 2.148816 2.432610 13 H 2.179627 2.480080 3.058124 2.143413 3.043033 14 C 3.236045 4.186228 3.631364 1.317085 2.074640 15 H 4.137072 5.146390 4.358039 2.095541 2.423635 16 H 3.349798 4.155172 3.998383 2.091562 3.040996 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083573 1.754331 0.000000 14 C 2.480634 3.338809 2.697763 0.000000 15 H 3.467352 4.233043 3.759825 1.074242 0.000000 16 H 2.728673 3.716566 2.556586 1.071277 1.819511 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): 4.6062858 3.6096073 2.3110678 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 228.8542590518 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.676439487 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003137212 -0.000524867 0.000015748 2 1 0.000372601 -0.000319193 0.000083634 3 6 0.013509148 -0.000713518 0.001375714 4 1 0.001887761 -0.000470099 0.000328863 5 1 0.000973282 0.000221761 -0.000004824 6 6 -0.001127720 0.001468313 0.000695844 7 1 -0.000082970 0.000046804 0.000253267 8 1 -0.000162917 0.000275220 0.000062846 9 6 -0.003137481 -0.000519284 -0.000016214 10 1 -0.000373077 -0.000318614 -0.000083684 11 6 0.001131194 0.001467144 -0.000695459 12 1 0.000083085 0.000046752 -0.000253206 13 1 0.000163466 0.000274963 -0.000062824 14 6 -0.013511774 -0.000691626 -0.001375738 15 1 -0.001888763 -0.000467262 -0.000328824 16 1 -0.000973047 0.000223507 0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511774 RMS 0.002917374 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 = 0.006343453 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.39892 # 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 1.435226 0.024674 -0.289638 2 1 0 1.899567 -0.045896 -1.257651 3 6 0 1.362169 1.189965 0.319319 4 1 0 1.765994 2.085919 -0.114326 5 1 0 0.897290 1.299564 1.278486 6 6 0 0.754039 -1.215736 0.223726 7 1 0 1.232155 -2.109459 -0.160702 8 1 0 0.793372 -1.253647 1.305993 9 6 0 -1.435198 0.026843 0.289635 10 1 0 -1.899656 -0.042979 1.257646 11 6 0 -0.755889 -1.214617 -0.223673 12 1 0 -1.235342 -2.107602 0.160803 13 1 0 -0.795283 -1.252524 -1.305938 14 6 0 -1.360347 1.191995 -0.319370 15 1 0 -1.762801 2.088587 0.114231 16 1 0 -0.895292 1.300837 -1.278538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316840 2.074363 0.000000 4 H 2.094963 2.422740 1.074177 0.000000 5 H 2.091347 3.040857 1.071506 1.820145 0.000000 6 C 1.505382 2.207994 2.483214 3.469763 2.731258 7 H 2.147646 2.430438 3.336693 4.229459 3.715485 8 H 2.142923 3.042138 2.695978 3.757127 2.555473 9 C 2.928293 3.676961 3.029686 3.827611 2.835162 10 H 3.676969 4.556404 3.611109 4.455502 3.102540 11 C 2.518169 3.080010 3.250080 4.155163 3.363121 12 H 3.446945 4.011271 4.200730 5.164235 4.172063 13 H 2.763923 2.953049 3.641676 4.373245 4.007143 14 C 3.029645 3.611064 2.796430 3.258090 2.767966 15 H 3.827561 4.455447 3.258070 3.536189 3.009008 16 H 2.835106 3.102477 2.767954 3.009017 3.122774 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753892 0.000000 9 C 2.518156 3.446935 2.763904 0.000000 10 H 3.080008 4.011270 2.953042 1.075938 0.000000 11 C 1.574817 2.181060 2.177524 1.505380 2.207996 12 H 2.181060 2.488354 2.481205 2.147649 2.430442 13 H 2.177527 2.481211 3.057124 2.142924 3.042138 14 C 3.250038 4.200694 3.641631 1.316840 2.074366 15 H 4.155120 5.164197 4.373196 2.094964 2.422746 16 H 3.363068 4.172014 4.007091 2.091345 3.040858 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753892 0.000000 14 C 2.483205 3.336694 2.695975 0.000000 15 H 3.469756 4.229466 3.757125 1.074177 0.000000 16 H 2.731242 3.715480 2.555465 1.071506 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203410 3.5401484 2.2866812 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 228.3046585132 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.678390911 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003074709 -0.000535733 0.000100211 2 1 0.000314867 -0.000293159 0.000064604 3 6 0.011855856 -0.000734801 0.001006570 4 1 0.001599751 -0.000427659 0.000241850 5 1 0.000913126 0.000188988 0.000006644 6 6 -0.000866247 0.001469876 0.000835910 7 1 -0.000076289 0.000042832 0.000268285 8 1 -0.000162909 0.000275766 0.000072333 9 6 -0.003075097 -0.000530371 -0.000100540 10 1 -0.000315316 -0.000292672 -0.000064647 11 6 0.000869504 0.001469049 -0.000835615 12 1 0.000076387 0.000042776 -0.000268247 13 1 0.000163438 0.000275527 -0.000072318 14 6 -0.011858224 -0.000715731 -0.001006590 15 1 -0.001600639 -0.000425273 -0.000241836 16 1 -0.000912917 0.000190586 -0.000006614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858224 RMS 0.002578245 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 = 0.006288431 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.71327 # 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 1.442743 0.023038 -0.289408 2 1 0 1.908404 -0.054271 -1.256327 3 6 0 1.390282 1.188129 0.321675 4 1 0 1.811920 2.076914 -0.109606 5 1 0 0.923199 1.304627 1.279217 6 6 0 0.752000 -1.212043 0.225993 7 1 0 1.230034 -2.108515 -0.152467 8 1 0 0.788454 -1.245303 1.308581 9 6 0 -1.442717 0.025220 0.289404 10 1 0 -1.908506 -0.051339 1.256322 11 6 0 -0.753841 -1.210926 -0.225939 12 1 0 -1.233218 -2.106661 0.152569 13 1 0 -0.790350 -1.244186 -1.308525 14 6 0 -1.388466 1.190204 -0.321726 15 1 0 -1.808748 2.079652 0.109511 16 1 0 -0.921196 1.305945 -1.279269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074150 0.000000 4 H 2.094522 2.422029 1.074113 0.000000 5 H 2.091167 3.040759 1.071739 1.820737 0.000000 6 C 1.506051 2.207936 2.485435 3.471785 2.733536 7 H 2.146513 2.428707 3.334420 4.225902 3.713947 8 H 2.142511 3.041644 2.694025 3.754445 2.553656 9 C 2.942943 3.691290 3.062561 3.867986 2.866038 10 H 3.691299 4.569707 3.645799 4.498532 3.139701 11 C 2.520254 3.080114 3.263834 4.172116 3.377272 12 H 3.448439 4.008377 4.215091 5.181109 4.190030 13 H 2.762456 2.949898 3.650872 4.386219 4.016106 14 C 3.062526 3.645758 2.852263 3.327719 2.814233 15 H 3.867944 4.498484 3.327704 3.627292 3.071223 16 H 2.865987 3.139642 2.814219 3.071225 3.153989 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753508 0.000000 9 C 2.520243 3.448431 2.762440 0.000000 10 H 3.080114 4.008378 2.949894 1.075988 0.000000 11 C 1.572197 2.178721 2.175916 1.506050 2.207938 12 H 2.178721 2.482068 2.483035 2.146516 2.428710 13 H 2.175919 2.483039 3.056447 2.142512 3.041644 14 C 3.263799 4.215061 3.650832 1.316666 2.074152 15 H 4.172080 5.181078 4.386177 2.094523 2.422034 16 H 3.377227 4.189989 4.016059 2.091166 3.040760 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753508 0.000000 14 C 2.485428 3.334423 2.694025 0.000000 15 H 3.471780 4.225908 3.754445 1.074113 0.000000 16 H 2.733524 3.713945 2.553653 1.071739 1.820736 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): 4.6362559 3.4713363 2.2624163 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 227.7605035300 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.680110086 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.002883915 -0.000533611 0.000159120 2 1 0.000256246 -0.000268359 0.000048518 3 6 0.010389467 -0.000739401 0.000713256 4 1 0.001354828 -0.000385722 0.000169691 5 1 0.000849087 0.000160525 0.000013282 6 6 -0.000712336 0.001438340 0.000947747 7 1 -0.000071585 0.000040871 0.000281583 8 1 -0.000166516 0.000275140 0.000078149 9 6 -0.002884386 -0.000528658 -0.000159340 10 1 -0.000256660 -0.000267964 -0.000048550 11 6 0.000715344 0.001437680 -0.000947530 12 1 0.000071671 0.000040808 -0.000281563 13 1 0.000167024 0.000274906 -0.000078140 14 6 -0.010391590 -0.000722821 -0.000713274 15 1 -0.001355604 -0.000383711 -0.000169691 16 1 -0.000848905 0.000161976 -0.000013257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391590 RMS 0.002274897 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 = 0.006258221 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.02763 # 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 1.450611 0.021208 -0.289014 2 1 0 1.916428 -0.062991 -1.255341 3 6 0 1.418248 1.186091 0.323591 4 1 0 1.856206 2.067593 -0.106216 5 1 0 0.950511 1.309549 1.280202 6 6 0 0.750036 -1.207973 0.228853 7 1 0 1.227841 -2.107590 -0.142743 8 1 0 0.782708 -1.235892 1.311777 9 6 0 -1.450587 0.023403 0.289010 10 1 0 -1.916544 -0.060048 1.255335 11 6 0 -0.751869 -1.206858 -0.228799 12 1 0 -1.231024 -2.105737 0.142845 13 1 0 -0.784586 -1.234783 -1.311720 14 6 0 -1.416438 1.188210 -0.323642 15 1 0 -1.853054 2.070398 0.106122 16 1 0 -0.948502 1.310914 -1.280252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073986 0.000000 4 H 2.094186 2.421468 1.074051 0.000000 5 H 2.091019 3.040697 1.071972 1.821281 0.000000 6 C 1.506611 2.207779 2.487373 3.473502 2.735588 7 H 2.145414 2.427429 3.331975 4.222361 3.711944 8 H 2.142178 3.041564 2.691918 3.751815 2.551162 9 C 2.958220 3.705304 3.095683 3.907658 2.898604 10 H 3.705313 4.582049 3.679924 4.540299 3.177486 11 C 2.522437 3.079290 3.277308 4.187972 3.392269 12 H 3.449864 4.004271 4.229355 5.197086 4.209140 13 H 2.760353 2.944784 3.658873 4.396898 4.025202 14 C 3.095652 3.679886 2.907638 3.395701 2.861728 15 H 3.907623 4.540257 3.395690 3.715334 3.133263 16 H 2.898558 3.177430 2.861713 3.133259 3.187817 6 7 8 9 10 6 C 0.000000 7 H 1.084294 0.000000 8 H 1.083776 1.753176 0.000000 9 C 2.522428 3.449858 2.760340 0.000000 10 H 3.079292 4.004273 2.944784 1.076040 0.000000 11 C 1.570084 2.176689 2.174659 1.506611 2.207780 12 H 2.176689 2.475395 2.485588 2.145416 2.427430 13 H 2.174661 2.485591 3.056002 2.142178 3.041563 14 C 3.277278 4.229330 3.658840 1.316543 2.073987 15 H 4.187942 5.197060 4.396863 2.094187 2.421471 16 H 3.392230 4.209105 4.025161 2.091019 3.040698 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083776 1.753177 0.000000 14 C 2.487368 3.331978 2.691920 0.000000 15 H 3.473498 4.222366 3.751816 1.074051 0.000000 16 H 2.735580 3.711944 2.551163 1.071972 1.821281 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): 4.6538840 3.4038253 2.2385150 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 227.2286788824 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.681623639 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.08D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616536 -0.000518048 0.000201411 2 1 0.000198575 -0.000243996 0.000035070 3 6 0.009092876 -0.000731536 0.000482847 4 1 0.001147165 -0.000346277 0.000110646 5 1 0.000785622 0.000135877 0.000016891 6 6 -0.000616486 0.001379895 0.001035661 7 1 -0.000067109 0.000040731 0.000292324 8 1 -0.000170540 0.000272728 0.000080363 9 6 -0.002617054 -0.000513614 -0.000201545 10 1 -0.000198949 -0.000243690 -0.000035090 11 6 0.000619223 0.001379307 -0.001035513 12 1 0.000067188 0.000040663 -0.000292316 13 1 0.000171027 0.000272492 -0.000080360 14 6 -0.009094771 -0.000717143 -0.000482864 15 1 -0.001147836 -0.000344579 -0.000110652 16 1 -0.000785467 0.000137190 -0.000016874 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094771 RMS 0.002003677 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006315360 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.34199 # 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 1.458608 0.019196 -0.288462 2 1 0 1.923352 -0.072016 -1.254731 3 6 0 1.446052 1.183859 0.325095 4 1 0 1.898917 2.057992 -0.104167 5 1 0 0.979180 1.314339 1.281451 6 6 0 0.748057 -1.203562 0.232345 7 1 0 1.225608 -2.106665 -0.131408 8 1 0 0.776019 -1.225359 1.315601 9 6 0 -1.458586 0.021405 0.288458 10 1 0 -1.923481 -0.069061 1.254724 11 6 0 -0.749882 -1.202449 -0.232290 12 1 0 -1.228789 -2.104815 0.131511 13 1 0 -0.777879 -1.224260 -1.315545 14 6 0 -1.444248 1.186022 -0.325146 15 1 0 -1.895786 2.060862 0.104072 16 1 0 -0.977165 1.315751 -1.281502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316453 2.073858 0.000000 4 H 2.093926 2.421019 1.073993 0.000000 5 H 2.090902 3.040668 1.072200 1.821777 0.000000 6 C 1.507070 2.207512 2.489093 3.474976 2.737494 7 H 2.144351 2.426623 3.329346 4.218822 3.709470 8 H 2.141930 3.041904 2.689680 3.749271 2.548040 9 C 2.973695 3.718557 3.128828 3.946476 2.932647 10 H 3.718567 4.592983 3.713189 4.580575 3.215580 11 C 2.524480 3.077246 3.290482 4.202741 3.408121 12 H 3.451072 3.998740 4.243539 5.212202 4.229433 13 H 2.757346 2.937347 3.665597 4.405207 4.034368 14 C 3.128802 3.713154 2.962541 3.462068 2.910433 15 H 3.946447 4.580538 3.462061 3.800413 3.195144 16 H 2.932605 3.215527 2.910417 3.195135 3.224285 6 7 8 9 10 6 C 0.000000 7 H 1.084420 0.000000 8 H 1.083836 1.752902 0.000000 9 C 2.524474 3.451068 2.757336 0.000000 10 H 3.077250 3.998744 2.937351 1.076096 0.000000 11 C 1.568345 2.174935 2.173675 1.507070 2.207513 12 H 2.174935 2.468439 2.488929 2.144353 2.426623 13 H 2.173676 2.488931 3.055736 2.141930 3.041902 14 C 3.290457 4.243519 3.665569 1.316453 2.073859 15 H 4.202717 5.212182 4.405178 2.093926 2.421021 16 H 3.408088 4.229404 4.034332 2.090902 3.040668 11 12 13 14 15 11 C 0.000000 12 H 1.084420 0.000000 13 H 1.083836 1.752902 0.000000 14 C 2.489089 3.329349 2.689683 0.000000 15 H 3.474973 4.218827 3.749274 1.073993 0.000000 16 H 2.737487 3.709473 2.548044 1.072199 1.821777 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): 4.6730692 3.3380803 2.2151574 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 226.7139402406 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.682955481 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.02D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.05D-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 0.002312786 -0.000490203 0.000232389 2 1 0.000144083 -0.000219738 0.000024427 3 6 0.007949071 -0.000715535 0.000305066 4 1 0.000971242 -0.000310073 0.000063248 5 1 0.000724743 0.000114168 0.000018210 6 6 -0.000553468 0.001302087 0.001097972 7 1 -0.000062951 0.000042286 0.000299238 8 1 -0.000173097 0.000267851 0.000078676 9 6 -0.002313314 -0.000486331 -0.000232458 10 1 -0.000144415 -0.000219515 -0.000024436 11 6 0.000555926 0.001301520 -0.001097881 12 1 0.000063026 0.000042213 -0.000299239 13 1 0.000173559 0.000267613 -0.000078675 14 6 -0.007950759 -0.000703057 -0.000305081 15 1 -0.000971818 -0.000308636 -0.000063254 16 1 -0.000724614 0.000115352 -0.000018201 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950759 RMS 0.001761899 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 = 0.006528136 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.65635 # 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 1.466549 0.017026 -0.287751 2 1 0 1.928934 -0.081276 -1.254522 3 6 0 1.473678 1.181439 0.326219 4 1 0 1.940117 2.048138 -0.103443 5 1 0 1.009174 1.318987 1.282986 6 6 0 0.746002 -1.198848 0.236483 7 1 0 1.223362 -2.105717 -0.118408 8 1 0 0.768330 -1.213690 1.320045 9 6 0 -1.466530 0.019248 0.287747 10 1 0 -1.929077 -0.078313 1.254515 11 6 0 -0.747818 -1.197738 -0.236428 12 1 0 -1.226541 -2.103869 0.118510 13 1 0 -0.770170 -1.212602 -1.319989 14 6 0 -1.471879 1.183645 -0.326271 15 1 0 -1.937005 2.051070 0.103349 16 1 0 -1.007153 1.320447 -1.283037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073754 0.000000 4 H 2.093717 2.420643 1.073937 0.000000 5 H 2.090816 3.040665 1.072421 1.822225 0.000000 6 C 1.507435 2.207123 2.490649 3.476259 2.739329 7 H 2.143328 2.426303 3.326522 4.215266 3.706531 8 H 2.141771 3.042657 2.687350 3.746855 2.544373 9 C 2.989006 3.730667 3.161802 3.984303 2.967984 10 H 3.730678 4.602123 3.745324 4.619146 3.253702 11 C 2.526204 3.073761 3.303347 4.216442 3.424842 12 H 3.451952 3.991631 4.257648 5.226484 4.250925 13 H 2.753255 2.927344 3.671006 4.411129 4.043573 14 C 3.161779 3.745291 3.016961 3.526856 2.960346 15 H 3.984279 4.619113 3.526853 3.882634 3.256910 16 H 2.967946 3.253652 2.960330 3.256897 3.263441 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752687 0.000000 9 C 2.526200 3.451949 2.753248 0.000000 10 H 3.073767 3.991636 2.927351 1.076155 0.000000 11 C 1.566890 2.173455 2.172917 1.507434 2.207124 12 H 2.173455 2.461332 2.493113 2.143329 2.426302 13 H 2.172918 2.493115 3.055612 2.141772 3.042655 14 C 3.303326 4.257632 3.670982 1.316385 2.073754 15 H 4.216423 5.226468 4.411105 2.093717 2.420644 16 H 3.424813 4.250901 4.043542 2.090816 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752687 0.000000 14 C 2.490647 3.326525 2.687354 0.000000 15 H 3.476257 4.215270 3.746859 1.073937 0.000000 16 H 2.739325 3.706535 2.544379 1.072420 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936715 3.2744194 2.1924763 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 226.2196387953 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 -0.000073 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) = -231.684127056 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.002002519 -0.000451755 0.000254577 2 1 0.000094920 -0.000195527 0.000016910 3 6 0.006941690 -0.000695009 0.000171850 4 1 0.000822339 -0.000277426 0.000026487 5 1 0.000666973 0.000094561 0.000017433 6 6 -0.000508543 0.001211967 0.001131416 7 1 -0.000059557 0.000045362 0.000301116 8 1 -0.000172924 0.000259989 0.000072916 9 6 -0.002003029 -0.000448440 -0.000254598 10 1 -0.000095208 -0.000195378 -0.000016910 11 6 0.000510728 0.001211398 -0.001131373 12 1 0.000059633 0.000045287 -0.000301123 13 1 0.000173359 0.000259750 -0.000072919 14 6 -0.006943198 -0.000684200 -0.000171862 15 1 -0.000822833 -0.000276208 -0.000026491 16 1 -0.000666869 0.000095629 -0.000017430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943198 RMS 0.001547092 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 = 0.006991556 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.97070 # 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 1.474291 0.014727 -0.286884 2 1 0 1.933016 -0.090681 -1.254719 3 6 0 1.501110 1.178830 0.327010 4 1 0 1.979883 2.038047 -0.103983 5 1 0 1.040445 1.323460 1.284825 6 6 0 0.743832 -1.193866 0.241249 7 1 0 1.221113 -2.104711 -0.103781 8 1 0 0.759647 -1.200923 1.325060 9 6 0 -1.474274 0.016961 0.286880 10 1 0 -1.933172 -0.087711 1.254712 11 6 0 -0.745639 -1.192758 -0.241194 12 1 0 -1.224290 -2.102866 0.103884 13 1 0 -0.761466 -1.199847 -1.325004 14 6 0 -1.499316 1.181079 -0.327061 15 1 0 -1.976790 2.041040 0.103889 16 1 0 -1.038419 1.324970 -1.284876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073661 0.000000 4 H 2.093538 2.420305 1.073886 0.000000 5 H 2.090759 3.040684 1.072632 1.822626 0.000000 6 C 1.507710 2.206603 2.492090 3.477394 2.741160 7 H 2.142345 2.426475 3.323496 4.211672 3.703137 8 H 2.141701 3.043795 2.684976 3.744605 2.540271 9 C 3.003872 3.741355 3.194442 4.021040 3.004438 10 H 3.741366 4.609194 3.776116 4.655846 3.291612 11 C 2.527488 3.068713 3.315896 4.229113 3.442409 12 H 3.452425 3.982872 4.271665 5.239952 4.273565 13 H 2.747998 2.914690 3.675119 4.414730 4.052797 14 C 3.194422 3.776086 3.070890 3.590123 3.011450 15 H 4.021021 4.655817 3.590121 3.962130 3.318619 16 H 3.004403 3.291565 3.011434 3.318603 3.305304 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083949 1.752533 0.000000 9 C 2.527485 3.452423 2.747993 0.000000 10 H 3.068719 3.982877 2.914698 1.076217 0.000000 11 C 1.565656 2.172247 2.172350 1.507710 2.206603 12 H 2.172247 2.454205 2.498155 2.142346 2.426473 13 H 2.172351 2.498156 3.055589 2.141702 3.043793 14 C 3.315879 4.271652 3.675099 1.316329 2.073661 15 H 4.229097 5.239939 4.414710 2.093538 2.420305 16 H 3.442384 4.273544 4.052770 2.090759 3.040685 11 12 13 14 15 11 C 0.000000 12 H 1.084658 0.000000 13 H 1.083949 1.752533 0.000000 14 C 2.492088 3.323500 2.684981 0.000000 15 H 3.477393 4.211675 3.744609 1.073886 0.000000 16 H 2.741158 3.703142 2.540278 1.072632 1.822626 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): 4.7155848 3.2130253 2.1705565 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 225.7479028917 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.685157341 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= 4.92D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.001706835 -0.000404440 0.000268847 2 1 0.000052809 -0.000171442 0.000012687 3 6 0.006055238 -0.000672438 0.000076737 4 1 0.000696432 -0.000248419 -0.000000402 5 1 0.000612042 0.000076431 0.000014656 6 6 -0.000472139 0.001115203 0.001133199 7 1 -0.000057198 0.000049627 0.000297006 8 1 -0.000169180 0.000248804 0.000063311 9 6 -0.001707304 -0.000401645 -0.000268834 10 1 -0.000053055 -0.000171355 -0.000012680 11 6 0.000474068 0.001114629 -0.001133193 12 1 0.000057278 0.000049548 -0.000297016 13 1 0.000169586 0.000248569 -0.000063315 14 6 -0.006056593 -0.000663081 -0.000076745 15 1 -0.000696858 -0.000247383 0.000000401 16 1 -0.000611961 0.000077393 -0.000014658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056593 RMS 0.001356681 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 = 0.007817052 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.28506 # 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 1.481738 0.012337 -0.285865 2 1 0 1.935539 -0.100121 -1.255300 3 6 0 1.528340 1.176026 0.327524 4 1 0 2.018318 2.027731 -0.105663 5 1 0 1.072916 1.327704 1.286977 6 6 0 0.741528 -1.188647 0.246584 7 1 0 1.218853 -2.103608 -0.087676 8 1 0 0.750052 -1.187153 1.330550 9 6 0 -1.481724 0.014583 0.285861 10 1 0 -1.935709 -0.097147 1.255294 11 6 0 -0.743326 -1.187542 -0.246528 12 1 0 -1.222029 -2.101766 0.087778 13 1 0 -0.751849 -1.186090 -1.330494 14 6 0 -1.526552 1.178316 -0.327576 15 1 0 -2.015244 2.030782 0.105569 16 1 0 -1.070886 1.329264 -1.287029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073569 0.000000 4 H 2.093372 2.419974 1.073840 0.000000 5 H 2.090731 3.040719 1.072832 1.822984 0.000000 6 C 1.507904 2.205948 2.493452 3.478414 2.743038 7 H 2.141404 2.427127 3.320267 4.208020 3.699306 8 H 2.141713 3.045264 2.682612 3.742551 2.535872 9 C 3.018109 3.750469 3.226635 4.056643 3.041826 10 H 3.750480 4.614071 3.805439 4.690591 3.329118 11 C 2.528273 3.062095 3.328131 4.240814 3.460757 12 H 3.452447 3.972490 4.285548 5.252620 4.297222 13 H 2.741603 2.899489 3.678026 4.416185 4.062029 14 C 3.226617 3.805411 3.124345 3.651967 3.063712 15 H 4.056627 4.690565 3.651967 4.039091 3.380352 16 H 3.041794 3.329074 3.063697 3.380335 3.349835 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752434 0.000000 9 C 2.528271 3.452446 2.741600 0.000000 10 H 3.062102 3.972495 2.899499 1.076283 0.000000 11 C 1.564594 2.171304 2.171947 1.507904 2.205948 12 H 2.171304 2.447180 2.504017 2.141405 2.427125 13 H 2.171948 2.504018 3.055628 2.141714 3.045262 14 C 3.328117 4.285538 3.678010 1.316278 2.073570 15 H 4.240802 5.252610 4.416169 2.093372 2.419974 16 H 3.460735 4.297204 4.062006 2.090731 3.040719 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752434 0.000000 14 C 2.493451 3.320270 2.682616 0.000000 15 H 3.478413 4.208024 3.742554 1.073840 0.000000 16 H 2.743036 3.699312 2.535879 1.072832 1.822984 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): 4.7387469 3.1539430 2.1494291 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 225.2995456497 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.686062762 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439265 -0.000349959 0.000275369 2 1 0.000018852 -0.000147622 0.000011564 3 6 0.005275027 -0.000649206 0.000014261 4 1 0.000590023 -0.000222913 -0.000018214 5 1 0.000559353 0.000059391 0.000010168 6 6 -0.000437819 0.001015949 0.001102121 7 1 -0.000055819 0.000054527 0.000286337 8 1 -0.000161425 0.000234164 0.000050599 9 6 -0.001439675 -0.000347626 -0.000275335 10 1 -0.000019057 -0.000147586 -0.000011554 11 6 0.000439514 0.001015380 -0.001102141 12 1 0.000055904 0.000054446 -0.000286349 13 1 0.000161798 0.000233938 -0.000050603 14 6 -0.005276254 -0.000641109 -0.000014266 15 1 -0.000590392 -0.000222031 0.000018217 16 1 -0.000559295 0.000060258 -0.000010173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276254 RMS 0.001187883 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009088674 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.59943 # 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 1.488846 0.009903 -0.284706 2 1 0 1.936558 -0.109467 -1.256220 3 6 0 1.555380 1.173011 0.327837 4 1 0 2.055572 2.017193 -0.108289 5 1 0 1.106484 1.331638 1.289449 6 6 0 0.739093 -1.183220 0.252383 7 1 0 1.216558 -2.102360 -0.070348 8 1 0 0.739703 -1.172532 1.336378 9 6 0 -1.488835 0.012161 0.284702 10 1 0 -1.936741 -0.106490 1.256215 11 6 0 -0.740882 -1.182118 -0.252328 12 1 0 -1.219731 -2.100522 0.070450 13 1 0 -0.741477 -1.171484 -1.336323 14 6 0 -1.553598 1.175343 -0.327889 15 1 0 -2.052515 2.020301 0.108196 16 1 0 -1.104450 1.333250 -1.289502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316228 2.073471 0.000000 4 H 2.093207 2.419627 1.073798 0.000000 5 H 2.090729 3.040762 1.073018 1.823301 0.000000 6 C 1.508024 2.205165 2.494763 3.479346 2.744994 7 H 2.140501 2.428234 3.316837 4.204296 3.695065 8 H 2.141794 3.046988 2.680309 3.740712 2.531324 9 C 3.031636 3.757999 3.258325 4.091139 3.079971 10 H 3.758009 4.616793 3.833265 4.723395 3.366086 11 C 2.528567 3.054024 3.340067 4.251646 3.479771 12 H 3.452017 3.960620 4.299245 5.264517 4.321685 13 H 2.734212 2.882042 3.679897 4.415791 4.071272 14 C 3.258310 3.833239 3.177378 3.712552 3.117090 15 H 4.091126 4.723372 3.712553 4.113788 3.442222 16 H 3.079942 3.366046 3.117075 3.442205 3.396942 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 2.528566 3.452016 2.734210 0.000000 10 H 3.054032 3.960626 2.882052 1.076352 0.000000 11 C 1.563669 2.170607 2.171684 1.508024 2.205166 12 H 2.170607 2.440355 2.510602 2.140502 2.428231 13 H 2.171684 2.510602 3.055687 2.141794 3.046986 14 C 3.340055 4.299236 3.679883 1.316228 2.073471 15 H 4.251636 5.264509 4.415778 2.093207 2.419627 16 H 3.479753 4.321670 4.071251 2.090729 3.040762 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752383 0.000000 14 C 2.494763 3.316841 2.680313 0.000000 15 H 3.479346 4.204299 3.740715 1.073798 0.000000 16 H 2.744993 3.695071 2.531331 1.073018 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631444 3.0970808 2.1290663 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 224.8739427852 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 -0.000001 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) = -231.686857170 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206730 -0.000289925 0.000274220 2 1 -0.000006653 -0.000124219 0.000012915 3 6 0.004587129 -0.000625922 -0.000020508 4 1 0.000499935 -0.000200520 -0.000027986 5 1 0.000508376 0.000043229 0.000004569 6 6 -0.000401378 0.000917062 0.001039312 7 1 -0.000055058 0.000059303 0.000269024 8 1 -0.000149649 0.000216179 0.000035990 9 6 -0.001207067 -0.000287986 -0.000274176 10 1 0.000006487 -0.000124221 -0.000012903 11 6 0.000402864 0.000916513 -0.001039348 12 1 0.000055148 0.000059220 -0.000269036 13 1 0.000149987 0.000215967 -0.000035995 14 6 -0.004588254 -0.000618919 0.000020506 15 1 -0.000500258 -0.000199769 0.000027991 16 1 -0.000508340 0.000044007 -0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588254 RMS 0.001037801 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 = 0.010829929 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.91380 # 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 1.495620 0.007479 -0.283429 2 1 0 1.936215 -0.118573 -1.257428 3 6 0 1.582264 1.169765 0.328046 4 1 0 2.091829 2.006431 -0.111608 5 1 0 1.141036 1.335157 1.292254 6 6 0 0.736550 -1.177609 0.258507 7 1 0 1.214193 -2.100919 -0.052157 8 1 0 0.728827 -1.157263 1.342377 9 6 0 -1.495612 0.009747 0.283426 10 1 0 -1.936410 -0.115597 1.257424 11 6 0 -0.738331 -1.176510 -0.258452 12 1 0 -1.217364 -2.099084 0.052258 13 1 0 -0.730577 -1.156230 -1.342323 14 6 0 -1.580487 1.172139 -0.328098 15 1 0 -2.088790 2.009593 0.111515 16 1 0 -1.138998 1.336822 -1.292308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073361 0.000000 4 H 2.093036 2.419248 1.073761 0.000000 5 H 2.090751 3.040809 1.073189 1.823580 0.000000 6 C 1.508083 2.204271 2.496043 3.480212 2.747041 7 H 2.139632 2.429751 3.313216 4.200488 3.690448 8 H 2.141924 3.048876 2.678111 3.739091 2.526774 9 C 3.044470 3.764058 3.289522 4.124625 3.118711 10 H 3.764067 4.617544 3.859658 4.754362 3.402436 11 C 2.528436 3.044729 3.351738 4.261746 3.499312 12 H 3.451169 3.947500 4.312696 5.275686 4.346683 13 H 2.726064 2.862816 3.680981 4.413962 4.080557 14 C 3.289508 3.859635 3.230097 3.772111 3.171562 15 H 4.124614 4.754341 3.772113 4.186571 3.504395 16 H 3.118685 3.402399 3.171548 3.504379 3.446522 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752367 0.000000 9 C 2.528435 3.451169 2.726063 0.000000 10 H 3.044736 3.947506 2.862826 1.076423 0.000000 11 C 1.562857 2.170123 2.171538 1.508083 2.204271 12 H 2.170123 2.433798 2.517756 2.139633 2.429748 13 H 2.171538 2.517756 3.055729 2.141925 3.048875 14 C 3.351728 4.312689 3.680969 1.316176 2.073361 15 H 4.261738 5.275679 4.413952 2.093036 2.419248 16 H 3.499296 4.346670 4.080539 2.090751 3.040809 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752367 0.000000 14 C 2.496043 3.313220 2.678115 0.000000 15 H 3.480212 4.200491 3.739094 1.073761 0.000000 16 H 2.747040 3.690454 2.526780 1.073189 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888105 3.0422255 2.1093849 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 224.4690692189 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687552013 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.001010415 -0.000225933 0.000265631 2 1 -0.000024127 -0.000101376 0.000015824 3 6 0.003978468 -0.000602742 -0.000032279 4 1 0.000423419 -0.000180670 -0.000031001 5 1 0.000458705 0.000027860 -0.000001358 6 6 -0.000360679 0.000820350 0.000948376 7 1 -0.000054320 0.000063138 0.000245571 8 1 -0.000134274 0.000195282 0.000021000 9 6 -0.001010671 -0.000224321 -0.000265585 10 1 0.000023996 -0.000101404 -0.000015814 11 6 0.000361979 0.000819838 -0.000948420 12 1 0.000054415 0.000063055 -0.000245582 13 1 0.000134576 0.000195091 -0.000021005 14 6 -0.003979510 -0.000596694 0.000032281 15 1 -0.000423704 -0.000180031 0.000031007 16 1 -0.000458690 0.000028556 0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979510 RMS 0.000903630 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 = 0.012994349 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.22819 # 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 1.502098 0.005127 -0.282066 2 1 0 1.934708 -0.127272 -1.258876 3 6 0 1.609048 1.166260 0.328267 4 1 0 2.127308 1.995439 -0.115308 5 1 0 1.176467 1.338128 1.295428 6 6 0 0.733943 -1.171833 0.264785 7 1 0 1.211724 -2.099235 -0.033538 8 1 0 0.717708 -1.141584 1.348365 9 6 0 -1.502093 0.007406 0.282063 10 1 0 -1.934915 -0.124297 1.258874 11 6 0 -0.735714 -1.170738 -0.264731 12 1 0 -1.214893 -2.097404 0.033638 13 1 0 -0.719433 -1.140567 -1.348312 14 6 0 -1.607278 1.168674 -0.328319 15 1 0 -2.124286 1.998656 0.115216 16 1 0 -1.174426 1.339847 -1.295482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073234 0.000000 4 H 2.092854 2.418831 1.073727 0.000000 5 H 2.090793 3.040854 1.073344 1.823824 0.000000 6 C 1.508092 2.203291 2.497302 3.481027 2.749173 7 H 2.138790 2.431625 3.309415 4.196587 3.685493 8 H 2.142083 3.050840 2.676048 3.737677 2.522347 9 C 3.056699 3.768850 3.320283 4.157251 3.157913 10 H 3.768859 4.616606 3.884744 4.783650 3.438127 11 C 2.527996 3.034518 3.363200 4.271288 3.519224 12 H 3.449978 3.933447 4.325847 5.286195 4.371910 13 H 2.717479 2.842399 3.681602 4.411209 4.089954 14 C 3.320271 3.884723 3.282661 3.830932 3.227151 15 H 4.157241 4.783631 3.830934 4.257840 3.567095 16 H 3.157889 3.438094 3.227138 3.567079 3.498502 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 2.527995 3.449978 2.717479 0.000000 10 H 3.034525 3.933452 2.842408 1.076494 0.000000 11 C 1.562140 2.169810 2.171489 1.508093 2.203291 12 H 2.169810 2.427548 2.525282 2.138790 2.431622 13 H 2.171489 2.525281 3.055723 2.142083 3.050839 14 C 3.363192 4.325841 3.681592 1.316121 2.073234 15 H 4.271281 5.286190 4.411201 2.092854 2.418831 16 H 3.519210 4.371899 4.089938 2.090793 3.040854 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497302 3.309418 2.676051 0.000000 15 H 3.481027 4.196589 3.737679 1.073727 0.000000 16 H 2.749173 3.685498 2.522352 1.073344 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158189 2.9890782 2.0902600 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 224.0817834903 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.688156728 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.66D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000847214 -0.000159471 0.000250219 2 1 -0.000034745 -0.000079209 0.000019272 3 6 0.003437158 -0.000579717 -0.000025725 4 1 0.000357977 -0.000162691 -0.000028788 5 1 0.000410328 0.000013233 -0.000006804 6 6 -0.000315243 0.000726914 0.000835344 7 1 -0.000052959 0.000065268 0.000217075 8 1 -0.000116137 0.000172190 0.000007172 9 6 -0.000847383 -0.000158125 -0.000250177 10 1 0.000034647 -0.000079253 -0.000019265 11 6 0.000316378 0.000726456 -0.000835389 12 1 0.000053057 0.000065186 -0.000217085 13 1 0.000116401 0.000172024 -0.000007177 14 6 -0.003438131 -0.000574508 0.000025731 15 1 -0.000358230 -0.000162149 0.000028795 16 1 -0.000410333 0.000013852 0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438131 RMS 0.000782937 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 = 0.015506641 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.54258 # 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 1.508334 0.002920 -0.280662 2 1 0 1.932232 -0.135360 -1.260548 3 6 0 1.635807 1.162458 0.328638 4 1 0 2.162221 1.984221 -0.119044 5 1 0 1.212708 1.340376 1.299049 6 6 0 0.731330 -1.165912 0.271030 7 1 0 1.209133 -2.097269 -0.014980 8 1 0 0.706666 -1.125761 1.354157 9 6 0 -1.508332 0.005209 0.280659 10 1 0 -1.932449 -0.132389 1.260547 11 6 0 -0.733092 -1.164821 -0.270975 12 1 0 -1.212299 -2.095442 0.015079 13 1 0 -0.708368 -1.124760 -1.354105 14 6 0 -1.634043 1.164913 -0.328690 15 1 0 -2.159217 1.987490 0.118952 16 1 0 -1.210666 1.342149 -1.299104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316063 2.073092 0.000000 4 H 2.092664 2.418377 1.073697 0.000000 5 H 2.090853 3.040896 1.073483 1.824034 0.000000 6 C 1.508068 2.202257 2.498541 3.481802 2.751369 7 H 2.137967 2.433803 3.305441 4.192584 3.680228 8 H 2.142247 3.052800 2.674124 3.736435 2.518123 9 C 3.068445 3.772606 3.350692 4.189178 3.197476 10 H 3.772614 4.614292 3.908649 4.811407 3.473116 11 C 2.527390 3.023738 3.374529 4.280466 3.539368 12 H 3.448540 3.918829 4.338656 5.296133 4.397054 13 H 2.708820 2.821424 3.682138 4.408108 4.099592 14 C 3.350682 3.908630 3.335267 3.889324 3.283948 15 H 4.189169 4.811390 3.889326 4.327989 3.630602 16 H 3.197455 3.473086 3.283937 3.630588 3.552907 6 7 8 9 10 6 C 0.000000 7 H 1.085137 0.000000 8 H 1.084152 1.752380 0.000000 9 C 2.527390 3.448540 2.708820 0.000000 10 H 3.023745 3.918834 2.821432 1.076563 0.000000 11 C 1.561506 2.169615 2.171517 1.508068 2.202257 12 H 2.169615 2.421619 2.532951 2.137967 2.433801 13 H 2.171516 2.532950 3.055651 2.142248 3.052798 14 C 3.374522 4.338651 3.682130 1.316063 2.073092 15 H 4.280460 5.296128 4.408101 2.092664 2.418377 16 H 3.539356 4.397044 4.099578 2.090853 3.040896 11 12 13 14 15 11 C 0.000000 12 H 1.085137 0.000000 13 H 1.084152 1.752380 0.000000 14 C 2.498541 3.305444 2.674126 0.000000 15 H 3.481802 4.192587 3.736437 1.073697 0.000000 16 H 2.751368 3.680233 2.518128 1.073483 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442676 2.9373068 2.0715486 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 223.7083531134 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.688679304 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711146 -0.000091865 0.000229042 2 1 -0.000040225 -0.000057789 0.000022440 3 6 0.002952950 -0.000557031 -0.000005537 4 1 0.000301495 -0.000145905 -0.000023009 5 1 0.000363616 -0.000000719 -0.000011206 6 6 -0.000266090 0.000637368 0.000708007 7 1 -0.000050406 0.000065134 0.000185126 8 1 -0.000096384 0.000147840 -0.000004174 9 6 -0.000711225 -0.000090737 -0.000229006 10 1 0.000040157 -0.000057842 -0.000022436 11 6 0.000267077 0.000636976 -0.000708050 12 1 0.000050504 0.000065056 -0.000185135 13 1 0.000096609 0.000147703 0.000004170 14 6 -0.002953865 -0.000552568 0.000005546 15 1 -0.000301720 -0.000145447 0.000023016 16 1 -0.000363639 -0.000000173 0.000011206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953865 RMS 0.000673861 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 = 0.018306198 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.85696 # 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 1.514370 0.000945 -0.279273 2 1 0 1.928913 -0.142584 -1.262476 3 6 0 1.662619 1.158313 0.329323 4 1 0 2.196748 1.972793 -0.122444 5 1 0 1.249752 1.341671 1.303261 6 6 0 0.728780 -1.159870 0.277044 7 1 0 1.206421 -2.094986 0.002998 8 1 0 0.696047 -1.110077 1.359579 9 6 0 -1.514371 0.003243 0.279271 10 1 0 -1.929139 -0.139617 1.262476 11 6 0 -0.730533 -1.158783 -0.276990 12 1 0 -1.209584 -2.093164 -0.002899 13 1 0 -0.697725 -1.109091 -1.359528 14 6 0 -1.660863 1.160808 -0.329375 15 1 0 -2.193761 1.976115 0.122352 16 1 0 -1.247709 1.343500 -1.303317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072938 0.000000 4 H 2.092468 2.417898 1.073669 0.000000 5 H 2.090929 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201207 2.499752 3.482542 2.753587 7 H 2.137156 2.436245 3.301296 4.188473 3.674666 8 H 2.142396 3.054697 2.672317 3.735315 2.514125 9 C 3.079813 3.775507 3.380822 4.220534 3.237332 10 H 3.775514 4.610852 3.931428 4.837688 3.507310 11 C 2.526769 3.012722 3.385813 4.289478 3.559633 12 H 3.446969 3.904030 4.351094 5.305600 4.421818 13 H 2.700462 2.800496 3.683010 4.405265 4.109665 14 C 3.380813 3.931411 3.388130 3.947568 3.342138 15 H 4.220526 4.837673 3.947570 4.397329 3.695246 16 H 3.237314 3.507284 3.342128 3.695234 3.609925 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 2.526769 3.446969 2.700462 0.000000 10 H 3.012728 3.904035 2.800504 1.076631 0.000000 11 C 1.560945 2.169483 2.171604 1.508023 2.201207 12 H 2.169484 2.416012 2.540519 2.137156 2.436243 13 H 2.171603 2.540519 3.055510 2.142396 3.054696 14 C 3.385806 4.351090 3.683003 1.316005 2.072938 15 H 4.289473 5.305596 4.405259 2.092468 2.417898 16 H 3.559623 4.421809 4.109653 2.090929 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499752 3.301299 2.672320 0.000000 15 H 3.482542 4.188475 3.735317 1.073669 0.000000 16 H 2.753587 3.674670 2.514130 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742570 2.8866076 2.0531201 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 223.3451382736 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 0.000027 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) = -231.689126884 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595171 -0.000024188 0.000203657 2 1 -0.000042551 -0.000037117 0.000024979 3 6 0.002517653 -0.000535188 0.000023557 4 1 0.000252309 -0.000129693 -0.000015337 5 1 0.000319269 -0.000014098 -0.000014456 6 6 -0.000215293 0.000552048 0.000575014 7 1 -0.000046292 0.000062462 0.000151602 8 1 -0.000076313 0.000123251 -0.000012134 9 6 -0.000595159 -0.000023243 -0.000203631 10 1 0.000042512 -0.000037174 -0.000024978 11 6 0.000216143 0.000551729 -0.000575053 12 1 0.000046386 0.000062391 -0.000151610 13 1 0.000076500 0.000123142 0.000012131 14 6 -0.002518518 -0.000531390 -0.000023545 15 1 -0.000252509 -0.000129310 0.000015344 16 1 -0.000319310 -0.000013620 0.000014458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518518 RMS 0.000575211 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 = 0.021411201 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 8.17134 # 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 1.520209 -0.000693 -0.277973 2 1 0 1.924742 -0.148614 -1.264760 3 6 0 1.689550 1.153770 0.330514 4 1 0 2.230985 1.961203 -0.125124 5 1 0 1.287662 1.341715 1.308287 6 6 0 0.726373 -1.153740 0.282630 7 1 0 1.203627 -2.092362 0.019856 8 1 0 0.686204 -1.094834 1.364475 9 6 0 -1.520211 0.001614 0.277972 10 1 0 -1.924975 -0.145653 1.264761 11 6 0 -0.728116 -1.152656 -0.282576 12 1 0 -1.206786 -2.090545 -0.019758 13 1 0 -0.687859 -1.093862 -1.364424 14 6 0 -1.687801 1.156306 -0.330566 15 1 0 -2.228016 1.964577 0.125033 16 1 0 -1.285621 1.343601 -1.308344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315947 2.072780 0.000000 4 H 2.092272 2.417413 1.073642 0.000000 5 H 2.091019 3.040974 1.073722 1.824360 0.000000 6 C 1.507968 2.200177 2.500920 3.483244 2.755778 7 H 2.136353 2.438934 3.296968 4.184241 3.668788 8 H 2.142508 3.056498 2.670579 3.734248 2.510314 9 C 3.090831 3.777604 3.410688 4.251347 3.277434 10 H 3.777610 4.606387 3.952987 4.862368 3.540507 11 C 2.526263 3.001739 3.397144 4.298510 3.579957 12 H 3.445382 3.889420 4.363145 5.314700 4.445940 13 H 2.692760 2.780127 3.684662 4.403287 4.120449 14 C 3.410680 3.952973 3.441444 4.005864 3.401998 15 H 4.251340 4.862355 4.005866 4.466014 3.761388 16 H 3.277418 3.540485 3.401990 3.761377 3.669952 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084192 1.752367 0.000000 9 C 2.526263 3.445382 2.692760 0.000000 10 H 3.001744 3.889424 2.780134 1.076696 0.000000 11 C 1.560447 2.169365 2.171732 1.507968 2.200177 12 H 2.169365 2.410740 2.547735 2.136353 2.438932 13 H 2.171732 2.547735 3.055313 2.142508 3.056497 14 C 3.397139 4.363141 3.684656 1.315947 2.072780 15 H 4.298506 5.314697 4.403282 2.092272 2.417413 16 H 3.579948 4.445933 4.120439 2.091019 3.040974 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084192 1.752367 0.000000 14 C 2.500920 3.296971 2.670581 0.000000 15 H 3.483244 4.184243 3.734250 1.073642 0.000000 16 H 2.755778 3.668791 2.510317 1.073722 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058598 2.8367662 2.0348869 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 222.9893083033 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 0.000014 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) = -231.689506320 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= 4.78D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000492962 0.000042902 0.000176175 2 1 -0.000043627 -0.000017128 0.000027189 3 6 0.002125397 -0.000515084 0.000056924 4 1 0.000209262 -0.000113603 -0.000007302 5 1 0.000278215 -0.000027097 -0.000017153 6 6 -0.000165552 0.000471245 0.000444701 7 1 -0.000040502 0.000057249 0.000118383 8 1 -0.000057196 0.000099381 -0.000016296 9 6 -0.000492858 0.000043687 -0.000176158 10 1 0.000043616 -0.000017188 -0.000027191 11 6 0.000166276 0.000471000 -0.000444734 12 1 0.000040589 0.000057186 -0.000118389 13 1 0.000057347 0.000099300 0.000016294 14 6 -0.002126219 -0.000511884 -0.000056909 15 1 -0.000209437 -0.000113284 0.000007308 16 1 -0.000278272 -0.000026681 0.000017159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126219 RMS 0.000486465 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 = 0.025023603 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.48570 # 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 1.525786 -0.001862 -0.276845 2 1 0 1.919523 -0.153019 -1.267569 3 6 0 1.716633 1.148764 0.332427 4 1 0 2.264913 1.949539 -0.126698 5 1 0 1.326586 1.340122 1.314441 6 6 0 0.724189 -1.147573 0.287591 7 1 0 1.200833 -2.089385 0.035040 8 1 0 0.677493 -1.080365 1.368705 9 6 0 -1.525790 0.000453 0.276843 10 1 0 -1.919762 -0.150065 1.267572 11 6 0 -0.725923 -1.146493 -0.287538 12 1 0 -1.203988 -2.087573 -0.034943 13 1 0 -0.679125 -1.079407 -1.368655 14 6 0 -1.714892 1.151341 -0.332479 15 1 0 -2.261963 1.952964 0.126608 16 1 0 -1.324549 1.342067 -1.314499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416947 1.073615 0.000000 5 H 2.091122 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199201 2.502023 3.483901 2.757885 7 H 2.135560 2.441889 3.292431 4.179872 3.662540 8 H 2.142569 3.058194 2.668839 3.733156 2.506597 9 C 3.101401 3.778749 3.440205 4.281496 3.317735 10 H 3.778754 4.600767 3.973011 4.885062 3.572342 11 C 2.525963 2.990959 3.408613 4.307712 3.600331 12 H 3.443888 3.875330 4.374798 5.323529 4.469198 13 H 2.686035 2.760686 3.687558 4.402764 4.132312 14 C 3.440198 3.972998 3.495349 4.064273 3.463895 15 H 4.281490 4.885051 4.064274 4.533959 3.829387 16 H 3.317722 3.572323 3.463888 3.829378 3.733610 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752332 0.000000 9 C 2.525962 3.443888 2.686035 0.000000 10 H 2.990963 3.875334 2.760691 1.076760 0.000000 11 C 1.560000 2.169215 2.171886 1.507912 2.199201 12 H 2.169215 2.405840 2.554342 2.135561 2.441887 13 H 2.171886 2.554341 3.055086 2.142569 3.058193 14 C 3.408608 4.374795 3.687552 1.315894 2.072629 15 H 4.307709 5.323526 4.402760 2.092085 2.416947 16 H 3.600323 4.469192 4.132303 2.091122 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752332 0.000000 14 C 2.502023 3.292432 2.668840 0.000000 15 H 3.483901 4.179874 3.733157 1.073615 0.000000 16 H 2.757885 3.662543 2.506599 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390827 2.7877116 2.0168306 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 222.6394851483 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.689824584 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400503 0.000109154 0.000149014 2 1 -0.000044994 0.000002358 0.000030233 3 6 0.001772630 -0.000498111 0.000090213 4 1 0.000171759 -0.000097314 -0.000000166 5 1 0.000241444 -0.000040013 -0.000020727 6 6 -0.000119550 0.000395369 0.000324098 7 1 -0.000033205 0.000049743 0.000087115 8 1 -0.000040091 0.000077025 -0.000016758 9 6 -0.000400308 0.000109795 -0.000149004 10 1 0.000045010 0.000002296 -0.000030238 11 6 0.000120158 0.000395193 -0.000324126 12 1 0.000033279 0.000049693 -0.000087120 13 1 0.000040208 0.000076969 0.000016756 14 6 -0.001773416 -0.000495449 -0.000090196 15 1 -0.000171909 -0.000097053 0.000000171 16 1 -0.000241518 -0.000039653 0.000020736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773416 RMS 0.000407735 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 = 0.029741097 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.80002 # 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 1.530954 -0.002400 -0.275978 2 1 0 1.912857 -0.155250 -1.271136 3 6 0 1.743841 1.143229 0.335301 4 1 0 2.298362 1.937941 -0.126788 5 1 0 1.366730 1.336419 1.322108 6 6 0 0.722315 -1.141453 0.291732 7 1 0 1.198167 -2.086055 0.047967 8 1 0 0.670268 -1.067059 1.372146 9 6 0 -1.530958 -0.000076 0.275977 10 1 0 -1.913097 -0.152305 1.271139 11 6 0 -0.724040 -1.140376 -0.291679 12 1 0 -1.201317 -2.084246 -0.047870 13 1 0 -0.671880 -1.066110 -1.372096 14 6 0 -1.742109 1.145847 -0.335353 15 1 0 -2.295430 1.941417 0.126699 16 1 0 -1.364701 1.338424 -1.322166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091912 2.416526 1.073587 0.000000 5 H 2.091240 3.041093 1.073929 1.824574 0.000000 6 C 1.507857 2.198304 2.503036 3.484502 2.759855 7 H 2.134785 2.445163 3.287643 4.175346 3.655842 8 H 2.142566 3.059797 2.667017 3.731959 2.502852 9 C 3.111265 3.778558 3.469146 4.310664 3.358155 10 H 3.778562 4.593592 3.990914 4.905071 3.602244 11 C 2.525912 2.980441 3.420291 4.317191 3.620793 12 H 3.442589 3.862057 4.386043 5.332164 4.491398 13 H 2.680566 2.742394 3.692167 4.404255 4.145699 14 C 3.469141 3.990904 3.549878 4.122659 3.528225 15 H 4.310660 4.905062 4.122660 4.600782 3.899543 16 H 3.358144 3.602228 3.528219 3.899536 3.801698 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525912 3.442589 2.680566 0.000000 10 H 2.980445 3.862059 2.742399 1.076825 0.000000 11 C 1.559588 2.168997 2.172046 1.507857 2.198304 12 H 2.168997 2.401397 2.560067 2.134785 2.445161 13 H 2.172046 2.560067 3.054869 2.142566 3.059796 14 C 3.420288 4.386040 3.692163 1.315846 2.072500 15 H 4.317188 5.332162 4.404251 2.091912 2.416526 16 H 3.620786 4.491393 4.145692 2.091240 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503036 3.287645 2.667018 0.000000 15 H 3.484502 4.175348 3.731960 1.073587 0.000000 16 H 2.759854 3.655844 2.502854 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): 4.9738215 2.7395598 1.9990222 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 222.2962080797 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000118 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) = -231.690089052 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316959 0.000174580 0.000124564 2 1 -0.000047670 0.000021598 0.000036233 3 6 0.001457864 -0.000485986 0.000119712 4 1 0.000139671 -0.000080723 0.000005270 5 1 0.000209902 -0.000053273 -0.000027592 6 6 -0.000079510 0.000325096 0.000218212 7 1 -0.000024854 0.000040436 0.000059057 8 1 -0.000025704 0.000056789 -0.000014128 9 6 -0.000316673 0.000175092 -0.000124562 10 1 0.000047713 0.000021532 -0.000036240 11 6 0.000080010 0.000324982 -0.000218235 12 1 0.000024915 0.000040398 -0.000059061 13 1 0.000025790 0.000056754 0.000014126 14 6 -0.001458623 -0.000483803 -0.000119693 15 1 -0.000139795 -0.000080511 -0.000005265 16 1 -0.000209995 -0.000052961 0.000027603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458623 RMS 0.000339706 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 = 0.036956569 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 9.11428 # 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 1.535487 -0.002116 -0.275462 2 1 0 1.904182 -0.154659 -1.275708 3 6 0 1.771059 1.137108 0.339371 4 1 0 2.330987 1.926617 -0.125045 5 1 0 1.408283 1.330072 1.331692 6 6 0 0.720835 -1.135498 0.294859 7 1 0 1.195799 -2.082388 0.058023 8 1 0 0.664880 -1.055366 1.374686 9 6 0 -1.535490 0.000215 0.275461 10 1 0 -1.904419 -0.151726 1.275713 11 6 0 -0.722550 -1.134422 -0.294806 12 1 0 -1.198944 -2.080583 -0.057927 13 1 0 -0.666475 -1.054426 -1.374637 14 6 0 -1.769336 1.139767 -0.339423 15 1 0 -2.328071 1.930142 0.124956 16 1 0 -1.406265 1.332139 -1.331751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416174 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197507 2.503935 3.485033 2.761638 7 H 2.134041 2.448834 3.282565 4.170645 3.648598 8 H 2.142494 3.061328 2.665042 3.730593 2.498962 9 C 3.120004 3.776435 3.497124 4.338326 3.398521 10 H 3.776438 4.584234 4.005867 4.921412 3.629443 11 C 2.526108 2.970156 3.432217 4.326993 3.641385 12 H 3.441578 3.849878 4.396851 5.340652 4.512343 13 H 2.676598 2.725370 3.698947 4.408273 4.161090 14 C 3.497120 4.005859 3.604881 4.180639 3.595290 15 H 4.338322 4.921405 4.180639 4.665762 3.971982 16 H 3.398513 3.629431 3.595285 3.971977 3.874999 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 2.526108 3.441578 2.676598 0.000000 10 H 2.970159 3.849880 2.725374 1.076892 0.000000 11 C 1.559188 2.168685 2.172192 1.507806 2.197507 12 H 2.168685 2.397549 2.564622 2.134041 2.448832 13 H 2.172192 2.564622 3.054715 2.142494 3.061328 14 C 3.432215 4.396848 3.698944 1.315806 2.072405 15 H 4.326990 5.340650 4.408270 2.091759 2.416174 16 H 3.641380 4.512339 4.161084 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503935 3.282566 2.665043 0.000000 15 H 3.485033 4.170646 3.730594 1.073557 0.000000 16 H 2.761638 3.648600 2.498964 1.074031 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098135 2.6926416 1.9816296 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 221.9621423859 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307631 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-15 7.47D-09. 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 0.000244446 0.000238783 0.000104662 2 1 -0.000052218 0.000040824 0.000048166 3 6 0.001181226 -0.000480139 0.000142759 4 1 0.000113042 -0.000064018 0.000008813 5 1 0.000184421 -0.000067336 -0.000040961 6 6 -0.000046824 0.000261339 0.000129938 7 1 -0.000016251 0.000030196 0.000035092 8 1 -0.000014310 0.000039138 -0.000009607 9 6 -0.000244070 0.000239182 -0.000104667 10 1 0.000052288 0.000040750 -0.000048176 11 6 0.000047225 0.000261275 -0.000129956 12 1 0.000016296 0.000030172 -0.000035095 13 1 0.000014370 0.000039118 0.000009606 14 6 -0.001181968 -0.000478376 -0.000142739 15 1 -0.000113140 -0.000063847 -0.000008810 16 1 -0.000184533 -0.000067061 0.000040974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181968 RMS 0.000283540 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 = 0.049319028 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.42847 # 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 1.539112 -0.000820 -0.275363 2 1 0 1.892909 -0.150587 -1.281472 3 6 0 1.798051 1.130371 0.344815 4 1 0 2.362283 1.915825 -0.121196 5 1 0 1.451300 1.320575 1.343495 6 6 0 0.719823 -1.129859 0.296799 7 1 0 1.193922 -2.078424 0.064621 8 1 0 0.661637 -1.045782 1.376234 9 6 0 -1.539113 0.001517 0.275363 10 1 0 -1.893140 -0.147670 1.281477 11 6 0 -0.721530 -1.128785 -0.296747 12 1 0 -1.197061 -2.076622 -0.064525 13 1 0 -0.663217 -1.044846 -1.376186 14 6 0 -1.796339 1.133071 -0.344866 15 1 0 -2.359384 1.919397 0.121108 16 1 0 -1.449297 1.322706 -1.343554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091628 2.415907 1.073527 0.000000 5 H 2.091530 3.041347 1.074140 1.824701 0.000000 6 C 1.507757 2.196826 2.504700 3.485482 2.763197 7 H 2.133350 2.452979 3.277170 4.165767 3.640735 8 H 2.142354 3.062810 2.662875 3.729022 2.494851 9 C 3.127103 3.771690 3.523606 4.363797 3.438516 10 H 3.771693 4.571967 4.016916 4.932963 3.653062 11 C 2.526512 2.960042 3.444368 4.337092 3.662095 12 H 3.440937 3.839074 4.407160 5.348997 4.531807 13 H 2.674332 2.709696 3.708268 4.415226 4.178882 14 C 3.523603 4.016910 3.659960 4.237555 3.665089 15 H 4.363794 4.932957 4.237555 4.727882 4.046496 16 H 3.438509 3.653053 3.665086 4.046491 3.953947 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526512 3.440937 2.674332 0.000000 10 H 2.960044 3.839075 2.709699 1.076967 0.000000 11 C 1.558780 2.168261 2.172304 1.507757 2.196826 12 H 2.168261 2.394469 2.567718 2.133350 2.452978 13 H 2.172304 2.567717 3.054677 2.142354 3.062810 14 C 3.444366 4.407158 3.708265 1.315775 2.072356 15 H 4.337090 5.348995 4.415223 2.091628 2.415907 16 H 3.662091 4.531804 4.178878 2.091530 3.041347 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277171 2.662876 0.000000 15 H 3.485482 4.165768 3.729023 1.073527 0.000000 16 H 2.763197 3.640737 2.494852 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): 5.0466144 2.6474937 1.9649038 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 221.6418702388 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.690488664 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 3.32D-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= 1.17D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 7.52D-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 0.000186444 0.000300064 0.000090069 2 1 -0.000058760 0.000059912 0.000069136 3 6 0.000943839 -0.000480653 0.000158152 4 1 0.000091722 -0.000047890 0.000011037 5 1 0.000165480 -0.000082326 -0.000064050 6 6 -0.000021917 0.000204982 0.000060382 7 1 -0.000008562 0.000020480 0.000015848 8 1 -0.000005739 0.000024449 -0.000005129 9 6 -0.000185981 0.000300372 -0.000090080 10 1 0.000058858 0.000059826 -0.000069149 11 6 0.000022232 0.000204955 -0.000060396 12 1 0.000008593 0.000020467 -0.000015850 13 1 0.000005776 0.000024442 0.000005129 14 6 -0.000944576 -0.000479250 -0.000158130 15 1 -0.000091796 -0.000047751 -0.000011035 16 1 -0.000165613 -0.000082079 0.000064066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944576 RMS 0.000240509 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 = 0.070614539 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.74257 # 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 1.541589 0.001624 -0.275696 2 1 0 1.878638 -0.142560 -1.288435 3 6 0 1.824484 1.123043 0.351677 4 1 0 2.391695 1.905828 -0.115141 5 1 0 1.495578 1.307613 1.357549 6 6 0 0.719324 -1.124692 0.297447 7 1 0 1.192698 -2.074225 0.067348 8 1 0 0.660717 -1.038727 1.376748 9 6 0 -1.541586 0.003965 0.275695 10 1 0 -1.878855 -0.139664 1.288440 11 6 0 -0.721023 -1.123618 -0.297395 12 1 0 -1.195831 -2.072425 -0.067253 13 1 0 -0.662286 -1.037791 -1.376701 14 6 0 -1.822783 1.125783 -0.351728 15 1 0 -2.388812 1.909445 0.115053 16 1 0 -1.493597 1.309810 -1.357608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415728 1.073499 0.000000 5 H 2.091701 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196273 2.505321 3.485843 2.764506 7 H 2.132734 2.457640 3.271471 4.160736 3.632242 8 H 2.142157 3.064254 2.660521 3.727254 2.490516 9 C 3.132093 3.763762 3.548032 4.386403 3.477682 10 H 3.763764 4.556210 4.023266 4.938793 3.672354 11 C 2.527064 2.950063 3.456644 4.347387 3.682804 12 H 3.440726 3.829885 4.416879 5.357157 4.549549 13 H 2.673885 2.695464 3.720285 4.425294 4.199217 14 C 3.548030 4.023262 3.714477 4.292583 3.737140 15 H 4.386401 4.938788 4.292584 4.786047 4.122436 16 H 3.477677 3.672347 3.737137 4.122433 4.038223 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527064 3.440726 2.673885 0.000000 10 H 2.950065 3.829886 2.695466 1.077048 0.000000 11 C 1.558345 2.167723 2.172365 1.507713 2.196273 12 H 2.167723 2.392319 2.569132 2.132734 2.457639 13 H 2.172365 2.569132 3.054803 2.142157 3.064253 14 C 3.456642 4.416877 3.720283 1.315753 2.072354 15 H 4.347386 5.357156 4.425293 2.091519 2.415728 16 H 3.682801 4.549547 4.199214 2.091701 3.041541 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271472 2.660522 0.000000 15 H 3.485843 4.160736 3.727254 1.073499 0.000000 16 H 2.764506 3.632244 2.490517 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836663 2.6047505 1.9491218 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 221.3408829919 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.690640505 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.32D-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= 1.10D-03 6.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-06 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.54D-09. 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 0.000145253 0.000354480 0.000080328 2 1 -0.000066819 0.000077946 0.000100339 3 6 0.000746924 -0.000485038 0.000166243 4 1 0.000074980 -0.000033571 0.000013062 5 1 0.000152732 -0.000097480 -0.000097887 6 6 -0.000004179 0.000156601 0.000009237 7 1 -0.000003165 0.000013271 0.000001717 8 1 0.000000552 0.000012996 -0.000003078 9 6 -0.000144712 0.000354721 -0.000080343 10 1 0.000066943 0.000077846 -0.000100354 11 6 0.000004420 0.000156601 -0.000009248 12 1 0.000003184 0.000013267 -0.000001719 13 1 -0.000000532 0.000012998 0.000003078 14 6 -0.000747663 -0.000483932 -0.000166220 15 1 -0.000075032 -0.000033458 -0.000013061 16 1 -0.000152886 -0.000097250 0.000097904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747663 RMS 0.000211045 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 = 0.103619587 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.05663 # 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 1.542803 0.005240 -0.276396 2 1 0 1.861337 -0.130496 -1.296360 3 6 0 1.850029 1.115203 0.359811 4 1 0 2.418814 1.896801 -0.107023 5 1 0 1.540683 1.291211 1.373519 6 6 0 0.719329 -1.120100 0.296827 7 1 0 1.192201 -2.069863 0.066171 8 1 0 0.662065 -1.034379 1.376270 9 6 0 -1.542794 0.007583 0.276396 10 1 0 -1.861534 -0.127626 1.296365 11 6 0 -0.721021 -1.119026 -0.296775 12 1 0 -1.195327 -2.068063 -0.066076 13 1 0 -0.663627 -1.033441 -1.376222 14 6 0 -1.848341 1.117980 -0.359862 15 1 0 -2.415944 1.900458 0.106936 16 1 0 -1.538728 1.293475 -1.373577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091876 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195846 2.505799 3.486120 2.765558 7 H 2.132212 2.462799 3.265517 4.155598 3.623177 8 H 2.141918 3.065649 2.658034 3.725337 2.486030 9 C 3.134725 3.752430 3.570018 4.405734 3.515567 10 H 3.752432 4.536738 4.024606 4.938540 3.687022 11 C 2.527705 2.940226 3.468887 4.357726 3.703300 12 H 3.440956 3.822428 4.425918 5.365056 4.565403 13 H 2.675222 2.682747 3.734829 4.438313 4.221856 14 C 3.570016 4.024603 3.767741 4.345008 3.810525 15 H 4.405732 4.938537 4.345008 4.839491 4.198847 16 H 3.515564 3.687017 3.810523 4.198845 4.126659 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 2.527705 3.440956 2.675222 0.000000 10 H 2.940227 3.822429 2.682748 1.077132 0.000000 11 C 1.557875 2.167081 2.172366 1.507676 2.195846 12 H 2.167081 2.391188 2.568807 2.132212 2.462798 13 H 2.172366 2.568806 3.055106 2.141918 3.065649 14 C 3.468886 4.425917 3.734828 1.315737 2.072389 15 H 4.357725 5.365056 4.438312 2.091431 2.415623 16 H 3.703298 4.565401 4.221854 2.091876 3.041763 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084355 1.752036 0.000000 14 C 2.505799 3.265518 2.658035 0.000000 15 H 3.486120 4.155599 3.725337 1.073474 0.000000 16 H 2.765558 3.623178 2.486030 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): 5.1204987 2.5649139 1.9344829 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 221.0636956842 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.690770764 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 7.55D-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 0.000120012 0.000397051 0.000074266 2 1 -0.000075031 0.000093209 0.000139052 3 6 0.000590323 -0.000488905 0.000168382 4 1 0.000061695 -0.000022395 0.000015881 5 1 0.000144550 -0.000110984 -0.000139321 6 6 0.000007800 0.000116447 -0.000025246 7 1 -0.000000950 0.000010144 -0.000007381 8 1 0.000005224 0.000004786 -0.000005075 9 6 -0.000119409 0.000397250 -0.000074284 10 1 0.000075177 0.000093094 -0.000139067 11 6 -0.000007621 0.000116465 0.000025239 12 1 0.000000965 0.000010143 0.000007380 13 1 -0.000005217 0.000004795 0.000005075 14 6 -0.000591064 -0.000488034 -0.000168359 15 1 -0.000061729 -0.000022302 -0.000015880 16 1 -0.000144723 -0.000110764 0.000139338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591064 RMS 0.000193518 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 = 0.146811573 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.37072 # 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 1.542813 0.009924 -0.277334 2 1 0 1.841357 -0.114753 -1.304811 3 6 0 1.874505 1.106952 0.368912 4 1 0 2.443559 1.888752 -0.097207 5 1 0 1.586130 1.271737 1.390774 6 6 0 0.719767 -1.116093 0.295103 7 1 0 1.192382 -2.065387 0.061500 8 1 0 0.665373 -1.032577 1.374927 9 6 0 -1.542797 0.012267 0.277334 10 1 0 -1.841530 -0.111912 1.304815 11 6 0 -0.721453 -1.115018 -0.295051 12 1 0 -1.195502 -2.063587 -0.061405 13 1 0 -0.666932 -1.031634 -1.374880 14 6 0 -1.872830 1.109766 -0.368963 15 1 0 -2.440702 1.892447 0.097121 16 1 0 -1.584205 1.274068 -1.390832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415572 1.073453 0.000000 5 H 2.092041 3.041985 1.074484 1.824824 0.000000 6 C 1.507647 2.195534 2.506152 3.486325 2.766371 7 H 2.131789 2.468390 3.259376 4.150404 3.613641 8 H 2.141653 3.066975 2.655494 3.723344 2.481513 9 C 3.135067 3.737888 3.589523 4.421822 3.551929 10 H 3.737889 4.513736 4.021251 4.932577 3.697394 11 C 2.528380 2.930553 3.480948 4.367960 3.723378 12 H 3.441574 3.816611 4.434234 5.372618 4.579376 13 H 2.678138 2.671534 3.751435 4.453792 4.246251 14 C 3.589522 4.021249 3.819292 4.394529 3.884240 15 H 4.421821 4.932574 4.394530 4.888127 4.274834 16 H 3.551926 3.697391 3.884238 4.274832 4.217626 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 2.528380 3.441574 2.678138 0.000000 10 H 2.930553 3.816612 2.671535 1.077210 0.000000 11 C 1.557369 2.166356 2.172306 1.507647 2.195534 12 H 2.166356 2.391046 2.566883 2.131789 2.468390 13 H 2.172305 2.566883 3.055565 2.141653 3.066975 14 C 3.480947 4.434233 3.751434 1.315723 2.072441 15 H 4.367960 5.372618 4.453791 2.091360 2.415572 16 H 3.723377 4.579375 4.246250 2.092041 3.041985 11 12 13 14 15 11 C 0.000000 12 H 1.085862 0.000000 13 H 1.084415 1.752007 0.000000 14 C 2.506152 3.259376 2.655495 0.000000 15 H 3.486325 4.150404 3.723344 1.073453 0.000000 16 H 2.766371 3.613642 2.481513 1.074484 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): 5.1569614 2.5281252 1.9210182 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 220.8119871403 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.690885573 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.24D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000107058 0.000424942 0.000070919 2 1 -0.000081518 0.000104069 0.000179317 3 6 0.000470929 -0.000488781 0.000165937 4 1 0.000050956 -0.000014947 0.000019619 5 1 0.000138459 -0.000120877 -0.000181948 6 6 0.000015620 0.000084560 -0.000046192 7 1 -0.000001628 0.000011057 -0.000012229 8 1 0.000008737 -0.000000559 -0.000010710 9 6 -0.000106415 0.000425116 -0.000070939 10 1 0.000081679 0.000103941 -0.000179331 11 6 -0.000015490 0.000084589 0.000046187 12 1 0.000001644 0.000011055 0.000012228 13 1 -0.000008737 -0.000000544 0.000010710 14 6 -0.000471668 -0.000488087 -0.000165914 15 1 -0.000050979 -0.000014870 -0.000019619 16 1 -0.000138646 -0.000120664 0.000181964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488781 RMS 0.000184280 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 = 0.194020128 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68489 # 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 1.541807 0.015490 -0.278349 2 1 0 1.819259 -0.095959 -1.313298 3 6 0 1.897936 1.098379 0.378625 4 1 0 2.466188 1.881536 -0.086153 5 1 0 1.631570 1.249735 1.408610 6 6 0 0.720533 -1.112588 0.292524 7 1 0 1.193109 -2.060816 0.054036 8 1 0 0.670187 -1.032900 1.372899 9 6 0 -1.541782 0.017832 0.278349 10 1 0 -1.819403 -0.093151 1.313302 11 6 0 -0.722213 -1.111512 -0.292473 12 1 0 -1.196222 -2.059014 -0.053941 13 1 0 -0.671747 -1.031949 -1.372852 14 6 0 -1.896274 1.101228 -0.378676 15 1 0 -2.463342 1.885264 0.086066 16 1 0 -1.629678 1.252135 -1.408667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092188 3.042187 1.074582 1.824849 0.000000 6 C 1.507629 2.195313 2.506405 3.486472 2.766985 7 H 2.131459 2.474335 3.253099 4.145181 3.603730 8 H 2.141369 3.068205 2.652979 3.721342 2.477086 9 C 3.133438 3.720603 3.606840 4.435096 3.586814 10 H 3.720604 4.487639 4.013972 4.921804 3.704273 11 C 2.529054 2.921047 3.492731 4.377991 3.742921 12 H 3.442488 3.812177 4.441852 5.379797 4.591653 13 H 2.682328 2.661717 3.769514 4.471088 4.271753 14 C 3.606839 4.013971 3.869049 4.441342 3.957540 15 H 4.435095 4.921802 4.441342 4.932538 4.349864 16 H 3.586813 3.704271 3.957539 4.349863 4.309616 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 2.529054 3.442488 2.682328 0.000000 10 H 2.921047 3.812177 2.661717 1.077274 0.000000 11 C 1.556836 2.165573 2.172193 1.507629 2.195313 12 H 2.165573 2.391770 2.563643 2.131459 2.474334 13 H 2.172192 2.563643 3.056131 2.141369 3.068205 14 C 3.492730 4.441852 3.769514 1.315710 2.072496 15 H 4.377990 5.379797 4.471087 2.091303 2.415552 16 H 3.742920 4.591652 4.271753 2.092188 3.042187 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084480 1.751987 0.000000 14 C 2.506405 3.253099 2.652979 0.000000 15 H 3.486472 4.145181 3.721342 1.073436 0.000000 16 H 2.766985 3.603730 2.477086 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): 5.1932853 2.4941355 1.9085885 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 220.5842266101 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.690989293 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-04 5.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-06 3.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.68D-09. 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 0.000102118 0.000439363 0.000069870 2 1 -0.000084905 0.000110011 0.000215600 3 6 0.000382416 -0.000484144 0.000159846 4 1 0.000042342 -0.000010734 0.000023621 5 1 0.000132331 -0.000126265 -0.000220025 6 6 0.000020537 0.000060547 -0.000057384 7 1 -0.000003970 0.000014466 -0.000014086 8 1 0.000011267 -0.000003699 -0.000017977 9 6 -0.000101454 0.000439526 -0.000069891 10 1 0.000085074 0.000109875 -0.000215613 11 6 -0.000020445 0.000060583 0.000057381 12 1 0.000003992 0.000014460 0.000014085 13 1 -0.000011272 -0.000003680 0.000017977 14 6 -0.000383147 -0.000483581 -0.000159823 15 1 -0.000042358 -0.000010671 -0.000023620 16 1 -0.000132525 -0.000126057 0.000220039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484144 RMS 0.000179461 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 = 0.238611228 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 10.99915 # 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 1.540021 0.021745 -0.279295 2 1 0 1.795615 -0.074778 -1.321399 3 6 0 1.920484 1.089537 0.388640 4 1 0 2.487134 1.874932 -0.074278 5 1 0 1.676837 1.225740 1.426421 6 6 0 0.721519 -1.109460 0.289345 7 1 0 1.194223 -2.056139 0.044524 8 1 0 0.676049 -1.034843 1.370363 9 6 0 -1.539986 0.024085 0.279294 10 1 0 -1.795727 -0.072005 1.321403 11 6 0 -0.723194 -1.108382 -0.289294 12 1 0 -1.197328 -2.054335 -0.044430 13 1 0 -0.677612 -1.033883 -1.370316 14 6 0 -1.918835 1.092419 -0.388690 15 1 0 -2.484298 1.878692 0.074192 16 1 0 -1.674983 1.228208 -1.426477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486576 2.767442 7 H 2.131206 2.480567 3.246713 4.139935 3.593507 8 H 2.141074 3.069322 2.650544 3.719383 2.472844 9 C 3.130251 3.701112 3.622430 4.446161 3.620474 10 H 3.701113 4.458940 4.003679 4.907279 3.708622 11 C 2.529710 2.911697 3.504208 4.387779 3.761908 12 H 3.443596 3.808807 4.448846 5.386585 4.602513 13 H 2.687484 2.653135 3.788527 4.489603 4.297798 14 C 3.622430 4.003678 3.917221 4.485950 4.030045 15 H 4.446161 4.907278 4.485950 4.973650 4.423790 16 H 3.620473 3.708620 4.030045 4.423789 4.401560 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 2.529710 3.443596 2.687484 0.000000 10 H 2.911698 3.808807 2.653136 1.077324 0.000000 11 C 1.556284 2.164756 2.172039 1.507621 2.195164 12 H 2.164756 2.393205 2.559403 2.131206 2.480567 13 H 2.172039 2.559403 3.056750 2.141074 3.069322 14 C 3.504208 4.448846 3.788527 1.315700 2.072548 15 H 4.387779 5.386584 4.489603 2.091257 2.415550 16 H 3.761908 4.602512 4.297797 2.092317 3.042363 11 12 13 14 15 11 C 0.000000 12 H 1.086089 0.000000 13 H 1.084545 1.751971 0.000000 14 C 2.506584 3.246714 2.650544 0.000000 15 H 3.486576 4.139935 3.719383 1.073421 0.000000 16 H 2.767442 3.593507 2.472844 1.074664 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): 5.2299451 2.4624749 1.8969641 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 220.3768826976 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691084726 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-04 5.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000101982 0.000444034 0.000070896 2 1 -0.000084878 0.000111651 0.000245359 3 6 0.000316811 -0.000476471 0.000150779 4 1 0.000035626 -0.000008716 0.000027154 5 1 0.000125084 -0.000127499 -0.000251049 6 6 0.000023398 0.000043317 -0.000062229 7 1 -0.000006741 0.000018617 -0.000014156 8 1 0.000012898 -0.000005328 -0.000024927 9 6 -0.000101312 0.000444193 -0.000070917 10 1 0.000085049 0.000111514 -0.000245370 11 6 -0.000023332 0.000043356 0.000062227 12 1 0.000006769 0.000018607 0.000014155 13 1 -0.000012906 -0.000005307 0.000024927 14 6 -0.000317530 -0.000476005 -0.000150757 15 1 -0.000035640 -0.000008663 -0.000027153 16 1 -0.000125279 -0.000127301 0.000251061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476471 RMS 0.000176460 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 = 0.277275413 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.31347 # 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 1.537672 0.028529 -0.280058 2 1 0 1.770899 -0.051765 -1.328800 3 6 0 1.942357 1.080451 0.398726 4 1 0 2.506850 1.868721 -0.061902 5 1 0 1.721893 1.200179 1.443767 6 6 0 0.722639 -1.106583 0.285776 7 1 0 1.195585 -2.051334 0.033594 8 1 0 0.682584 -1.037952 1.367467 9 6 0 -1.537628 0.030865 0.280057 10 1 0 -1.770975 -0.049029 1.328803 11 6 0 -0.724310 -1.105503 -0.285725 12 1 0 -1.198683 -2.049527 -0.033500 13 1 0 -0.684151 -1.036982 -1.367420 14 6 0 -1.940722 1.083366 -0.398776 15 1 0 -2.504024 1.872509 0.061817 16 1 0 -1.720077 1.202713 -1.443822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767779 7 H 2.131017 2.487043 3.240226 4.134655 3.583005 8 H 2.140771 3.070318 2.648229 3.717499 2.468849 9 C 3.125893 3.679891 3.636757 4.455609 3.653217 10 H 3.679891 4.428062 3.991190 4.889951 3.711316 11 C 2.530341 2.902488 3.515392 4.397329 3.780373 12 H 3.444815 3.806215 4.455302 5.393000 4.612231 13 H 2.693357 2.645641 3.808062 4.508878 4.323969 14 C 3.636757 3.991190 3.964129 4.528925 4.101628 15 H 4.455609 4.889950 4.528925 5.012403 4.496686 16 H 3.653216 3.711315 4.101628 4.496686 4.492809 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 2.530341 3.444815 2.693357 0.000000 10 H 2.902488 3.806215 2.645641 1.077359 0.000000 11 C 1.555724 2.163922 2.171856 1.507623 2.195073 12 H 2.163922 2.395208 2.554439 2.131017 2.487043 13 H 2.171856 2.554439 3.057380 2.140771 3.070318 14 C 3.515392 4.455301 3.808062 1.315696 2.072597 15 H 4.397329 5.393000 4.508878 2.091220 2.415558 16 H 3.780373 4.612230 4.323969 2.092432 3.042514 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240227 2.648229 0.000000 15 H 3.486649 4.134655 3.717499 1.073407 0.000000 16 H 2.767779 3.583006 2.468849 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): 5.2674760 2.4326455 1.8859091 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 220.1859732574 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691173522 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000104762 0.000442594 0.000073641 2 1 -0.000081880 0.000110034 0.000268671 3 6 0.000266466 -0.000467269 0.000139282 4 1 0.000030499 -0.000007943 0.000029845 5 1 0.000116470 -0.000125501 -0.000275249 6 6 0.000024788 0.000031295 -0.000063166 7 1 -0.000009235 0.000022433 -0.000013263 8 1 0.000013755 -0.000005992 -0.000030580 9 6 -0.000104094 0.000442754 -0.000073662 10 1 0.000082047 0.000109899 -0.000268680 11 6 -0.000024740 0.000031336 0.000063164 12 1 0.000009269 0.000022419 0.000013262 13 1 -0.000013764 -0.000005969 0.000030580 14 6 -0.000267171 -0.000466877 -0.000139261 15 1 -0.000030511 -0.000007898 -0.000029845 16 1 -0.000116661 -0.000125314 0.000275259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467269 RMS 0.000173986 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 = 0.310085202 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.62782 # 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 1.534934 0.035722 -0.280560 2 1 0 1.745465 -0.027332 -1.335287 3 6 0 1.963740 1.071130 0.408729 4 1 0 2.525714 1.862722 -0.049244 5 1 0 1.766747 1.173356 1.460353 6 6 0 0.723831 -1.103855 0.281972 7 1 0 1.197092 -2.046378 0.021716 8 1 0 0.689516 -1.041879 1.364321 9 6 0 -1.534878 0.038054 0.280558 10 1 0 -1.745505 -0.024634 1.335289 11 6 0 -0.725498 -1.102773 -0.281921 12 1 0 -1.200183 -2.044568 -0.021622 13 1 0 -0.691090 -1.040898 -1.364273 14 6 0 -1.962119 1.074077 -0.408778 15 1 0 -2.522896 1.866539 0.049159 16 1 0 -1.764971 1.175957 -1.460406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768022 7 H 2.130880 2.493736 3.233633 4.129326 3.572235 8 H 2.140464 3.071191 2.646055 3.715709 2.465139 9 C 3.120673 3.657306 3.650206 4.463921 3.685315 10 H 3.657306 4.395322 3.977148 4.870560 3.713049 11 C 2.530953 2.893408 3.526309 4.406663 3.798363 12 H 3.446088 3.804182 4.461299 5.399073 4.621034 13 H 2.699764 2.639120 3.827835 4.528591 4.349987 14 C 3.650205 3.977148 4.010075 4.570763 4.172283 15 H 4.463921 4.870559 4.570763 5.049570 4.568699 16 H 3.685315 3.713048 4.172283 4.568698 4.582998 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084665 1.751925 0.000000 9 C 2.530953 3.446088 2.699764 0.000000 10 H 2.893408 3.804182 2.639121 1.077381 0.000000 11 C 1.555162 2.163085 2.171655 1.507636 2.195032 12 H 2.163085 2.397668 2.548958 2.130880 2.493736 13 H 2.171655 2.548958 3.057989 2.140464 3.071191 14 C 3.526308 4.461299 3.827835 1.315699 2.072645 15 H 4.406663 5.399073 4.528591 2.091191 2.415574 16 H 3.798363 4.621034 4.349987 2.092540 3.042648 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506791 3.233633 2.646055 0.000000 15 H 3.486699 4.129326 3.715709 1.073393 0.000000 16 H 2.768022 3.572236 2.465139 1.074787 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): 5.3063603 2.4042302 1.8752272 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 220.0080160836 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691256527 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000109501 0.000437372 0.000077612 2 1 -0.000076563 0.000106066 0.000286741 3 6 0.000225139 -0.000457181 0.000125732 4 1 0.000026545 -0.000007792 0.000031642 5 1 0.000106576 -0.000121134 -0.000293990 6 6 0.000025118 0.000022883 -0.000061650 7 1 -0.000011227 0.000025516 -0.000011849 8 1 0.000013991 -0.000006044 -0.000034772 9 6 -0.000108840 0.000437537 -0.000077632 10 1 0.000076724 0.000105938 -0.000286749 11 6 -0.000025083 0.000022924 0.000061649 12 1 0.000011266 0.000025499 0.000011848 13 1 -0.000014000 -0.000006022 0.000034772 14 6 -0.000225829 -0.000456848 -0.000125711 15 1 -0.000026557 -0.000007753 -0.000031642 16 1 -0.000106760 -0.000120960 0.000293999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457181 RMS 0.000171476 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 = 0.338853399 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.94219 # 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 1.531933 0.043240 -0.280746 2 1 0 1.719574 -0.001772 -1.340718 3 6 0 1.984778 1.061577 0.418548 4 1 0 2.544009 1.856802 -0.036447 5 1 0 1.811416 1.145482 1.475986 6 6 0 0.725052 -1.101199 0.278041 7 1 0 1.198674 -2.041251 0.009222 8 1 0 0.696658 -1.046369 1.361000 9 6 0 -1.531866 0.045568 0.280744 10 1 0 -1.719575 0.000887 1.340718 11 6 0 -0.726715 -1.100115 -0.277991 12 1 0 -1.201756 -2.039438 -0.009128 13 1 0 -0.698238 -1.045378 -1.360952 14 6 0 -1.983171 1.064555 -0.418597 15 1 0 -2.541201 1.860646 0.036362 16 1 0 -1.809683 1.148150 -1.476038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415599 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.130785 2.500630 3.226925 4.123934 3.561196 8 H 2.140155 3.071941 2.644032 3.714024 2.461731 9 C 3.114825 3.633626 3.663065 4.471458 3.716980 10 H 3.633627 4.360946 3.962031 4.849655 3.714336 11 C 2.531552 2.884454 3.536986 4.415805 3.815919 12 H 3.447373 3.802550 4.466900 5.404831 4.629091 13 H 2.706584 2.633503 3.847656 4.548531 4.375665 14 C 3.663065 3.962030 4.055298 4.611839 4.242038 15 H 4.471458 4.849655 4.611839 5.085733 4.639962 16 H 3.716980 3.714335 4.242038 4.639962 4.671917 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 2.531552 3.447373 2.706584 0.000000 10 H 2.884454 3.802550 2.633503 1.077393 0.000000 11 C 1.554605 2.162255 2.171444 1.507661 2.195039 12 H 2.162255 2.400501 2.543111 2.130785 2.500630 13 H 2.171444 2.543111 3.058555 2.140155 3.071941 14 C 3.536985 4.466900 3.847656 1.315709 2.072695 15 H 4.415805 5.404831 4.548531 2.091169 2.415599 16 H 3.815919 4.629091 4.375665 2.092643 3.042770 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226925 2.644032 0.000000 15 H 3.486729 4.123934 3.714024 1.073380 0.000000 16 H 2.768182 3.561196 2.461731 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): 5.3469925 2.3769157 1.8647713 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 219.8402959204 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691334000 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-15 8.50D-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 0.000115778 0.000429426 0.000082279 2 1 -0.000069466 0.000100336 0.000300841 3 6 0.000188143 -0.000446063 0.000110286 4 1 0.000023349 -0.000007907 0.000032625 5 1 0.000095514 -0.000114974 -0.000308682 6 6 0.000024656 0.000016763 -0.000058415 7 1 -0.000012732 0.000027824 -0.000010101 8 1 0.000013742 -0.000005688 -0.000037688 9 6 -0.000115130 0.000429599 -0.000082299 10 1 0.000069618 0.000100218 -0.000300847 11 6 -0.000024630 0.000016803 0.000058414 12 1 0.000012774 0.000027805 0.000010100 13 1 -0.000013750 -0.000005666 0.000037689 14 6 -0.000188817 -0.000445785 -0.000110266 15 1 -0.000023361 -0.000007873 -0.000032624 16 1 -0.000095688 -0.000114816 0.000308690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446063 RMS 0.000168671 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 = 0.366121003 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.25656 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528766 0.051022 -0.280582 2 1 0 1.693421 0.024703 -1.344997 3 6 0 2.005576 1.051791 0.428117 4 1 0 2.561948 1.850863 -0.023604 5 1 0 1.855910 1.116708 1.490538 6 6 0 0.726273 -1.098557 0.274058 7 1 0 1.200280 -2.035938 -0.003654 8 1 0 0.703875 -1.051242 1.357561 9 6 0 -1.528688 0.053345 0.280579 10 1 0 -1.693382 0.027323 1.344996 11 6 0 -0.727932 -1.097471 -0.274008 12 1 0 -1.203354 -2.034122 0.003747 13 1 0 -0.705463 -1.050239 -1.357513 14 6 0 -2.003985 1.054800 -0.428165 15 1 0 -2.559148 1.854733 0.023519 16 1 0 -1.854221 1.119442 -1.490589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.130726 2.507714 3.220093 4.118466 3.549878 8 H 2.139846 3.072569 2.642165 3.712447 2.458632 9 C 3.108526 3.609058 3.675552 4.478492 3.748365 10 H 3.609058 4.325101 3.946199 4.827649 3.715564 11 C 2.532147 2.875629 3.547446 4.424781 3.833073 12 H 3.448645 3.801207 4.472156 5.410301 4.636526 13 H 2.713731 2.628745 3.867394 4.568553 4.400873 14 C 3.675552 3.946199 4.099976 4.652432 4.310921 15 H 4.478492 4.827648 4.652432 5.121314 4.710580 16 H 3.748365 3.715564 4.310921 4.710580 4.759432 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 2.532147 3.448645 2.713731 0.000000 10 H 2.875629 3.801207 2.628745 1.077397 0.000000 11 C 1.554057 2.161438 2.171227 1.507698 2.195091 12 H 2.161438 2.403646 2.537004 2.130726 2.507714 13 H 2.171227 2.537004 3.059062 2.139846 3.072569 14 C 3.547446 4.472156 3.867394 1.315727 2.072748 15 H 4.424781 5.410301 4.568553 2.091155 2.415633 16 H 3.833073 4.636526 4.400873 2.092743 3.042883 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220093 2.642165 0.000000 15 H 3.486744 4.118466 3.712447 1.073367 0.000000 16 H 2.768266 3.549878 2.458632 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): 5.3896925 2.3504734 1.8544335 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 219.6807435202 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691405734 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 8.47D-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 0.000123468 0.000418989 0.000087157 2 1 -0.000060932 0.000093155 0.000311872 3 6 0.000152059 -0.000433340 0.000092902 4 1 0.000020565 -0.000008093 0.000032869 5 1 0.000083319 -0.000107323 -0.000320341 6 6 0.000023551 0.000011969 -0.000053747 7 1 -0.000013830 0.000029415 -0.000008075 8 1 0.000013096 -0.000005028 -0.000039562 9 6 -0.000122836 0.000419173 -0.000087177 10 1 0.000061073 0.000093049 -0.000311877 11 6 -0.000023533 0.000012007 0.000053746 12 1 0.000013875 0.000029395 0.000008074 13 1 -0.000013104 -0.000005006 0.000039562 14 6 -0.000152713 -0.000433115 -0.000092882 15 1 -0.000020577 -0.000008063 -0.000032868 16 1 -0.000083482 -0.000107183 0.000320347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433340 RMS 0.000165417 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 = 0.394608916 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.57092 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525514 0.059021 -0.280041 2 1 0 1.667170 0.051925 -1.348057 3 6 0 2.026217 1.041772 0.437388 4 1 0 2.579695 1.844827 -0.010782 5 1 0 1.900229 1.087151 1.503920 6 6 0 0.727476 -1.095884 0.270080 7 1 0 1.201875 -2.030427 -0.016731 8 1 0 0.711069 -1.056353 1.354047 9 6 0 -1.525423 0.061338 0.280039 10 1 0 -1.667089 0.054505 1.348055 11 6 0 -0.729131 -1.094796 -0.270030 12 1 0 -1.204941 -2.028608 0.016824 13 1 0 -0.712664 -1.055340 -1.353999 14 6 0 -2.024640 1.044812 -0.437435 15 1 0 -2.576905 1.848724 0.010697 16 1 0 -1.898584 1.089952 -1.503970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092841 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.130696 2.514979 3.213125 4.112909 3.538273 8 H 2.139539 3.073073 2.640456 3.710980 2.455846 9 C 3.101921 3.583774 3.687839 4.485243 3.779586 10 H 3.583774 4.287926 3.929952 4.804880 3.717044 11 C 2.532749 2.866944 3.557710 4.433613 3.849848 12 H 3.449886 3.800071 4.477107 5.415509 4.643436 13 H 2.721144 2.624820 3.886954 4.588554 4.425515 14 C 3.687839 3.929951 4.144245 4.692756 4.378956 15 H 4.485243 4.804879 4.692756 5.156646 4.780631 16 H 3.779586 3.717043 4.378956 4.780631 4.845451 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532749 3.449886 2.721144 0.000000 10 H 2.866944 3.800071 2.624820 1.077392 0.000000 11 C 1.553520 2.160636 2.171009 1.507748 2.195190 12 H 2.160636 2.407051 2.530719 2.130696 2.514979 13 H 2.171009 2.530719 3.059498 2.139539 3.073073 14 C 3.557710 4.477107 3.886954 1.315754 2.072806 15 H 4.433613 5.415509 4.588554 2.091149 2.415679 16 H 3.849848 4.643436 4.425515 2.092841 3.042989 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213125 2.640456 0.000000 15 H 3.486744 4.112909 3.710980 1.073356 0.000000 16 H 2.768276 3.538273 2.455846 1.074906 1.824848 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): 5.4347347 2.3247275 1.8441305 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 219.5276856013 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691471138 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000132581 0.000405867 0.000091827 2 1 -0.000051143 0.000084657 0.000320269 3 6 0.000114379 -0.000418269 0.000073413 4 1 0.000017932 -0.000008221 0.000032395 5 1 0.000069955 -0.000098301 -0.000329498 6 6 0.000021873 0.000007831 -0.000047696 7 1 -0.000014584 0.000030324 -0.000005776 8 1 0.000012100 -0.000004115 -0.000040540 9 6 -0.000131968 0.000406064 -0.000091846 10 1 0.000051271 0.000084565 -0.000320274 11 6 -0.000021861 0.000007866 0.000047695 12 1 0.000014630 0.000030302 0.000005774 13 1 -0.000012106 -0.000004095 0.000040540 14 6 -0.000115010 -0.000418100 -0.000073394 15 1 -0.000017945 -0.000008196 -0.000032394 16 1 -0.000070104 -0.000098180 0.000329503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418269 RMS 0.000161615 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 = 0.427452992 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.88529 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522251 0.067193 -0.279106 2 1 0 1.640978 0.079741 -1.349851 3 6 0 2.046771 1.031520 0.446322 4 1 0 2.597401 1.838624 0.001960 5 1 0 1.944364 1.056919 1.516066 6 6 0 0.728642 -1.093139 0.266159 7 1 0 1.203431 -2.024711 -0.029848 8 1 0 0.718150 -1.061577 1.350501 9 6 0 -1.522148 0.069505 0.279103 10 1 0 -1.640855 0.082282 1.349847 11 6 0 -0.730292 -1.092049 -0.266109 12 1 0 -1.206489 -2.022889 0.029940 13 1 0 -0.719753 -1.060553 -1.350452 14 6 0 -2.045210 1.034591 -0.446369 15 1 0 -2.594620 1.842547 -0.002044 16 1 0 -1.942764 1.059787 -1.516115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.130689 2.522415 3.206012 4.107253 3.526369 8 H 2.139233 3.073454 2.638907 3.709625 2.453373 9 C 3.095152 3.557943 3.700083 4.491912 3.810743 10 H 3.557943 4.249565 3.913566 4.781669 3.719051 11 C 2.533369 2.858410 3.567799 4.442325 3.866264 12 H 3.451082 3.799071 4.481796 5.420484 4.649910 13 H 2.728767 2.621701 3.906254 4.608444 4.449509 14 C 3.700083 3.913566 4.188224 4.733003 4.446161 15 H 4.491912 4.781669 4.733003 5.192025 4.850180 16 H 3.810743 3.719051 4.446161 4.850180 4.929898 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 2.533369 3.451082 2.728767 0.000000 10 H 2.858410 3.799071 2.621701 1.077380 0.000000 11 C 1.552997 2.159853 2.170792 1.507812 2.195334 12 H 2.159853 2.410662 2.524328 2.130689 2.522415 13 H 2.170792 2.524328 3.059854 2.139233 3.073454 14 C 3.567799 4.481796 3.906254 1.315787 2.072870 15 H 4.442325 5.420484 4.608444 2.091152 2.415742 16 H 3.866264 4.649910 4.449509 2.092936 3.043091 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084852 1.751710 0.000000 14 C 2.506811 3.206012 2.638907 0.000000 15 H 3.486732 4.107253 3.709625 1.073344 0.000000 16 H 2.768212 3.526369 2.453373 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): 5.4823815 2.2995248 1.8337900 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 219.3795912877 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691529296 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 8.18D-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 0.000143135 0.000389706 0.000095927 2 1 -0.000040196 0.000074901 0.000326029 3 6 0.000073214 -0.000400090 0.000051617 4 1 0.000015259 -0.000008187 0.000031159 5 1 0.000055361 -0.000087937 -0.000336227 6 6 0.000019650 0.000003881 -0.000040231 7 1 -0.000015013 0.000030517 -0.000003208 8 1 0.000010772 -0.000002987 -0.000040657 9 6 -0.000142547 0.000389918 -0.000095945 10 1 0.000040309 0.000074826 -0.000326033 11 6 -0.000019644 0.000003912 0.000040231 12 1 0.000015059 0.000030494 0.000003207 13 1 -0.000010777 -0.000002969 0.000040657 14 6 -0.000073818 -0.000399982 -0.000051598 15 1 -0.000015272 -0.000008165 -0.000031159 16 1 -0.000055494 -0.000087838 0.000336232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400090 RMS 0.000157223 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 = 0.468723886 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.19966 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519059 0.075494 -0.277761 2 1 0 1.615020 0.107992 -1.350346 3 6 0 2.067316 1.021034 0.454884 4 1 0 2.615225 1.832178 0.014558 5 1 0 1.988299 1.026125 1.526922 6 6 0 0.729754 -1.090276 0.262348 7 1 0 1.204920 -2.018783 -0.042835 8 1 0 0.725024 -1.066777 1.346970 9 6 0 -1.518943 0.077801 0.277757 10 1 0 -1.614855 0.110494 1.350341 11 6 0 -0.731400 -1.089184 -0.262298 12 1 0 -1.207969 -2.016958 0.042927 13 1 0 -0.726635 -1.065742 -1.346921 14 6 0 -2.065771 1.024136 -0.454931 15 1 0 -2.612454 1.836127 -0.014642 16 1 0 -1.986746 1.029058 -1.526969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.130697 2.530008 3.198741 4.101482 3.514155 8 H 2.138930 3.073710 2.637522 3.708385 2.451221 9 C 3.088375 3.531764 3.712454 4.498717 3.841936 10 H 3.531764 4.210203 3.897346 4.758371 3.721864 11 C 2.534024 2.850047 3.577735 4.450945 3.882345 12 H 3.452228 3.798143 4.486268 5.425262 4.656041 13 H 2.736542 2.619353 3.925213 4.628131 4.472778 14 C 3.712454 3.897346 4.232041 4.773371 4.512563 15 H 4.498717 4.758371 4.773371 5.227762 4.919293 16 H 3.841936 3.721864 4.512563 4.919293 5.012708 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 2.534024 3.452228 2.736542 0.000000 10 H 2.850047 3.798143 2.619353 1.077360 0.000000 11 C 1.552490 2.159087 2.170580 1.507892 2.195524 12 H 2.159087 2.414414 2.517903 2.130697 2.530008 13 H 2.170580 2.517903 3.060124 2.138930 3.073710 14 C 3.577735 4.486268 3.925213 1.315827 2.072939 15 H 4.450945 5.425262 4.628131 2.091165 2.415822 16 H 3.882345 4.656041 4.472778 2.093028 3.043186 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198741 2.637522 0.000000 15 H 3.486709 4.101482 3.708385 1.073334 0.000000 16 H 2.768074 3.514155 2.451221 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329147 2.2747100 1.8233383 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 219.2348433618 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(f)\(F)CHAIR.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) = -231.691579029 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000155033 0.000370156 0.000099154 2 1 -0.000028180 0.000063957 0.000328727 3 6 0.000027075 -0.000378095 0.000027351 4 1 0.000012395 -0.000007873 0.000029060 5 1 0.000039501 -0.000076257 -0.000340167 6 6 0.000016907 -0.000000241 -0.000031364 7 1 -0.000015082 0.000029885 -0.000000419 8 1 0.000009124 -0.000001693 -0.000039837 9 6 -0.000154473 0.000370385 -0.000099171 10 1 0.000028276 0.000063899 -0.000328730 11 6 -0.000016908 -0.000000214 0.000031364 12 1 0.000015127 0.000029862 0.000000418 13 1 -0.000009126 -0.000001677 0.000039837 14 6 -0.000027646 -0.000378056 -0.000027334 15 1 -0.000012407 -0.000007856 -0.000029059 16 1 -0.000039616 -0.000076182 0.000340171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378095 RMS 0.000152271 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 = 0.524687411 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.51402 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 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 0.62871 4 -0.00964 0.94301 5 -0.01551 1.25729 6 -0.02166 1.57155 7 -0.02767 1.88579 8 -0.03324 2.19997 9 -0.03821 2.51405 10 -0.04255 2.82802 11 -0.04629 3.14198 12 -0.04954 3.45607 13 -0.05239 3.77029 14 -0.05490 4.08459 15 -0.05712 4.39892 16 -0.05907 4.71327 17 -0.06079 5.02763 18 -0.06230 5.34199 19 -0.06363 5.65635 20 -0.06480 5.97070 21 -0.06584 6.28506 22 -0.06674 6.59943 23 -0.06753 6.91380 24 -0.06823 7.22819 25 -0.06883 7.54258 26 -0.06936 7.85696 27 -0.06980 8.17134 28 -0.07018 8.48570 29 -0.07050 8.80002 30 -0.07077 9.11428 31 -0.07099 9.42847 32 -0.07117 9.74257 33 -0.07132 10.05663 34 -0.07145 10.37072 35 -0.07156 10.68489 36 -0.07167 10.99915 37 -0.07176 11.31347 38 -0.07185 11.62782 39 -0.07194 11.94219 40 -0.07201 12.25656 41 -0.07208 12.57092 42 -0.07215 12.88529 43 -0.07221 13.19966 44 -0.07226 13.51402 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519059 0.075494 -0.277761 2 1 0 1.615020 0.107992 -1.350346 3 6 0 2.067316 1.021034 0.454884 4 1 0 2.615225 1.832178 0.014558 5 1 0 1.988299 1.026125 1.526922 6 6 0 0.729754 -1.090276 0.262348 7 1 0 1.204920 -2.018783 -0.042835 8 1 0 0.725024 -1.066777 1.346970 9 6 0 -1.518943 0.077801 0.277757 10 1 0 -1.614855 0.110494 1.350341 11 6 0 -0.731400 -1.089184 -0.262298 12 1 0 -1.207969 -2.016958 0.042927 13 1 0 -0.726635 -1.065742 -1.346921 14 6 0 -2.065771 1.024136 -0.454931 15 1 0 -2.612454 1.836127 -0.014642 16 1 0 -1.986746 1.029058 -1.526969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.130697 2.530008 3.198741 4.101482 3.514155 8 H 2.138930 3.073710 2.637522 3.708385 2.451221 9 C 3.088375 3.531764 3.712454 4.498717 3.841936 10 H 3.531764 4.210203 3.897346 4.758371 3.721864 11 C 2.534024 2.850047 3.577735 4.450945 3.882345 12 H 3.452228 3.798143 4.486268 5.425262 4.656041 13 H 2.736542 2.619353 3.925213 4.628131 4.472778 14 C 3.712454 3.897346 4.232041 4.773371 4.512563 15 H 4.498717 4.758371 4.773371 5.227762 4.919293 16 H 3.841936 3.721864 4.512563 4.919293 5.012708 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 2.534024 3.452228 2.736542 0.000000 10 H 2.850047 3.798143 2.619353 1.077360 0.000000 11 C 1.552490 2.159087 2.170580 1.507892 2.195524 12 H 2.159087 2.414414 2.517903 2.130697 2.530008 13 H 2.170580 2.517903 3.060124 2.138930 3.073710 14 C 3.577735 4.486268 3.925213 1.315827 2.072939 15 H 4.450945 5.425262 4.628131 2.091165 2.415822 16 H 3.882345 4.656041 4.472778 2.093028 3.043186 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198741 2.637522 0.000000 15 H 3.486709 4.101482 3.708385 1.073334 0.000000 16 H 2.768074 3.514155 2.451221 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329147 2.2747100 1.8233383 ********************************************************************** 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 0.36338 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 -- 0.94328 0.95039 1.01877 1.02722 1.05435 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 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27657 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267894 0.398271 0.548313 -0.051179 -0.054759 0.268842 2 H 0.398271 0.462422 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040426 5.185864 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268842 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.048455 -0.000441 0.000914 -0.000063 0.000067 0.387636 8 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091707 -0.000211 0.000742 -0.000071 -0.000006 0.246647 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 13 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.048455 -0.049951 0.001076 0.000144 -0.091707 0.003914 2 H -0.000441 0.002264 0.000144 0.000013 -0.000211 -0.000032 3 C 0.000914 0.001887 0.000818 0.000025 0.000742 -0.000048 4 H -0.000063 0.000054 0.000007 0.000000 -0.000071 0.000001 5 H 0.000067 0.002350 0.000060 0.000032 -0.000006 0.000000 6 C 0.387636 0.391173 -0.091707 -0.000211 0.246647 -0.044729 7 H 0.504488 -0.023300 0.003914 -0.000032 -0.044729 -0.001539 8 H -0.023300 0.500307 -0.001501 0.001932 -0.041275 -0.000989 9 C 0.003914 -0.001501 5.267894 0.398271 0.268842 -0.048455 10 H -0.000032 0.001932 0.398271 0.462422 -0.041344 -0.000441 11 C -0.044729 -0.041275 0.268842 -0.041344 5.459645 0.387636 12 H -0.001539 -0.000989 -0.048455 -0.000441 0.387636 0.504488 13 H -0.000989 0.002894 -0.049951 0.002264 0.391173 -0.023300 14 C -0.000048 0.000117 0.548313 -0.040426 -0.078619 0.000914 15 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 -0.000063 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.000067 13 14 15 16 1 C -0.001501 0.000818 0.000007 0.000060 2 H 0.001932 0.000025 0.000000 0.000032 3 C 0.000117 -0.000011 0.000009 0.000002 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000071 -0.000006 7 H -0.000989 -0.000048 0.000001 0.000000 8 H 0.002894 0.000117 0.000000 0.000006 9 C -0.049951 0.548313 -0.051179 -0.054759 10 H 0.002264 -0.040426 -0.002170 0.002328 11 C 0.391173 -0.078619 0.002621 -0.002003 12 H -0.023300 0.000914 -0.000063 0.000067 13 H 0.500307 0.001887 0.000054 0.002350 14 C 0.001887 5.185864 0.396278 0.399826 15 H 0.000054 0.396278 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471517 Mulliken charges: 1 1 C -0.191787 2 H 0.217193 3 C -0.415692 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.222577 8 H 0.214033 9 C -0.191787 10 H 0.217193 11 C -0.457341 12 H 0.222577 13 H 0.214033 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 0.025405 3 C -0.004674 6 C -0.020731 9 C 0.025405 11 C -0.020731 14 C -0.004674 APT charges: 1 1 C -0.480138 2 H 0.423330 3 C -0.903161 4 H 0.595984 5 H 0.394934 6 C -0.914512 7 H 0.501429 8 H 0.382134 9 C -0.480138 10 H 0.423330 11 C -0.914512 12 H 0.501429 13 H 0.382134 14 C -0.903161 15 H 0.595984 16 H 0.394934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056807 3 C 0.087756 6 C -0.030949 9 C -0.056807 11 C -0.030949 14 C 0.087756 Electronic spatial extent (au): = 723.7145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1945 ZZ= -36.3209 XY= 0.0028 XZ= -0.5880 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= 0.6265 ZZ= 2.5001 XY= 0.0028 XZ= -0.5880 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0174 YYY= -0.6048 ZZZ= -0.0001 XYY= -0.0120 XXY= 7.6824 XXZ= 0.0012 XZZ= 0.0008 YZZ= 1.1670 YYZ= -0.0013 XYZ= 0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2114 YYYY= -258.7838 ZZZZ= -99.8240 XXXY= 0.2144 XXXZ= -38.0175 YYYX= 0.1023 YYYZ= 0.0277 ZZZX= -28.6847 ZZZY= 0.0237 XXYY= -131.7695 XXZZ= -117.7594 YYZZ= -63.0240 XXYZ= 0.0116 YYXZ= -11.5341 ZZXY= 0.0412 N-N= 2.192348433618D+02 E-N=-9.767309549224D+02 KE= 2.312753264174D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.614 0.012 52.551 4.476 -0.003 52.014 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 5 minutes 54.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:58:07 2016.