Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.c hk 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; --------------- Chair_TS_part_F --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97748 1.20582 -0.25671 H 1.30147 2.12525 0.19873 H 0.82348 1.27779 -1.31741 C 1.41253 -0.00053 0.27765 C 0.97658 -1.2065 -0.25682 H 1.80436 -0.00072 1.27961 H 1.3 -2.12627 0.19834 H 0.82223 -1.27806 -1.3175 C -0.97751 -1.20583 0.25682 H -1.30149 -2.12537 -0.1984 H -0.82328 -1.27766 1.31751 C -1.4125 0.00049 -0.27765 C -0.97657 1.20654 0.2567 H -1.80446 0.00056 -1.27955 H -1.30009 2.12621 -0.1986 H -0.82226 1.27837 1.31737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977478 1.205817 -0.256712 2 1 0 1.301474 2.125249 0.198726 3 1 0 0.823483 1.277787 -1.317407 4 6 0 1.412530 -0.000533 0.277650 5 6 0 0.976577 -1.206496 -0.256825 6 1 0 1.804359 -0.000722 1.279611 7 1 0 1.300003 -2.126266 0.198338 8 1 0 0.822234 -1.278061 -1.317504 9 6 0 -0.977507 -1.205827 0.256823 10 1 0 -1.301493 -2.125373 -0.198405 11 1 0 -0.823285 -1.277658 1.317509 12 6 0 -1.412500 0.000486 -0.277650 13 6 0 -0.976571 1.206537 0.256700 14 1 0 -1.804464 0.000561 -1.279553 15 1 0 -1.300086 2.126213 -0.198600 16 1 0 -0.822264 1.278365 1.317367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 H 1.074229 1.801479 0.000000 4 C 1.389278 2.130143 2.127272 0.000000 5 C 2.412314 3.378404 2.705538 1.389269 0.000000 6 H 2.121262 2.437408 3.056338 1.075850 2.121261 7 H 3.378442 4.251515 3.756611 2.130186 1.075990 8 H 2.705370 3.756480 2.555848 2.127215 1.074236 9 C 3.146699 4.036483 3.448203 2.676835 2.020465 10 H 4.036575 5.000094 4.165235 3.479582 2.457102 11 H 3.447980 4.164859 4.023049 2.776909 2.392299 12 C 2.676800 3.479541 2.777087 2.879089 2.676738 13 C 2.020372 2.457007 2.392296 2.676800 3.146621 14 H 3.199695 4.043075 2.922130 3.574064 3.199554 15 H 2.457194 2.631726 2.545800 3.479676 4.036525 16 H 2.392083 2.545355 3.106528 2.776850 3.447963 6 7 8 9 10 6 H 0.000000 7 H 2.437511 0.000000 8 H 3.056332 1.801525 0.000000 9 C 3.199555 2.457170 2.392236 0.000000 10 H 4.042893 2.631575 2.545690 1.075995 0.000000 11 H 2.921731 2.545787 3.106610 1.074244 1.801472 12 C 3.573967 3.479556 2.776692 1.389269 2.130230 13 C 3.199592 4.036554 3.447759 2.412364 3.378508 14 H 4.424129 4.042928 2.921619 2.121244 2.437511 15 H 4.043084 5.000160 4.164765 3.378454 4.251586 16 H 2.921752 4.165064 4.022714 2.705561 3.756682 11 12 13 14 15 11 H 0.000000 12 C 2.127289 0.000000 13 C 2.705557 1.389288 0.000000 14 H 3.056352 1.075846 2.121286 0.000000 15 H 3.756629 2.130165 1.075994 2.437468 0.000000 16 H 2.556023 2.127306 1.074237 3.056385 1.801476 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): 4.5907488 4.0337022 2.4716550 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 231.7598307294 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) = -231.619322467 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88002 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48857 1.61265 1.62737 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95843 2.00056 2.28242 2.30812 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373158 0.387642 0.397082 0.438429 -0.112866 -0.042377 2 H 0.387642 0.471770 -0.024075 -0.044485 0.003387 -0.002379 3 H 0.397082 -0.024075 0.474390 -0.049730 0.000553 0.002274 4 C 0.438429 -0.044485 -0.049730 5.303766 0.438464 0.407689 5 C -0.112866 0.003387 0.000553 0.438464 5.373157 -0.042377 6 H -0.042377 -0.002379 0.002274 0.407689 -0.042377 0.468740 7 H 0.003386 -0.000062 -0.000042 -0.044475 0.387644 -0.002377 8 H 0.000555 -0.000042 0.001856 -0.049745 0.397085 0.002275 9 C -0.018450 0.000187 0.000460 -0.055801 0.093286 0.000216 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010549 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006389 -0.020999 0.000398 12 C -0.055805 0.001084 -0.006386 -0.052648 -0.055811 0.000010 13 C 0.093351 -0.010557 -0.021001 -0.055812 -0.018450 0.000218 14 H 0.000216 -0.000016 0.000397 0.000010 0.000217 0.000004 15 H -0.010549 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.021016 -0.000564 0.000959 -0.006388 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018450 0.000187 0.000460 -0.055805 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001856 0.000460 -0.000011 -0.000005 -0.006386 4 C -0.044475 -0.049745 -0.055801 0.001083 -0.006389 -0.052648 5 C 0.387644 0.397085 0.093286 -0.010549 -0.020999 -0.055811 6 H -0.002377 0.002275 0.000216 -0.000016 0.000398 0.000010 7 H 0.471741 -0.024070 -0.010550 -0.000292 -0.000563 0.001083 8 H -0.024070 0.474401 -0.021006 -0.000563 0.000959 -0.006391 9 C -0.010550 -0.021006 5.373141 0.387639 0.397085 0.438472 10 H -0.000292 -0.000563 0.387639 0.471751 -0.024079 -0.044473 11 H -0.000563 0.000959 0.397085 -0.024079 0.474394 -0.049733 12 C 0.001083 -0.006391 0.438472 -0.044473 -0.049733 5.303744 13 C 0.000187 0.000461 -0.112846 0.003385 0.000555 0.438425 14 H -0.000016 0.000398 -0.042376 -0.002377 0.002274 0.407687 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000556 -0.000042 0.001855 -0.049729 13 14 15 16 1 C 0.093351 0.000216 -0.010549 -0.021016 2 H -0.010557 -0.000016 -0.000292 -0.000564 3 H -0.021001 0.000397 -0.000563 0.000959 4 C -0.055812 0.000010 0.001083 -0.006388 5 C -0.018450 0.000217 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112846 -0.042376 0.003385 0.000556 10 H 0.003385 -0.002377 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438425 0.407687 -0.044481 -0.049729 13 C 5.373135 -0.042371 0.387643 0.397083 14 H -0.042371 0.468719 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471761 -0.024076 16 H 0.397083 0.002274 -0.024076 0.474396 Mulliken charges: 1 1 C -0.433404 2 H 0.218414 3 H 0.223841 4 C -0.225052 5 C -0.433389 6 H 0.207323 7 H 0.218419 8 H 0.223842 9 C -0.433398 10 H 0.218418 11 H 0.223841 12 C -0.225047 13 C -0.433405 14 H 0.207339 15 H 0.218411 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 4 C -0.017729 5 C 0.008871 9 C 0.008861 12 C -0.017708 13 C 0.008854 APT charges: 1 1 C -0.980318 2 H 0.531870 3 H 0.401524 4 C -0.373678 5 C -0.980238 6 H 0.467465 7 H 0.531942 8 H 0.401414 9 C -0.980246 10 H 0.531923 11 H 0.401491 12 C -0.373778 13 C -0.980294 14 H 0.467518 15 H 0.531936 16 H 0.401469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046925 4 C 0.093787 5 C -0.046881 9 C -0.046832 12 C 0.093740 13 C -0.046889 Electronic spatial extent (au): = 569.8853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6419 ZZ= -36.8768 XY= 0.0030 XZ= 2.0256 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3225 ZZ= 2.0877 XY= 0.0030 XZ= 2.0256 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= -0.0023 ZZZ= -0.0001 XYY= -0.0006 XXY= 0.0001 XXZ= -0.0010 XZZ= 0.0003 YZZ= 0.0006 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6443 YYYY= -308.2144 ZZZZ= -86.4961 XXXY= 0.0196 XXXZ= 13.2394 YYYX= 0.0044 YYYZ= -0.0040 ZZZX= 2.6544 ZZZY= -0.0017 XXYY= -111.4817 XXZZ= -73.4630 YYZZ= -68.8258 XXYZ= -0.0028 YYXZ= 4.0259 ZZXY= 0.0022 N-N= 2.317598307294D+02 E-N=-1.001860467594D+03 KE= 2.312267252036D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.871 0.003 69.189 7.400 -0.003 45.876 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 -0.000004293 0.000009254 0.000003031 2 1 0.000006902 0.000004498 -0.000005349 3 1 -0.000009594 0.000003526 -0.000008054 4 6 -0.000020075 -0.000017902 0.000013610 5 6 0.000022146 0.000019416 -0.000005622 6 1 -0.000000699 -0.000000889 0.000000644 7 1 -0.000001616 -0.000001292 -0.000001939 8 1 -0.000000744 -0.000015044 -0.000002402 9 6 0.000000531 0.000012057 0.000008755 10 1 -0.000008098 0.000008747 -0.000003721 11 1 0.000005320 0.000000102 -0.000003160 12 6 -0.000001530 -0.000016199 0.000006000 13 6 0.000008885 -0.000009922 -0.000000078 14 1 0.000004893 0.000004130 -0.000004557 15 1 0.000006170 0.000000092 -0.000001365 16 1 -0.000008200 -0.000000574 0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022146 RMS 0.000008552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000253 1.202324 -0.259931 2 1 0 1.301376 2.126365 0.200897 3 1 0 0.812942 1.275395 -1.314607 4 6 0 1.412532 0.006411 0.277652 5 6 0 0.953801 -1.209973 -0.253602 6 1 0 1.804350 0.002161 1.279616 7 1 0 1.300102 -2.125150 0.196164 8 1 0 0.832765 -1.280456 -1.320308 9 6 0 -0.954733 -1.209318 0.253602 10 1 0 -1.301587 -2.124257 -0.196234 11 1 0 -0.833820 -1.280048 1.320313 12 6 0 -1.412498 0.007431 -0.277649 13 6 0 -0.999349 1.203062 0.259921 14 1 0 -1.804469 0.003444 -1.279550 15 1 0 -1.299995 2.127330 -0.200773 16 1 0 -0.811727 1.275971 1.314561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075588 0.000000 3 H 1.073669 1.805400 0.000000 4 C 1.374473 2.124253 2.122526 0.000000 5 C 2.412752 3.385045 2.706034 1.404370 0.000000 6 H 2.111200 2.434925 3.055160 1.075858 2.131539 7 H 3.371945 4.251517 3.752793 2.136078 1.076923 8 H 2.704930 3.760331 2.555934 2.132049 1.075862 9 C 3.146697 4.027355 3.428958 2.661300 1.974780 10 H 4.045821 5.000092 4.156877 3.482924 2.434334 11 H 3.467443 4.173225 4.023048 2.790737 2.382794 12 C 2.692481 3.476205 2.763259 2.879089 2.661207 13 C 2.066072 2.479780 2.401826 2.692481 3.146623 14 H 3.216116 4.042869 2.910314 3.574070 3.183237 15 H 2.479975 2.632199 2.535927 3.476347 4.027403 16 H 2.401608 2.535473 3.090643 2.763022 3.428723 6 7 8 9 10 6 H 0.000000 7 H 2.439997 0.000000 8 H 3.057562 1.797665 0.000000 9 C 3.183225 2.434405 2.382730 0.000000 10 H 4.043097 2.631115 2.555583 1.076928 0.000000 11 H 2.933540 2.555686 3.122561 1.075870 1.797613 12 C 3.573963 3.482901 2.790520 1.404370 2.136124 13 C 3.216002 4.045804 3.467222 2.412801 3.372014 14 H 4.424127 4.043143 2.933439 2.131524 2.439994 15 H 4.042877 5.000165 4.173132 3.385098 4.251590 16 H 2.909927 4.156713 4.022712 2.706058 3.752868 11 12 13 14 15 11 H 0.000000 12 C 2.132124 0.000000 13 C 2.705118 1.374484 0.000000 14 H 3.057580 1.075854 2.111225 0.000000 15 H 3.760485 2.124274 1.075593 2.434984 0.000000 16 H 2.556121 2.122558 1.073678 3.055204 1.805396 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): 4.5906569 4.0328693 2.4713261 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 231.7586546193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= -0.000001 0.000015 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) = -231.620546017 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.82D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.012549214 -0.001223032 -0.002190309 2 1 0.000065595 -0.000085595 0.000005355 3 1 -0.000502527 -0.000156376 0.000489200 4 6 0.000040931 0.003538816 0.000365990 5 6 -0.012661216 -0.002315998 0.001539822 6 1 0.000048795 0.000132617 -0.000014012 7 1 -0.000005725 0.000192261 -0.000168114 8 1 0.000398527 -0.000082357 0.000250102 9 6 0.012683191 -0.002331856 -0.001536728 10 1 -0.000003706 0.000202247 0.000162191 11 1 -0.000394109 -0.000066997 -0.000255767 12 6 -0.000060222 0.003541467 -0.000346090 13 6 -0.012545132 -0.001232476 0.002193634 14 1 -0.000045200 0.000137610 0.000010406 15 1 -0.000052955 -0.000089821 -0.000012275 16 1 0.000484539 -0.000160509 -0.000493407 ------------------------------------------------------------------- Cartesian Forces: Max 0.012683191 RMS 0.003794693 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 = 0.000006096 at pt 1 Maximum DWI gradient std dev = 0.024396838 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 1.023046 1.199652 -0.263302 2 1 0 1.303900 2.127283 0.201893 3 1 0 0.801505 1.272723 -1.310462 4 6 0 1.412479 0.012922 0.278099 5 6 0 0.930882 -1.213831 -0.250247 6 1 0 1.805935 0.004811 1.279361 7 1 0 1.300543 -2.123781 0.193589 8 1 0 0.840738 -1.282571 -1.321304 9 6 0 -0.931793 -1.213179 0.250238 10 1 0 -1.302109 -2.122837 -0.193653 11 1 0 -0.841718 -1.282037 1.321292 12 6 0 -1.412468 0.013945 -0.278086 13 6 0 -1.022142 1.200387 0.263301 14 1 0 -1.805981 0.006128 -1.279328 15 1 0 -1.302359 2.128226 -0.201871 16 1 0 -0.800502 1.273292 1.310446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075074 0.000000 3 H 1.072830 1.808284 0.000000 4 C 1.361287 2.118518 2.117526 0.000000 5 C 2.415277 3.392140 2.706242 1.419861 0.000000 6 H 2.102468 2.432666 3.053468 1.075824 2.142546 7 H 3.366149 4.251073 3.747992 2.141300 1.077797 8 H 2.704447 3.763210 2.555619 2.136184 1.077040 9 C 3.147518 4.019868 3.408785 2.645696 1.928742 10 H 4.055876 5.001126 4.147564 3.486116 2.411586 11 H 3.485264 4.180932 4.019094 2.801174 2.369915 12 C 2.708846 3.474943 2.748090 2.879179 2.645657 13 C 2.111896 2.504670 2.409907 2.708814 3.147457 14 H 3.234223 4.045327 2.899002 3.575487 3.168237 15 H 2.504702 2.637349 2.527272 3.474943 4.019832 16 H 2.409861 2.527191 3.071740 2.748010 3.408699 6 7 8 9 10 6 H 0.000000 7 H 2.442380 0.000000 8 H 3.058172 1.792751 0.000000 9 C 3.168240 2.411582 2.369899 0.000000 10 H 4.044329 2.631303 2.563091 1.077800 0.000000 11 H 2.944113 2.563109 3.132726 1.077038 1.792753 12 C 3.575450 3.486083 2.801106 1.419862 2.141295 13 C 3.234161 4.055837 3.485165 2.415292 3.366157 14 H 4.426378 4.044315 2.944083 2.142542 2.442349 15 H 4.045297 5.001104 4.180853 3.392153 4.251071 16 H 2.898883 4.147512 4.018981 2.706254 3.748015 11 12 13 14 15 11 H 0.000000 12 C 2.136197 0.000000 13 C 2.704501 1.361287 0.000000 14 H 3.058169 1.075824 2.102466 0.000000 15 H 3.763257 2.118517 1.075077 2.432662 0.000000 16 H 2.555684 2.117520 1.072823 3.053460 1.808279 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): 4.5883485 4.0305839 2.4695381 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 231.7437188918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 0.000010 -0.000002 Rot= 1.000000 0.000001 -0.000045 0.000001 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) = -231.623965428 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 9.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022680582 -0.001876777 -0.003944813 2 1 0.000352145 -0.000018654 -0.000004357 3 1 -0.000829264 -0.000254960 0.000676891 4 6 0.000007768 0.005626450 0.000694179 5 6 -0.022885863 -0.003809368 0.003344978 6 1 0.000162706 0.000213235 -0.000034950 7 1 -0.000087608 0.000252192 -0.000246726 8 1 0.000530983 -0.000136204 0.000223795 9 6 0.022886978 -0.003821468 -0.003348762 10 1 0.000088295 0.000253366 0.000248279 11 1 -0.000529819 -0.000134570 -0.000223023 12 6 -0.000008414 0.005627125 -0.000694256 13 6 -0.022685402 -0.001858983 0.003942468 14 1 -0.000161386 0.000213752 0.000034113 15 1 -0.000349633 -0.000020121 0.000004115 16 1 0.000827934 -0.000255016 -0.000671932 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886978 RMS 0.006822557 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 = 0.000017068 at pt 18 Maximum DWI gradient std dev = 0.017240033 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 1.045989 1.197715 -0.266995 2 1 0 1.309752 2.128115 0.201784 3 1 0 0.791239 1.270128 -1.305874 4 6 0 1.412414 0.018501 0.278785 5 6 0 0.907798 -1.217498 -0.246592 6 1 0 1.808414 0.006967 1.278957 7 1 0 1.299396 -2.122241 0.191272 8 1 0 0.846024 -1.284253 -1.321013 9 6 0 -0.908708 -1.216858 0.246582 10 1 0 -1.300959 -2.121297 -0.191327 11 1 0 -0.846996 -1.283704 1.321001 12 6 0 -1.412402 0.019525 -0.278773 13 6 0 -1.045088 1.198467 0.266995 14 1 0 -1.808446 0.008289 -1.278931 15 1 0 -1.308193 2.129061 -0.201768 16 1 0 -0.790254 1.270691 1.305867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.072107 1.810533 0.000000 4 C 1.350069 2.113513 2.112717 0.000000 5 C 2.419249 3.399372 2.706279 1.434696 0.000000 6 H 2.095027 2.430686 3.051487 1.075775 2.153537 7 H 3.361001 4.250382 3.742705 2.145509 1.078719 8 H 2.703906 3.765397 2.555014 2.139468 1.078264 9 C 3.148771 4.014027 3.388958 2.629592 1.882262 10 H 4.065677 5.002784 4.137786 3.487425 2.387156 11 H 3.501793 4.188641 4.013271 2.808360 2.353939 12 C 2.726161 3.476666 2.734040 2.879315 2.629560 13 C 2.158182 2.532542 2.418915 2.726128 3.148717 14 H 3.253697 4.050844 2.889866 3.577781 3.153768 15 H 2.532555 2.648866 2.522782 3.476650 4.013985 16 H 2.418885 2.522736 3.053246 2.733975 3.388892 6 7 8 9 10 6 H 0.000000 7 H 2.444521 0.000000 8 H 3.058315 1.787394 0.000000 9 C 3.153775 2.387153 2.353928 0.000000 10 H 4.044681 2.628351 2.566392 1.078720 0.000000 11 H 2.952761 2.566405 3.137922 1.078264 1.787395 12 C 3.577756 3.487400 2.808307 1.434695 2.145504 13 C 3.253646 4.065642 3.501710 2.419258 3.361006 14 H 4.429951 4.044668 2.952735 2.153533 2.444496 15 H 4.050811 5.002757 4.188565 3.399380 4.250377 16 H 2.889774 4.137747 4.013184 2.706292 3.742726 11 12 13 14 15 11 H 0.000000 12 C 2.139478 0.000000 13 C 2.703948 1.350069 0.000000 14 H 3.058312 1.075775 2.095025 0.000000 15 H 3.765433 2.113511 1.074695 2.430680 0.000000 16 H 2.555070 2.112716 1.072106 3.051484 1.810532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849927 4.0265400 2.4666538 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 231.7211920985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000001 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628956987 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 3.89D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.029237751 -0.001591764 -0.005333625 2 1 0.000880445 0.000032039 -0.000124499 3 1 -0.000920517 -0.000291074 0.000777177 4 6 -0.000096938 0.006008279 0.001168942 5 6 -0.029361927 -0.004484899 0.004763113 6 1 0.000314266 0.000202565 -0.000059127 7 1 -0.000287538 0.000272524 -0.000260657 8 1 0.000356095 -0.000151614 0.000300774 9 6 0.029362216 -0.004501864 -0.004764270 10 1 0.000288018 0.000272361 0.000261279 11 1 -0.000355503 -0.000150397 -0.000300785 12 6 0.000098346 0.006009647 -0.001170048 13 6 -0.029240876 -0.001569890 0.005335584 14 1 -0.000313512 0.000202985 0.000058679 15 1 -0.000879328 0.000032602 0.000124041 16 1 0.000919001 -0.000291498 -0.000776577 ------------------------------------------------------------------- Cartesian Forces: Max 0.029362216 RMS 0.008735290 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 = 0.000017510 at pt 28 Maximum DWI gradient std dev = 0.010884393 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # 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 1.069118 1.196546 -0.271041 2 1 0 1.320145 2.128923 0.200185 3 1 0 0.782771 1.267834 -1.301143 4 6 0 1.412262 0.022975 0.279727 5 6 0 0.884729 -1.220816 -0.242617 6 1 0 1.811869 0.008355 1.278371 7 1 0 1.296140 -2.120685 0.189385 8 1 0 0.848063 -1.285585 -1.319474 9 6 0 -0.885639 -1.220190 0.242607 10 1 0 -1.297699 -2.119743 -0.189435 11 1 0 -0.849032 -1.285026 1.319461 12 6 0 -1.412249 0.024000 -0.279716 13 6 0 -1.068220 1.197315 0.271044 14 1 0 -1.811895 0.009680 -1.278349 15 1 0 -1.318579 2.129877 -0.200172 16 1 0 -0.781797 1.268392 1.301138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.071534 1.812244 0.000000 4 C 1.341030 2.109462 2.108336 0.000000 5 C 2.424550 3.406818 2.706334 1.448500 0.000000 6 H 2.089056 2.429216 3.049463 1.075727 2.164222 7 H 3.356717 4.249689 3.737282 2.148703 1.079653 8 H 2.703525 3.767105 2.554319 2.141983 1.079425 9 C 3.150479 4.010466 3.370017 2.612888 1.835659 10 H 4.075078 5.005605 4.127944 3.486438 2.360909 11 H 3.516702 4.196802 4.005924 2.811647 2.334553 12 C 2.744471 3.482382 2.721864 2.879382 2.612862 13 C 2.205011 2.564605 2.429590 2.744438 3.150431 14 H 3.274684 4.060410 2.883706 3.580917 3.139847 15 H 2.564611 2.668923 2.524069 3.482360 4.010425 16 H 2.429567 2.524039 3.036402 2.721808 3.369962 6 7 8 9 10 6 H 0.000000 7 H 2.446360 0.000000 8 H 3.058104 1.781802 0.000000 9 C 3.139853 2.360907 2.334544 0.000000 10 H 4.043844 2.621356 2.564587 1.079653 0.000000 11 H 2.958870 2.564597 3.137532 1.079425 1.781803 12 C 3.580896 3.486417 2.811604 1.448499 2.148699 13 C 3.274637 4.075045 3.516629 2.424557 3.356721 14 H 4.434917 4.043833 2.958848 2.164218 2.446339 15 H 4.060376 5.005575 4.196731 3.406822 4.249685 16 H 2.883629 4.127912 4.005851 2.706346 3.737302 11 12 13 14 15 11 H 0.000000 12 C 2.141992 0.000000 13 C 2.703560 1.341030 0.000000 14 H 3.058101 1.075727 2.089054 0.000000 15 H 3.767137 2.109459 1.074428 2.429210 0.000000 16 H 2.554368 2.108336 1.071534 3.049460 1.812243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807784 4.0203530 2.4626369 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 231.6880732128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.634822497 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 7.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.032434047 -0.000863499 -0.006268364 2 1 0.001562500 0.000066774 -0.000309115 3 1 -0.000772646 -0.000257496 0.000796148 4 6 -0.000273171 0.005138516 0.001594865 5 6 -0.032021960 -0.004335823 0.005682743 6 1 0.000462168 0.000111994 -0.000087501 7 1 -0.000571406 0.000262300 -0.000218546 8 1 0.000003194 -0.000126528 0.000399978 9 6 0.032021727 -0.004355479 -0.005683409 10 1 0.000571889 0.000261909 0.000219007 11 1 -0.000002811 -0.000125760 -0.000399995 12 6 0.000274851 0.005139601 -0.001596038 13 6 -0.032436572 -0.000839003 0.006269933 14 1 -0.000461669 0.000112478 0.000087162 15 1 -0.001561772 0.000067968 0.000308885 16 1 0.000771631 -0.000257953 -0.000795753 ------------------------------------------------------------------- Cartesian Forces: Max 0.032436572 RMS 0.009579441 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 = 0.000014770 at pt 33 Maximum DWI gradient std dev = 0.007884089 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # 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 1.092494 1.196033 -0.275424 2 1 0 1.336016 2.129657 0.196902 3 1 0 0.776690 1.266117 -1.296509 4 6 0 1.411986 0.026323 0.280891 5 6 0 0.862008 -1.223646 -0.238388 6 1 0 1.816304 0.008724 1.277553 7 1 0 1.290536 -2.119241 0.188021 8 1 0 0.846794 -1.286505 -1.316906 9 6 0 -0.862919 -1.223035 0.238377 10 1 0 -1.292092 -2.118303 -0.188068 11 1 0 -0.847760 -1.285942 1.316893 12 6 0 -1.411971 0.027349 -0.280881 13 6 0 -1.091597 1.196821 0.275428 14 1 0 -1.816328 0.010054 -1.277532 15 1 0 -1.334445 2.130624 -0.196891 16 1 0 -0.775724 1.266671 1.296506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.071101 1.813511 0.000000 4 C 1.334085 2.106381 2.104490 0.000000 5 C 2.430915 3.414499 2.706625 1.461010 0.000000 6 H 2.084549 2.428341 3.047561 1.075694 2.174280 7 H 3.353363 4.249151 3.732092 2.151004 1.080532 8 H 2.703341 3.768437 2.553666 2.143809 1.080455 9 C 3.152701 4.009686 3.352621 2.595745 1.789603 10 H 4.083957 5.010022 4.118592 3.483013 2.333043 11 H 3.529909 4.205898 3.997713 2.811012 2.312161 12 C 2.763730 3.492766 2.712248 2.879292 2.595723 13 C 2.252486 2.601857 2.442598 2.763697 3.152657 14 H 3.297273 4.074794 2.881284 3.584823 3.126551 15 H 2.601857 2.699340 2.532474 3.492741 4.009646 16 H 2.442580 2.532454 3.022204 2.712197 3.352574 6 7 8 9 10 6 H 0.000000 7 H 2.447804 0.000000 8 H 3.057578 1.776277 0.000000 9 C 3.126555 2.333043 2.312153 0.000000 10 H 4.041585 2.609868 2.557538 1.080532 0.000000 11 H 2.962253 2.557548 3.131839 1.080455 1.776278 12 C 3.584805 3.482996 2.810976 1.461009 2.151001 13 C 3.297229 4.083927 3.529844 2.430919 3.353367 14 H 4.441224 4.041577 2.962235 2.174276 2.447786 15 H 4.074759 5.009993 4.205831 3.414502 4.249147 16 H 2.881215 4.118564 3.997649 2.706636 3.732110 11 12 13 14 15 11 H 0.000000 12 C 2.143816 0.000000 13 C 2.703371 1.334085 0.000000 14 H 3.057576 1.075694 2.084547 0.000000 15 H 3.768464 2.106379 1.074267 2.428336 0.000000 16 H 2.553710 2.104490 1.071100 3.047559 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): 4.5761837 4.0112997 2.4574142 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 231.6422055339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.640973962 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 3.94D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.033106526 -0.000166255 -0.006699104 2 1 0.002272819 0.000071017 -0.000509373 3 1 -0.000470168 -0.000165922 0.000741568 4 6 -0.000477568 0.003721067 0.001855520 5 6 -0.031425131 -0.003585610 0.006009428 6 1 0.000580349 -0.000025517 -0.000119908 7 1 -0.000841306 0.000224448 -0.000150381 8 1 -0.000370623 -0.000077089 0.000466421 9 6 0.031424946 -0.003605479 -0.006009833 10 1 0.000841706 0.000223860 0.000150753 11 1 0.000370926 -0.000076737 -0.000466431 12 6 0.000478827 0.003721821 -0.001856645 13 6 -0.033108383 -0.000141167 0.006700366 14 1 -0.000580069 -0.000024978 0.000119643 15 1 -0.002272326 0.000072784 0.000509282 16 1 0.000469475 -0.000166243 -0.000741306 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108383 RMS 0.009580436 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= -0.0033227153 Current lowest Hessian eigenvalue = 0.0004352926 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 = 0.006454830 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57129 # 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 1.116267 1.195983 -0.280095 2 1 0 1.358122 2.130152 0.191847 3 1 0 0.773457 1.265250 -1.292167 4 6 0 1.411577 0.028630 0.282216 5 6 0 0.840119 -1.225872 -0.234054 6 1 0 1.821701 0.007877 1.276429 7 1 0 1.282771 -2.117994 0.187154 8 1 0 0.842586 -1.286942 -1.313643 9 6 0 -0.841030 -1.225275 0.234042 10 1 0 -1.284325 -2.117062 -0.187198 11 1 0 -0.843549 -1.286377 1.313629 12 6 0 -1.411562 0.029656 -0.282206 13 6 0 -1.115371 1.196789 0.280099 14 1 0 -1.821723 0.009212 -1.276411 15 1 0 -1.356547 2.131136 -0.191837 16 1 0 -0.772496 1.265802 1.292166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074195 0.000000 3 H 1.070797 1.814438 0.000000 4 C 1.328952 2.104143 2.101215 0.000000 5 C 2.437983 3.422370 2.707349 1.472031 0.000000 6 H 2.081347 2.428019 3.045897 1.075683 2.183392 7 H 3.350894 4.248817 3.727483 2.152585 1.081313 8 H 2.703339 3.769458 2.553219 2.145052 1.081318 9 C 3.155604 4.012099 3.337454 2.578534 1.745101 10 H 4.092400 5.016475 4.110408 3.477388 2.304273 11 H 3.541602 4.216446 3.989446 2.806893 2.287733 12 C 2.783925 3.508270 2.705739 2.879008 2.578515 13 C 2.300875 2.645208 2.458532 2.783894 3.155564 14 H 3.321574 4.094580 2.883200 3.589418 3.114056 15 H 2.645205 2.741650 2.549001 3.508243 4.012061 16 H 2.458516 2.548987 3.011436 2.705692 3.337411 6 7 8 9 10 6 H 0.000000 7 H 2.448733 0.000000 8 H 3.056746 1.771101 0.000000 9 C 3.114060 2.304274 2.287726 0.000000 10 H 4.037941 2.594248 2.545923 1.081313 0.000000 11 H 2.963112 2.545932 3.121796 1.081318 1.771102 12 C 3.589403 3.477374 2.806862 1.472030 2.152583 13 C 3.321533 4.092372 3.541543 2.437986 3.350898 14 H 4.448768 4.037934 2.963097 2.183389 2.448718 15 H 4.094545 5.016447 4.216384 3.422371 4.248814 16 H 2.883138 4.110383 3.989390 2.707358 3.727499 11 12 13 14 15 11 H 0.000000 12 C 2.145058 0.000000 13 C 2.703365 1.328952 0.000000 14 H 3.056744 1.075683 2.081345 0.000000 15 H 3.769481 2.104141 1.074195 2.428014 0.000000 16 H 2.553258 2.101216 1.070796 3.045896 1.814437 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): 4.5718635 3.9981999 2.4507951 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 231.5788602846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.646981377 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 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 0.032126161 0.000241030 -0.006663793 2 1 0.002896557 0.000031910 -0.000682862 3 1 -0.000105931 -0.000040550 0.000640274 4 6 -0.000615597 0.002295659 0.001911977 5 6 -0.028296477 -0.002518292 0.005711908 6 1 0.000656666 -0.000173684 -0.000154233 7 1 -0.001006412 0.000174586 -0.000088513 8 1 -0.000642605 -0.000015035 0.000472488 9 6 0.028296644 -0.002536463 -0.005712163 10 1 0.001006709 0.000173882 0.000088828 11 1 0.000642885 -0.000014992 -0.000472489 12 6 0.000616287 0.002296146 -0.001913016 13 6 -0.032127557 0.000265408 0.006664802 14 1 -0.000656573 -0.000173112 0.000154024 15 1 -0.002896256 0.000034159 0.000682856 16 1 0.000105500 -0.000040651 -0.000640087 ------------------------------------------------------------------- Cartesian Forces: Max 0.032127557 RMS 0.008983974 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 = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005516147 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # 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 1.140693 1.196168 -0.284995 2 1 0 1.387055 2.130120 0.185035 3 1 0 0.773436 1.265473 -1.288251 4 6 0 1.411096 0.030037 0.283630 5 6 0 0.819711 -1.227400 -0.229850 6 1 0 1.828042 0.005687 1.274931 7 1 0 1.273479 -2.116954 0.186622 8 1 0 0.836195 -1.286791 -1.310096 9 6 0 -0.820621 -1.226816 0.229839 10 1 0 -1.275030 -2.116028 -0.186664 11 1 0 -0.837156 -1.286226 1.310083 12 6 0 -1.411081 0.031063 -0.283621 13 6 0 -1.139799 1.196992 0.285001 14 1 0 -1.828063 0.007027 -1.274914 15 1 0 -1.385478 2.131127 -0.185024 16 1 0 -0.772477 1.266025 1.288251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074192 0.000000 3 H 1.070609 1.815135 0.000000 4 C 1.325260 2.102534 2.098505 0.000000 5 C 2.445354 3.430299 2.708647 1.481400 0.000000 6 H 2.079198 2.428077 3.044529 1.075692 2.191255 7 H 3.349154 4.248592 3.723722 2.153583 1.081971 8 H 2.703449 3.770165 2.553129 2.145812 1.082003 9 C 3.159535 4.018067 3.325224 2.561861 1.703527 10 H 4.100736 5.025399 4.104176 3.470165 2.275844 11 H 3.552244 4.228979 3.982023 2.800141 2.262755 12 C 2.805178 3.529199 2.702806 2.878621 2.561846 13 C 2.350646 2.695498 2.477958 2.805147 3.159498 14 H 3.347762 4.120189 2.889924 3.594682 3.102689 15 H 2.695493 2.797121 2.574369 3.529170 4.018030 16 H 2.477944 2.574360 3.004698 2.702762 3.325186 6 7 8 9 10 6 H 0.000000 7 H 2.448991 0.000000 8 H 3.055589 1.766509 0.000000 9 C 3.102691 2.275845 2.262750 0.000000 10 H 4.033235 2.575703 2.531207 1.081971 0.000000 11 H 2.962018 2.531216 3.108929 1.082003 1.766509 12 C 3.594668 3.470154 2.800114 1.481399 2.153581 13 C 3.347722 4.100710 3.552191 2.445355 3.349158 14 H 4.457445 4.033231 2.962005 2.191253 2.448979 15 H 4.120154 5.025372 4.228921 3.430299 4.248591 16 H 2.889866 4.104152 3.981972 2.708654 3.723736 11 12 13 14 15 11 H 0.000000 12 C 2.145817 0.000000 13 C 2.703471 1.325260 0.000000 14 H 3.055587 1.075692 2.079197 0.000000 15 H 3.770186 2.102532 1.074192 2.428073 0.000000 16 H 2.553163 2.098506 1.070608 3.044528 1.815134 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): 4.5685337 3.9793079 2.4423976 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 231.4866042891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652555937 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 5.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030165083 0.000320300 -0.006255387 2 1 0.003349150 -0.000054744 -0.000802263 3 1 0.000250621 0.000091637 0.000518757 4 6 -0.000571204 0.001139050 0.001783774 5 6 -0.023390009 -0.001380634 0.004849249 6 1 0.000689245 -0.000302742 -0.000184970 7 1 -0.001016740 0.000129567 -0.000055263 8 1 -0.000753882 0.000052250 0.000416442 9 6 0.023390631 -0.001395743 -0.004849413 10 1 0.001016946 0.000128857 0.000055535 11 1 0.000754162 0.000052121 -0.000416437 12 6 0.000571431 0.001139426 -0.001784708 13 6 -0.030166260 0.000343196 0.006256196 14 1 -0.000689302 -0.000302164 0.000184803 15 1 -0.003349033 -0.000052155 0.000802305 16 1 -0.000250838 0.000091780 -0.000518620 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166260 RMS 0.008013461 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005026316 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19960 # 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 1.166081 1.196368 -0.290060 2 1 0 1.423155 2.129171 0.176602 3 1 0 0.776969 1.266970 -1.284858 4 6 0 1.410716 0.030696 0.285055 5 6 0 0.801617 -1.228160 -0.226094 6 1 0 1.835304 0.002107 1.273017 7 1 0 1.263698 -2.116051 0.186134 8 1 0 0.828670 -1.285901 -1.306732 9 6 0 -0.802526 -1.227587 0.226083 10 1 0 -1.265247 -2.115132 -0.186173 11 1 0 -0.829628 -1.285337 1.306719 12 6 0 -1.410700 0.031723 -0.285047 13 6 0 -1.165187 1.197211 0.290066 14 1 0 -1.835326 0.003454 -1.273002 15 1 0 -1.421577 2.130205 -0.176591 16 1 0 -0.776012 1.267524 1.284858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.070521 1.815712 0.000000 4 C 1.322647 2.101312 2.096338 0.000000 5 C 2.452603 3.438044 2.710583 1.488957 0.000000 6 H 2.077819 2.428249 3.043464 1.075715 2.197590 7 H 3.347897 4.248227 3.720961 2.154048 1.082498 8 H 2.703540 3.770465 2.553488 2.146157 1.082518 9 C 3.165024 4.027894 3.316710 2.546605 1.666655 10 H 4.109524 5.037184 4.100777 3.462284 2.249498 11 H 3.562502 4.243944 3.976392 2.791931 2.239139 12 C 2.827760 3.555720 2.703952 2.878438 2.546591 13 C 2.402365 2.753350 2.501444 2.827730 3.164991 14 H 3.376043 4.151834 2.901844 3.600704 3.092953 15 H 2.753344 2.866574 2.609030 3.555691 4.027860 16 H 2.501431 2.609024 3.002531 2.703910 3.316675 6 7 8 9 10 6 H 0.000000 7 H 2.448396 0.000000 8 H 3.054077 1.762682 0.000000 9 C 3.092954 2.249499 2.239135 0.000000 10 H 4.028071 2.556203 2.515506 1.082498 0.000000 11 H 2.959815 2.515514 3.095170 1.082518 1.762683 12 C 3.600692 3.462275 2.791908 1.488957 2.154047 13 C 3.376005 4.109500 3.562454 2.452604 3.347900 14 H 4.467185 4.028067 2.959805 2.197588 2.448386 15 H 4.151799 5.037158 4.243891 3.438043 4.248226 16 H 2.901791 4.100755 3.976346 2.710588 3.720974 11 12 13 14 15 11 H 0.000000 12 C 2.146162 0.000000 13 C 2.703559 1.322647 0.000000 14 H 3.054075 1.075715 2.077817 0.000000 15 H 3.770483 2.101311 1.074235 2.428246 0.000000 16 H 2.553518 2.096338 1.070520 3.043464 1.815711 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): 4.5668815 3.9523871 2.4316351 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 231.3446417794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.657532404 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 5.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.027679637 0.000164797 -0.005584235 2 1 0.003578114 -0.000180433 -0.000855349 3 1 0.000557668 0.000206674 0.000395586 4 6 -0.000248120 0.000337876 0.001520180 5 6 -0.017565259 -0.000360451 0.003595080 6 1 0.000682840 -0.000393088 -0.000204730 7 1 -0.000876311 0.000098940 -0.000058484 8 1 -0.000709616 0.000119143 0.000314616 9 6 0.017566300 -0.000371751 -0.003595188 10 1 0.000876451 0.000098332 0.000058717 11 1 0.000709904 0.000118969 -0.000314607 12 6 0.000248068 0.000338367 -0.001520998 13 6 -0.027680773 0.000185792 0.005584885 14 1 -0.000683003 -0.000392529 0.000204597 15 1 -0.003578182 -0.000177682 0.000855414 16 1 -0.000557718 0.000207044 -0.000395486 ------------------------------------------------------------------- Cartesian Forces: Max 0.027680773 RMS 0.006884928 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 = 0.000004338 at pt 33 Maximum DWI gradient std dev = 0.004926639 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51363 # 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 1.192613 1.196398 -0.295185 2 1 0 1.466107 2.126888 0.166885 3 1 0 0.784373 1.269814 -1.282076 4 6 0 1.410758 0.030762 0.286400 5 6 0 0.786742 -1.228124 -0.223136 6 1 0 1.843420 -0.002783 1.270726 7 1 0 1.254712 -2.115174 0.185296 8 1 0 0.821183 -1.284096 -1.304020 9 6 0 -0.787650 -1.227561 0.223124 10 1 0 -1.256261 -2.114261 -0.185332 11 1 0 -0.822138 -1.283534 1.304006 12 6 0 -1.410743 0.031789 -0.286393 13 6 0 -1.191721 1.197261 0.295192 14 1 0 -1.843445 -0.001431 -1.270712 15 1 0 -1.464531 2.127955 -0.166873 16 1 0 -0.783417 1.270373 1.282078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074300 0.000000 3 H 1.070515 1.816267 0.000000 4 C 1.320808 2.100260 2.094689 0.000000 5 C 2.459315 3.445252 2.713126 1.494596 0.000000 6 H 2.076936 2.428236 3.042677 1.075742 2.202192 7 H 3.346823 4.247366 3.719212 2.153976 1.082899 8 H 2.703434 3.770186 2.554269 2.146132 1.082880 9 C 3.172643 4.041648 3.312668 2.533847 1.636416 10 H 4.119407 5.051999 4.101097 3.454945 2.227224 11 H 3.573051 4.261465 3.973447 2.783652 2.218947 12 C 2.851991 3.587641 2.709728 2.879055 2.533836 13 C 2.456338 2.818638 2.529424 2.851963 3.172613 14 H 3.406478 4.189220 2.919181 3.607696 3.085462 15 H 2.818631 2.949583 2.652858 3.587612 4.041617 16 H 2.529412 2.652853 3.005470 2.709688 3.312635 6 7 8 9 10 6 H 0.000000 7 H 2.446820 0.000000 8 H 3.052220 1.759744 0.000000 9 C 3.085463 2.227225 2.218943 0.000000 10 H 4.023240 2.538179 2.501282 1.082899 0.000000 11 H 2.957469 2.501289 3.082581 1.082880 1.759744 12 C 3.607685 3.454937 2.783633 1.494595 2.153976 13 C 3.406443 4.119385 3.573008 2.459314 3.346826 14 H 4.477933 4.023238 2.957462 2.202191 2.446812 15 H 4.189186 5.051975 4.261418 3.445251 4.247366 16 H 2.919131 4.101076 3.973405 2.713130 3.719223 11 12 13 14 15 11 H 0.000000 12 C 2.146136 0.000000 13 C 2.703450 1.320808 0.000000 14 H 3.052218 1.075741 2.076935 0.000000 15 H 3.770200 2.100259 1.074300 2.428234 0.000000 16 H 2.554294 2.094690 1.070515 3.042677 1.816266 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): 4.5674720 3.9153174 2.4178772 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 231.1260556736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.661864726 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 7.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.024979215 -0.000087907 -0.004761922 2 1 0.003566268 -0.000321795 -0.000842413 3 1 0.000793213 0.000286472 0.000281759 4 6 0.000375529 -0.000129422 0.001182064 5 6 -0.011864500 0.000419326 0.002235597 6 1 0.000647105 -0.000436408 -0.000207348 7 1 -0.000643120 0.000082852 -0.000091644 8 1 -0.000565662 0.000179133 0.000195799 9 6 0.011865834 0.000411830 -0.002235668 10 1 0.000643220 0.000082411 0.000091838 11 1 0.000565957 0.000178998 -0.000195789 12 6 -0.000375690 -0.000128574 -0.001182760 13 6 -0.024980386 -0.000068988 0.004762443 14 1 -0.000647329 -0.000435887 0.000207243 15 1 -0.003566507 -0.000319069 0.000842486 16 1 -0.000793147 0.000287026 -0.000281686 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980386 RMS 0.005809395 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005024287 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82754 # 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 1.220150 1.196137 -0.300201 2 1 0 1.514408 2.123004 0.156495 3 1 0 0.795751 1.273869 -1.279987 4 6 0 1.411660 0.030393 0.287569 5 6 0 0.775637 -1.227337 -0.221220 6 1 0 1.852223 -0.008727 1.268204 7 1 0 1.247614 -2.114225 0.183718 8 1 0 0.814698 -1.281252 -1.302293 9 6 0 -0.776544 -1.226781 0.221208 10 1 0 -1.249161 -2.113317 -0.183752 11 1 0 -0.815648 -1.280692 1.302280 12 6 0 -1.411645 0.031421 -0.287562 13 6 0 -1.219259 1.197021 0.300208 14 1 0 -1.852251 -0.007367 -1.268192 15 1 0 -1.512835 2.124107 -0.156482 16 1 0 -0.794793 1.274436 1.279990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.070578 1.816860 0.000000 4 C 1.319511 2.099228 2.093516 0.000000 5 C 2.465168 3.451555 2.716142 1.498424 0.000000 6 H 2.076321 2.427816 3.042115 1.075766 2.205092 7 H 3.345658 4.245707 3.718305 2.153388 1.083193 8 H 2.702968 3.769167 2.555289 2.145795 1.083122 9 C 3.182638 4.058781 3.313450 2.524505 1.614004 10 H 4.130804 5.069467 4.105658 3.449290 2.210469 11 H 3.584285 4.281019 3.973726 2.776596 2.203654 12 C 2.878032 3.624043 2.720511 2.881289 2.524495 13 C 2.512213 2.889816 2.561872 2.878006 3.182611 14 H 3.438761 4.231146 2.941703 3.615927 3.080629 15 H 2.889808 3.043379 2.704577 3.624016 4.058753 16 H 2.561861 2.704573 3.013854 2.720474 3.313420 6 7 8 9 10 6 H 0.000000 7 H 2.444337 0.000000 8 H 3.050121 1.757694 0.000000 9 C 3.080628 2.210470 2.203650 0.000000 10 H 4.019460 2.523672 2.490578 1.083193 0.000000 11 H 2.955773 2.490584 3.072757 1.083122 1.757695 12 C 3.615917 3.449284 2.776580 1.498423 2.153388 13 C 3.438727 4.130785 3.584248 2.465168 3.345661 14 H 4.489591 4.019460 2.955768 2.205091 2.444331 15 H 4.231114 5.069445 4.280977 3.451554 4.245707 16 H 2.941655 4.105638 3.973687 2.716144 3.718314 11 12 13 14 15 11 H 0.000000 12 C 2.145799 0.000000 13 C 2.702982 1.319511 0.000000 14 H 3.050119 1.075766 2.076320 0.000000 15 H 3.769179 2.099227 1.074356 2.427814 0.000000 16 H 2.555310 2.093516 1.070578 3.042115 1.816859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706067 3.8673874 2.4008378 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 230.8113193709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.665607680 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 7.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022289073 -0.000322719 -0.003901193 2 1 0.003345237 -0.000442765 -0.000773956 3 1 0.000948419 0.000322641 0.000184542 4 6 0.001195661 -0.000349720 0.000833274 5 6 -0.007280283 0.000921383 0.001076172 6 1 0.000595220 -0.000437520 -0.000191793 7 1 -0.000406325 0.000075006 -0.000138012 8 1 -0.000401103 0.000225118 0.000091474 9 6 0.007281762 0.000916965 -0.001076218 10 1 0.000406401 0.000074737 0.000138167 11 1 0.000401396 0.000225046 -0.000091465 12 6 -0.001195825 -0.000348353 -0.000833847 13 6 -0.022290272 -0.000305870 0.003901607 14 1 -0.000595465 -0.000437047 0.000191712 15 1 -0.003345609 -0.000440226 0.000774027 16 1 -0.000948287 0.000323324 -0.000184488 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290272 RMS 0.004930466 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005248242 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14145 # 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 1.248289 1.195552 -0.304918 2 1 0 1.565580 2.117568 0.146188 3 1 0 0.810808 1.278774 -1.278610 4 6 0 1.413807 0.029731 0.288486 5 6 0 0.768020 -1.225914 -0.220349 6 1 0 1.861482 -0.015355 1.265664 7 1 0 1.242707 -2.113183 0.181158 8 1 0 0.809543 -1.277382 -1.301612 9 6 0 -0.768924 -1.225362 0.220337 10 1 0 -1.244253 -2.112279 -0.181190 11 1 0 -0.810488 -1.276822 1.301599 12 6 0 -1.413792 0.030762 -0.288480 13 6 0 -1.247400 1.196457 0.304925 14 1 0 -1.861514 -0.013988 -1.265652 15 1 0 -1.564012 2.118710 -0.146174 16 1 0 -0.809848 1.279352 1.278613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.070697 1.817500 0.000000 4 C 1.318583 2.098177 2.092727 0.000000 5 C 2.470082 3.456779 2.719413 1.500866 0.000000 6 H 2.075820 2.426962 3.041713 1.075789 2.206660 7 H 3.344253 4.243198 3.717908 2.152412 1.083413 8 H 2.702091 3.767413 2.556260 2.145249 1.083283 9 C 3.194662 4.078062 3.318599 2.518773 1.598876 10 H 4.143648 5.088609 4.114225 3.445879 2.199186 11 H 3.596122 4.301460 3.977079 2.771456 2.193309 12 C 2.905801 3.663380 2.736190 2.885863 2.518765 13 C 2.569120 2.964203 2.598188 2.905777 3.194638 14 H 3.472301 4.275721 2.968620 3.625601 3.078290 15 H 2.964196 3.143218 2.761824 3.663354 4.078036 16 H 2.598177 2.761819 3.027526 2.736155 3.318571 6 7 8 9 10 6 H 0.000000 7 H 2.441295 0.000000 8 H 3.047982 1.756361 0.000000 9 C 3.078289 2.199187 2.193307 0.000000 10 H 4.016972 2.513218 2.484044 1.083413 0.000000 11 H 2.954999 2.484048 3.066139 1.083283 1.756361 12 C 3.625591 3.445874 2.771443 1.500865 2.152412 13 C 3.472269 4.143630 3.596089 2.470081 3.344256 14 H 4.502029 4.016973 2.954996 2.206659 2.441289 15 H 4.275690 5.088589 4.301423 3.456778 4.243199 16 H 2.968575 4.114205 3.977044 2.719414 3.717915 11 12 13 14 15 11 H 0.000000 12 C 2.145251 0.000000 13 C 2.702103 1.318583 0.000000 14 H 3.047980 1.075789 2.075819 0.000000 15 H 3.767424 2.098176 1.074376 2.426961 0.000000 16 H 2.556278 2.092727 1.070697 3.041713 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): 4.5762468 3.8101280 2.3808656 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 230.4030984457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.668861025 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.019757901 -0.000490298 -0.003099712 2 1 0.002994234 -0.000512541 -0.000668639 3 1 0.001027280 0.000320255 0.000109359 4 6 0.002009949 -0.000436211 0.000526061 5 6 -0.004243377 0.001200471 0.000273223 6 1 0.000539027 -0.000412650 -0.000164199 7 1 -0.000234325 0.000068527 -0.000180776 8 1 -0.000275498 0.000253614 0.000019204 9 6 0.004244889 0.001198075 -0.000273253 10 1 0.000234387 0.000068382 0.000180896 11 1 0.000275782 0.000253586 -0.000019197 12 6 -0.002010086 -0.000434313 -0.000526519 13 6 -0.019759089 -0.000475393 0.003100035 14 1 -0.000539269 -0.000412226 0.000164137 15 1 -0.002994681 -0.000510287 0.000668702 16 1 -0.001027124 0.000321010 -0.000109321 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759089 RMS 0.004261449 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696178 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45548 # 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 1.276664 1.194669 -0.309205 2 1 0 1.617307 2.110896 0.136582 3 1 0 0.828968 1.284103 -1.277871 4 6 0 1.417366 0.028866 0.289128 5 6 0 0.762941 -1.223968 -0.220333 6 1 0 1.871008 -0.022389 1.263274 7 1 0 1.239465 -2.112099 0.177557 8 1 0 0.805389 -1.272590 -1.301808 9 6 0 -0.763844 -1.223419 0.220321 10 1 0 -1.241010 -2.111197 -0.177587 11 1 0 -0.806329 -1.272030 1.301795 12 6 0 -1.417351 0.029900 -0.289122 13 6 0 -1.275776 1.195596 0.309213 14 1 0 -1.871044 -0.021014 -1.263263 15 1 0 -1.615745 2.112077 -0.136566 16 1 0 -0.828006 1.284694 1.277875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.070861 1.818170 0.000000 4 C 1.317913 2.097164 2.092204 0.000000 5 C 2.474190 3.461019 2.722713 1.502470 0.000000 6 H 2.075371 2.425841 3.041412 1.075816 2.207419 7 H 3.342609 4.240063 3.717656 2.151239 1.083590 8 H 2.700875 3.765123 2.556913 2.144616 1.083400 9 C 3.207993 4.098116 3.327055 2.516074 1.589103 10 H 4.157493 5.108302 4.125954 3.444511 2.191991 11 H 3.608155 4.321565 3.982800 2.768149 2.186732 12 C 2.935099 3.704176 2.756193 2.893094 2.516067 13 C 2.626288 3.039327 2.637540 2.935077 3.207971 14 H 3.506591 4.321250 2.998935 3.636763 3.077773 15 H 3.039321 3.244571 2.822187 3.704153 4.098093 16 H 2.637529 2.822182 3.045882 2.756160 3.327030 6 7 8 9 10 6 H 0.000000 7 H 2.438139 0.000000 8 H 3.046013 1.755483 0.000000 9 C 3.077770 2.191991 2.186730 0.000000 10 H 4.015453 2.505771 2.480904 1.083590 0.000000 11 H 2.954865 2.480908 3.062089 1.083400 1.755483 12 C 3.636754 3.444506 2.768137 1.502469 2.151239 13 C 3.506561 4.157477 3.608126 2.474189 3.342612 14 H 4.515125 4.015454 2.954864 2.207418 2.438135 15 H 4.321221 5.108284 4.321533 3.461018 4.240065 16 H 2.998892 4.125935 3.982768 2.722713 3.717662 11 12 13 14 15 11 H 0.000000 12 C 2.144619 0.000000 13 C 2.700884 1.317913 0.000000 14 H 3.046012 1.075816 2.075371 0.000000 15 H 3.765132 2.097164 1.074354 2.425840 0.000000 16 H 2.556928 2.092204 1.070861 3.041412 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): 4.5841755 3.7463947 2.3587365 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 229.9236477806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.671712841 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.017449742 -0.000597749 -0.002410156 2 1 0.002600932 -0.000527802 -0.000548835 3 1 0.001045135 0.000293923 0.000057309 4 6 0.002639565 -0.000474453 0.000284978 5 6 -0.002513510 0.001348506 -0.000212755 6 1 0.000483721 -0.000379303 -0.000133757 7 1 -0.000139887 0.000060812 -0.000212544 8 1 -0.000203907 0.000267479 -0.000023481 9 6 0.002515000 0.001347228 0.000212735 10 1 0.000139937 0.000060736 0.000212634 11 1 0.000204177 0.000267464 0.000023485 12 6 -0.002639692 -0.000472151 -0.000285334 13 6 -0.017450887 -0.000584608 0.002410405 14 1 -0.000483948 -0.000378926 0.000133709 15 1 -0.002601397 -0.000525858 0.000548888 16 1 -0.001044982 0.000294701 -0.000057281 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450887 RMS 0.003737388 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 = 0.006134076 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76965 # 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 1.305071 1.193524 -0.313007 2 1 0 1.668158 2.103348 0.128034 3 1 0 0.849636 1.289532 -1.277644 4 6 0 1.422272 0.027821 0.289508 5 6 0 0.759408 -1.221562 -0.220972 6 1 0 1.880658 -0.029726 1.261118 7 1 0 1.237105 -2.111032 0.172921 8 1 0 0.801657 -1.266961 -1.302687 9 6 0 -0.760307 -1.221014 0.220960 10 1 0 -1.238650 -2.110131 -0.172950 11 1 0 -0.802592 -1.266402 1.302675 12 6 0 -1.422258 0.028859 -0.289504 13 6 0 -1.304186 1.194472 0.313015 14 1 0 -1.880698 -0.028344 -1.261108 15 1 0 -1.666604 2.104567 -0.128017 16 1 0 -0.848670 1.290139 1.277648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.071058 1.818848 0.000000 4 C 1.317431 2.096270 2.091840 0.000000 5 C 2.477672 3.464485 2.725856 1.503641 0.000000 6 H 2.074972 2.424674 3.041178 1.075851 2.207773 7 H 3.340784 4.236606 3.717272 2.150017 1.083746 8 H 2.699423 3.762549 2.557067 2.143995 1.083492 9 C 3.221941 4.117945 3.337750 2.515540 1.582668 10 H 4.171842 5.127722 4.139927 3.444592 2.187257 11 H 3.619932 4.340461 3.990076 2.766141 2.182510 12 C 2.965690 3.745466 2.779787 2.902862 2.515535 13 C 2.683305 3.113696 2.679213 2.965670 3.221922 14 H 3.541325 4.366716 3.031797 3.649271 3.078281 15 H 3.113691 3.344578 2.883988 3.745444 4.117925 16 H 2.679201 2.883981 3.068186 2.779756 3.337726 6 7 8 9 10 6 H 0.000000 7 H 2.435194 0.000000 8 H 3.044354 1.754848 0.000000 9 C 3.078278 2.187258 2.182509 0.000000 10 H 4.014314 2.499798 2.479938 1.083746 0.000000 11 H 2.954814 2.479941 3.059661 1.083492 1.754848 12 C 3.649262 3.444588 2.766132 1.503641 2.150018 13 C 3.541298 4.171828 3.619906 2.477671 3.340787 14 H 4.528733 4.014316 2.954815 2.207773 2.435190 15 H 4.366689 5.127706 4.340434 3.464484 4.236608 16 H 3.031757 4.139909 3.990047 2.725856 3.717278 11 12 13 14 15 11 H 0.000000 12 C 2.143997 0.000000 13 C 2.699430 1.317431 0.000000 14 H 3.044353 1.075850 2.074972 0.000000 15 H 3.762556 2.096270 1.074304 2.424673 0.000000 16 H 2.557079 2.091840 1.071058 3.041178 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): 4.5942229 3.6789276 2.3352608 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 229.4002822642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.674224072 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.015372785 -0.000666273 -0.001840974 2 1 0.002224038 -0.000506908 -0.000432738 3 1 0.001021397 0.000258128 0.000024397 4 6 0.003010472 -0.000501150 0.000109224 5 6 -0.001604183 0.001429494 -0.000501391 6 1 0.000428942 -0.000347249 -0.000106415 7 1 -0.000098723 0.000053069 -0.000234915 8 1 -0.000172259 0.000272872 -0.000047677 9 6 0.001605636 0.001428768 0.000501377 10 1 0.000098765 0.000053021 0.000234981 11 1 0.000172516 0.000272847 0.000047679 12 6 -0.003010616 -0.000498625 -0.000109494 13 6 -0.015373871 -0.000654713 0.001841161 14 1 -0.000429154 -0.000346917 0.000106379 15 1 -0.002224485 -0.000505258 0.000432781 16 1 -0.001021259 0.000258895 -0.000024376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373871 RMS 0.003299944 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 = 0.006333140 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08389 # 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 1.333419 1.192140 -0.316315 2 1 0 1.717493 2.095189 0.120703 3 1 0 0.872331 1.294888 -1.277810 4 6 0 1.428316 0.026591 0.289659 5 6 0 0.756720 -1.218712 -0.222155 6 1 0 1.890271 -0.037376 1.259220 7 1 0 1.235045 -2.110010 0.167219 8 1 0 0.797845 -1.260504 -1.304139 9 6 0 -0.757617 -1.218166 0.222143 10 1 0 -1.236589 -2.109110 -0.167247 11 1 0 -0.798774 -1.259945 1.304127 12 6 0 -1.428302 0.027634 -0.289655 13 6 0 -1.332535 1.193109 0.316324 14 1 0 -1.890316 -0.035987 -1.259211 15 1 0 -1.715946 2.096444 -0.120686 16 1 0 -0.871362 1.295511 1.277814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.071276 1.819511 0.000000 4 C 1.317086 2.095535 2.091568 0.000000 5 C 2.480656 3.467359 2.728728 1.504584 0.000000 6 H 2.074634 2.423615 3.040995 1.075892 2.207932 7 H 3.338813 4.233039 3.716584 2.148815 1.083890 8 H 2.697795 3.759868 2.556613 2.143432 1.083572 9 C 3.236038 4.137002 3.349930 2.516402 1.578170 10 H 4.186336 5.146420 4.155489 3.445532 2.183828 11 H 3.631088 4.357639 3.998270 2.764823 2.179633 12 C 2.997313 3.786714 2.806295 2.914768 2.516398 13 C 2.739990 3.186642 2.722693 2.997294 3.236021 14 H 3.576285 4.411617 3.066560 3.662818 3.079144 15 H 3.186639 3.441915 2.946287 3.786695 4.136984 16 H 2.722681 2.946280 3.093813 2.806266 3.349908 6 7 8 9 10 6 H 0.000000 7 H 2.432611 0.000000 8 H 3.043066 1.754338 0.000000 9 C 3.079141 2.183828 2.179631 0.000000 10 H 4.012996 2.494161 2.480237 1.083890 0.000000 11 H 2.954261 2.480239 3.058144 1.083572 1.754338 12 C 3.662809 3.445529 2.764816 1.504584 2.148816 13 C 3.576259 4.186323 3.631066 2.480655 3.338816 14 H 4.542614 4.012999 2.954263 2.207932 2.432609 15 H 4.411591 5.146406 4.357615 3.467358 4.233041 16 H 3.066522 4.155472 3.998244 2.728728 3.716589 11 12 13 14 15 11 H 0.000000 12 C 2.143433 0.000000 13 C 2.697801 1.317086 0.000000 14 H 3.043064 1.075892 2.074634 0.000000 15 H 3.759874 2.095535 1.074242 2.423614 0.000000 16 H 2.556623 2.091568 1.071275 3.040995 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): 4.6063073 3.6097697 2.3110932 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 228.8558037955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.676438156 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013515228 -0.000708761 -0.001379954 2 1 0.001889037 -0.000469412 -0.000329866 3 1 0.000973204 0.000221900 0.000004719 4 6 0.003137545 -0.000521982 -0.000013730 5 6 -0.001128428 0.001467985 -0.000690114 6 1 0.000372996 -0.000318721 -0.000083600 7 1 -0.000083155 0.000046934 -0.000252235 8 1 -0.000162406 0.000274764 -0.000062324 9 6 0.001129831 0.001467515 0.000690104 10 1 0.000083191 0.000046896 0.000252283 11 1 0.000162651 0.000274721 0.000062325 12 6 -0.003137720 -0.000519409 0.000013530 13 6 -0.013516248 -0.000698612 0.001380094 14 1 -0.000373193 -0.000318434 0.000083572 15 1 -0.001889448 -0.000468018 0.000329898 16 1 -0.000973086 0.000222635 -0.000004703 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516248 RMS 0.002918453 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 = 0.006342759 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39817 # 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 1.361661 1.190529 -0.319141 2 1 0 1.765125 2.086574 0.114653 3 1 0 0.896724 1.300102 -1.278282 4 6 0 1.435231 0.025163 0.289610 5 6 0 0.754471 -1.215431 -0.223860 6 1 0 1.899634 -0.045373 1.257596 7 1 0 1.232996 -2.109031 0.160344 8 1 0 0.793606 -1.253157 -1.306140 9 6 0 -0.755365 -1.214886 0.223848 10 1 0 -1.234539 -2.108132 -0.160370 11 1 0 -0.794529 -1.252599 1.306127 12 6 0 -1.435218 0.026212 -0.289607 13 6 0 -1.360779 1.191520 0.319150 14 1 0 -1.899684 -0.043976 -1.257588 15 1 0 -1.763586 2.087865 -0.114635 16 1 0 -0.895753 1.300744 1.278287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.071505 1.820144 0.000000 4 C 1.316841 2.094959 2.091350 0.000000 5 C 2.483224 3.469762 2.731291 1.505377 0.000000 6 H 2.074361 2.422728 3.040857 1.075938 2.207973 7 H 3.336699 4.229462 3.715496 2.147648 1.084029 8 H 2.696007 3.757167 2.555492 2.142942 1.083644 9 C 3.250024 4.155049 3.363177 2.518086 1.574817 10 H 4.200789 5.164221 4.172298 3.446897 2.181079 11 H 3.641363 4.372815 4.006968 2.763659 2.177531 12 C 3.029692 3.827625 2.835177 2.928304 2.518082 13 C 2.796265 3.257947 2.767653 3.029675 3.250009 14 H 3.611240 4.455684 3.102721 3.676991 3.079845 15 H 3.257945 3.536153 3.008637 3.827608 4.155034 16 H 2.767642 3.008628 3.122342 2.835150 3.363157 6 7 8 9 10 6 H 0.000000 7 H 2.430443 0.000000 8 H 3.042168 1.753898 0.000000 9 C 3.079841 2.181080 2.177530 0.000000 10 H 4.011065 2.488290 2.481359 1.084029 0.000000 11 H 2.952671 2.481361 3.057141 1.083644 1.753898 12 C 3.676982 3.446895 2.763653 1.505377 2.147649 13 C 3.611216 4.200777 3.641344 2.483223 3.336701 14 H 4.556422 4.011068 2.952675 2.207974 2.430441 15 H 4.455660 5.164209 4.372795 3.469761 4.229464 16 H 3.102685 4.172282 4.006944 2.731290 3.715501 11 12 13 14 15 11 H 0.000000 12 C 2.142943 0.000000 13 C 2.696012 1.316841 0.000000 14 H 3.042166 1.075938 2.074361 0.000000 15 H 3.757172 2.094959 1.074177 2.422728 0.000000 16 H 2.555501 2.091350 1.071504 3.040857 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): 4.6203598 3.5403133 2.2867097 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 228.3062374012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.678389927 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.011861237 -0.000730729 -0.001010350 2 1 0.001600848 -0.000427109 -0.000242743 3 1 0.000913091 0.000189128 -0.000006773 4 6 0.003075645 -0.000533036 -0.000098511 5 6 -0.000866514 0.001469712 -0.000830678 6 1 0.000315286 -0.000292741 -0.000064579 7 1 -0.000076446 0.000042935 -0.000267310 8 1 -0.000162408 0.000275323 -0.000071872 9 6 0.000867856 0.001469358 0.000830670 10 1 0.000076479 0.000042899 0.000267344 11 1 0.000162644 0.000275261 0.000071872 12 6 -0.003075852 -0.000530551 0.000098366 13 6 -0.011862187 -0.000721836 0.001010454 14 1 -0.000315470 -0.000292499 0.000064558 15 1 -0.001601218 -0.000425932 0.000242766 16 1 -0.000912992 0.000189818 0.000006786 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862187 RMS 0.002579183 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 = 0.006287727 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71247 # 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 1.389772 1.188704 -0.321505 2 1 0 1.811058 2.077590 0.109911 3 1 0 0.922620 1.305166 -1.279016 4 6 0 1.442747 0.023535 0.289384 5 6 0 0.752433 -1.211741 -0.226113 6 1 0 1.908480 -0.053731 1.256273 7 1 0 1.230871 -2.108084 0.152141 8 1 0 0.788705 -1.244829 -1.308712 9 6 0 -0.753323 -1.211197 0.226101 10 1 0 -1.232413 -2.107186 -0.152166 11 1 0 -0.789621 -1.244274 1.308699 12 6 0 -1.442735 0.024589 -0.289381 13 6 0 -1.388893 1.189716 0.321514 14 1 0 -1.908535 -0.052328 -1.256265 15 1 0 -1.809527 2.078915 -0.109893 16 1 0 -0.921647 1.305828 1.279021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.071738 1.820736 0.000000 4 C 1.316667 2.094518 2.091170 0.000000 5 C 2.485445 3.471786 2.733568 1.506047 0.000000 6 H 2.074147 2.422017 3.040759 1.075988 2.207917 7 H 3.334427 4.225904 3.713961 2.146515 1.084163 8 H 2.694057 3.754486 2.553682 2.142528 1.083711 9 C 3.263779 4.172010 3.377314 2.520177 1.572196 10 H 4.215142 5.181095 4.190240 3.448394 2.178739 11 H 3.650576 4.385818 4.015929 2.762211 2.175922 12 C 3.062563 3.867999 2.866036 2.942954 2.520174 13 C 2.852097 3.327579 2.813916 3.062548 3.263766 14 H 3.645925 4.498706 3.139865 3.691325 3.079968 15 H 3.327578 3.627251 3.070858 3.867984 4.171998 16 H 2.813905 3.070848 3.153550 2.866010 3.377296 6 7 8 9 10 6 H 0.000000 7 H 2.428709 0.000000 8 H 3.041670 1.753513 0.000000 9 C 3.079964 2.178739 2.175921 0.000000 10 H 4.008190 2.482010 2.483179 1.084163 0.000000 11 H 2.949557 2.483180 3.056461 1.083711 1.753513 12 C 3.691317 3.448392 2.762206 1.506047 2.146515 13 C 3.645902 4.215132 3.650559 2.485444 3.334429 14 H 4.569732 4.008193 2.949562 2.207918 2.428707 15 H 4.498685 5.181085 4.385801 3.471785 4.225907 16 H 3.139830 4.190225 4.015908 2.733567 3.713965 11 12 13 14 15 11 H 0.000000 12 C 2.142529 0.000000 13 C 2.694061 1.316667 0.000000 14 H 3.041668 1.075988 2.074147 0.000000 15 H 3.754490 2.094518 1.074114 2.422017 0.000000 16 H 2.553690 2.091170 1.071737 3.040759 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): 4.6362717 3.4714995 2.2624461 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 227.7620650693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.680109379 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.010394173 -0.000735926 -0.000716623 2 1 0.001355759 -0.000385274 -0.000170480 3 1 0.000849074 0.000160656 -0.000013429 4 6 0.002885208 -0.000531152 -0.000157656 5 6 -0.000712372 0.001438284 -0.000942980 6 1 0.000256668 -0.000267995 -0.000048493 7 1 -0.000071722 0.000040944 -0.000280671 8 1 -0.000166044 0.000274712 -0.000077752 9 6 0.000713637 0.001437980 0.000942976 10 1 0.000071753 0.000040908 0.000280696 11 1 0.000166272 0.000274633 0.000077752 12 6 -0.002885439 -0.000528844 0.000157550 13 6 -0.010395051 -0.000728147 0.000716699 14 1 -0.000256838 -0.000267798 0.000048475 15 1 -0.001356087 -0.000384280 0.000170496 16 1 -0.000848991 0.000161298 0.000013440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010395051 RMS 0.002275700 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 = 0.006257151 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02677 # 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 1.417738 1.186676 -0.323430 2 1 0 1.855351 2.068290 0.106499 3 1 0 0.949919 1.310090 -1.280004 4 6 0 1.450615 0.021711 0.288995 5 6 0 0.750470 -1.207673 -0.228959 6 1 0 1.916514 -0.062436 1.255288 7 1 0 1.228674 -2.107155 0.142451 8 1 0 0.782977 -1.235437 -1.311890 9 6 0 -0.751357 -1.207130 0.228947 10 1 0 -1.230215 -2.106258 -0.142475 11 1 0 -0.783885 -1.234885 1.311878 12 6 0 -1.450604 0.022772 -0.288992 13 6 0 -1.416861 1.187708 0.323439 14 1 0 -1.916574 -0.061026 -1.255280 15 1 0 -1.853829 2.069647 -0.106480 16 1 0 -0.948943 1.310773 1.280010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.071970 1.821281 0.000000 4 C 1.316543 2.094182 2.091022 0.000000 5 C 2.487384 3.473504 2.735619 1.506608 0.000000 6 H 2.073983 2.421456 3.040697 1.076041 2.207762 7 H 3.331983 4.222364 3.711960 2.145415 1.084293 8 H 2.691952 3.751856 2.551195 2.142194 1.083775 9 C 3.277254 4.187875 3.392296 2.522367 1.570083 10 H 4.229399 5.197072 4.209322 3.449822 2.176706 11 H 3.658596 4.396529 4.025025 2.760129 2.174664 12 C 3.095681 3.907671 2.898587 2.958233 2.522365 13 C 2.907471 3.395565 2.861408 3.095667 3.277243 14 H 3.680046 4.540468 3.177634 3.705347 3.079165 15 H 3.395564 3.715290 3.132905 3.907658 4.187864 16 H 2.861397 3.132895 3.187373 2.898563 3.392279 6 7 8 9 10 6 H 0.000000 7 H 2.427428 0.000000 8 H 3.041585 1.753181 0.000000 9 C 3.079161 2.176706 2.174663 0.000000 10 H 4.004105 2.475343 2.485720 1.084293 0.000000 11 H 2.944485 2.485721 3.056013 1.083775 1.753181 12 C 3.705339 3.449821 2.760126 1.506607 2.145416 13 C 3.680026 4.229390 3.658582 2.487383 3.331986 14 H 4.582086 4.004108 2.944490 2.207763 2.427426 15 H 4.540449 5.197064 4.396515 3.473503 4.222366 16 H 3.177602 4.209309 4.025006 2.735618 3.711964 11 12 13 14 15 11 H 0.000000 12 C 2.142195 0.000000 13 C 2.691956 1.316543 0.000000 14 H 3.041583 1.076041 2.073983 0.000000 15 H 3.751859 2.094182 1.074052 2.421456 0.000000 16 H 2.551202 2.091022 1.071970 3.040697 1.821280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538967 3.4039835 2.2385446 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 227.2301809193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.681623139 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.009096936 -0.000728574 -0.000485836 2 1 0.001147945 -0.000345906 -0.000111337 3 1 0.000785619 0.000135998 -0.000017053 4 6 0.002617980 -0.000515851 -0.000200125 5 6 -0.000616393 0.001379902 -0.001031364 6 1 0.000198978 -0.000243683 -0.000035035 7 1 -0.000067223 0.000040773 -0.000291482 8 1 -0.000170109 0.000272321 -0.000080037 9 6 0.000617568 0.001379617 0.001031363 10 1 0.000067254 0.000040737 0.000291500 11 1 0.000170329 0.000272228 0.000080037 12 6 -0.002618224 -0.000513773 0.000200045 13 6 -0.009097743 -0.000721782 0.000485892 14 1 -0.000199133 -0.000243530 0.000035020 15 1 -0.001148234 -0.000345066 0.000111347 16 1 -0.000785551 0.000136590 0.000017063 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097743 RMS 0.002004349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006313412 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34108 # 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 1.445541 1.184454 -0.324942 2 1 0 1.898071 2.058709 0.104426 3 1 0 0.978576 1.314881 -1.281258 4 6 0 1.458614 0.019708 0.288446 5 6 0 0.748492 -1.203265 -0.232435 6 1 0 1.923448 -0.071445 1.254678 7 1 0 1.226436 -2.106226 0.131151 8 1 0 0.776307 -1.224924 -1.315697 9 6 0 -0.749376 -1.202722 0.232423 10 1 0 -1.227977 -2.105331 -0.131175 11 1 0 -0.777207 -1.224375 1.315685 12 6 0 -1.458603 0.020775 -0.288444 13 6 0 -1.444667 1.185507 0.324952 14 1 0 -1.923515 -0.070030 -1.254671 15 1 0 -1.896557 2.060098 -0.104407 16 1 0 -0.977597 1.315585 1.281264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072198 1.821777 0.000000 4 C 1.316454 2.093922 2.090905 0.000000 5 C 2.489103 3.474979 2.737522 1.507067 0.000000 6 H 2.073855 2.421007 3.040667 1.076096 2.207497 7 H 3.329355 4.218826 3.709489 2.144352 1.084419 8 H 2.689715 3.749312 2.548079 2.141944 1.083835 9 C 3.290430 4.202652 3.408134 2.524419 1.568344 10 H 4.243575 5.212188 4.229588 3.451035 2.174950 11 H 3.665341 4.404872 4.034192 2.757146 2.173679 12 C 3.128824 3.946490 2.932616 2.973711 2.524417 13 C 2.962376 3.461937 2.910112 3.128811 3.290420 14 H 3.713309 4.580741 3.215714 3.718610 3.077143 15 H 3.461937 3.800370 3.194794 3.946479 4.202643 16 H 2.910102 3.194784 3.223838 2.932594 3.408119 6 7 8 9 10 6 H 0.000000 7 H 2.426618 0.000000 8 H 3.041919 1.752906 0.000000 9 C 3.077139 2.174950 2.173678 0.000000 10 H 3.998595 2.468393 2.489049 1.084419 0.000000 11 H 2.937092 2.489050 3.055745 1.083835 1.752906 12 C 3.718602 3.451033 2.757143 1.507067 2.144352 13 C 3.713290 4.243567 3.665328 2.489103 3.329357 14 H 4.593034 3.998599 2.937098 2.207497 2.426616 15 H 4.580723 5.212181 4.404860 3.474978 4.218828 16 H 3.215684 4.229577 4.034175 2.737522 3.709493 11 12 13 14 15 11 H 0.000000 12 C 2.141945 0.000000 13 C 2.689719 1.316454 0.000000 14 H 3.041918 1.076096 2.073855 0.000000 15 H 3.749316 2.093922 1.073993 2.421007 0.000000 16 H 2.548086 2.090905 1.072198 3.040667 1.821776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730788 3.3382306 2.2151858 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 226.7153482372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.682955120 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007952520 -0.000713011 -0.000307706 2 1 0.000971886 -0.000309760 -0.000063845 3 1 0.000724747 0.000114277 -0.000018386 4 6 0.002314219 -0.000488271 -0.000231245 5 6 -0.000553303 0.001302124 -0.001094157 6 1 0.000144450 -0.000219473 -0.000024376 7 1 -0.000063039 0.000042295 -0.000298473 8 1 -0.000172713 0.000267471 -0.000078424 9 6 0.000554382 0.001301844 0.001094161 10 1 0.000063071 0.000042260 0.000298487 11 1 0.000172924 0.000267368 0.000078424 12 6 -0.002314464 -0.000486447 0.000231184 13 6 -0.007953260 -0.000707089 0.000307747 14 1 -0.000144589 -0.000219360 0.000024363 15 1 -0.000972140 -0.000309049 0.000063850 16 1 -0.000724691 0.000114820 0.000018395 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953260 RMS 0.001762442 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 = 0.006524513 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65538 # 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 1.473168 1.182043 -0.326076 2 1 0 1.939279 2.048872 0.103679 3 1 0 1.008558 1.319531 -1.282798 4 6 0 1.466557 0.017545 0.287740 5 6 0 0.746439 -1.198553 -0.236559 6 1 0 1.929043 -0.080690 1.254470 7 1 0 1.224186 -2.105274 0.118186 8 1 0 0.768637 -1.213275 -1.320125 9 6 0 -0.747319 -1.198011 0.236547 10 1 0 -1.225726 -2.104380 -0.118209 11 1 0 -0.769527 -1.212731 1.320112 12 6 0 -1.466548 0.018618 -0.287738 13 6 0 -1.472296 1.183117 0.326085 14 1 0 -1.929115 -0.079270 -1.254464 15 1 0 -1.937774 2.050292 -0.103660 16 1 0 -1.007577 1.320257 1.282804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.072419 1.822224 0.000000 4 C 1.316385 2.093714 2.090818 0.000000 5 C 2.490659 3.476262 2.739355 1.507432 0.000000 6 H 2.073751 2.420632 3.040664 1.076155 2.207110 7 H 3.326532 4.215270 3.706553 2.143327 1.084541 8 H 2.687386 3.746896 2.544417 2.141784 1.083893 9 C 3.303296 4.216363 3.424840 2.526152 1.566889 10 H 4.257676 5.226470 4.251053 3.451919 2.173468 11 H 3.670771 4.410828 4.043400 2.753079 2.172920 12 C 3.161796 3.984319 2.967940 2.989027 2.526151 13 C 3.016798 3.526732 2.960025 3.161785 3.303287 14 H 3.745443 4.619310 3.253824 3.730731 3.073681 15 H 3.526733 3.882593 3.256570 3.984309 4.216355 16 H 2.960015 3.256559 3.262992 2.967920 3.424827 6 7 8 9 10 6 H 0.000000 7 H 2.426295 0.000000 8 H 3.042668 1.752690 0.000000 9 C 3.073677 2.173468 2.172920 0.000000 10 H 3.991508 2.461290 2.493221 1.084541 0.000000 11 H 2.927133 2.493221 3.055618 1.083893 1.752690 12 C 3.730724 3.451918 2.753077 1.507432 2.143328 13 C 3.745425 4.257670 3.670760 2.490659 3.326534 14 H 4.602188 3.991511 2.927139 2.207110 2.426293 15 H 4.619293 5.226464 4.410818 3.476262 4.215272 16 H 3.253796 4.251043 4.043384 2.739355 3.706557 11 12 13 14 15 11 H 0.000000 12 C 2.141784 0.000000 13 C 2.687390 1.316385 0.000000 14 H 3.042667 1.076155 2.073751 0.000000 15 H 3.746898 2.093714 1.073938 2.420632 0.000000 16 H 2.544423 2.090818 1.072419 3.040664 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): 4.6936781 3.2745596 2.1925025 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 226.2209263470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684126769 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006944572 -0.000692854 -0.000174164 2 1 0.000822863 -0.000277154 -0.000026993 3 1 0.000666983 0.000094659 -0.000017621 4 6 0.002003821 -0.000450079 -0.000253554 5 6 -0.000508346 0.001212008 -0.001128093 6 1 0.000095235 -0.000195303 -0.000016838 7 1 -0.000059618 0.000045340 -0.000300434 8 1 -0.000172592 0.000259642 -0.000072740 9 6 0.000509327 0.001211729 0.001128102 10 1 0.000059651 0.000045304 0.000300445 11 1 0.000172793 0.000259534 0.000072740 12 6 -0.002004056 -0.000448507 0.000253505 13 6 -0.006945250 -0.000687697 0.000174194 14 1 -0.000095358 -0.000195227 0.000016828 15 1 -0.000823085 -0.000276552 0.000026995 16 1 -0.000666939 0.000095156 0.000017628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945250 RMS 0.001547516 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 = 0.006985201 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96968 # 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 1.500600 1.179444 -0.326875 2 1 0 1.979053 2.038800 0.104196 3 1 0 1.039819 1.324006 -1.284642 4 6 0 1.474301 0.015253 0.286877 5 6 0 0.744271 -1.193572 -0.241310 6 1 0 1.933136 -0.090081 1.254668 7 1 0 1.221932 -2.104265 0.103594 8 1 0 0.759973 -1.200528 -1.325123 9 6 0 -0.745146 -1.193032 0.241299 10 1 0 -1.223472 -2.103372 -0.103618 11 1 0 -0.760853 -1.199990 1.325111 12 6 0 -1.474293 0.016332 -0.286875 13 6 0 -1.499731 1.180538 0.326885 14 1 0 -1.933214 -0.088658 -1.254663 15 1 0 -1.977556 2.040248 -0.104177 16 1 0 -1.038836 1.324756 1.284649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.072631 1.822626 0.000000 4 C 1.316329 2.093535 2.090761 0.000000 5 C 2.492099 3.477397 2.741184 1.507708 0.000000 6 H 2.073658 2.420294 3.040683 1.076218 2.206591 7 H 3.323508 4.211677 3.703162 2.142345 1.084657 8 H 2.685013 3.744644 2.540320 2.141713 1.083948 9 C 3.315847 4.229042 3.442394 2.527445 1.565655 10 H 4.271685 5.239937 4.273667 3.452396 2.172259 11 H 3.674906 4.414463 4.052628 2.747847 2.172353 12 C 3.194436 4.021059 3.004382 3.003898 2.527444 13 C 3.070731 3.590006 3.011132 3.194426 3.315839 14 H 3.776235 4.656008 3.291724 3.741430 3.068655 15 H 3.590007 3.962092 3.318291 4.021050 4.229036 16 H 3.011123 3.318280 3.304855 3.004364 3.442383 6 7 8 9 10 6 H 0.000000 7 H 2.426463 0.000000 8 H 3.043801 1.752535 0.000000 9 C 3.068651 2.172259 2.172352 0.000000 10 H 3.982770 2.454168 2.498250 1.084657 0.000000 11 H 2.914522 2.498250 3.055593 1.083948 1.752535 12 C 3.741424 3.452395 2.747845 1.507708 2.142345 13 C 3.776219 4.271679 3.674897 2.492099 3.323510 14 H 4.609274 3.982774 2.914528 2.206592 2.426461 15 H 4.655993 5.239932 4.414454 3.477397 4.211678 16 H 3.291698 4.273657 4.052614 2.741184 3.703166 11 12 13 14 15 11 H 0.000000 12 C 2.141713 0.000000 13 C 2.685016 1.316329 0.000000 14 H 3.043800 1.076218 2.073658 0.000000 15 H 3.744646 2.093535 1.073887 2.420294 0.000000 16 H 2.540325 2.090761 1.072630 3.040683 1.822625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155883 3.2131543 2.1705799 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 225.7490536124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.685157074 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.006057605 -0.000670595 -0.000078745 2 1 0.000696851 -0.000248174 -0.000000016 3 1 0.000612061 0.000076518 -0.000014852 4 6 0.001707926 -0.000403000 -0.000267933 5 6 -0.000471941 0.001115232 -0.001130370 6 1 0.000053062 -0.000171252 -0.000012595 7 1 -0.000057232 0.000049575 -0.000296411 8 1 -0.000168902 0.000248495 -0.000063206 9 6 0.000472824 0.001114955 0.001130382 10 1 0.000057269 0.000049539 0.000296420 11 1 0.000169092 0.000248385 0.000063206 12 6 -0.001708143 -0.000401667 0.000267891 13 6 -0.006058229 -0.000666111 0.000078768 14 1 -0.000053169 -0.000171207 0.000012586 15 1 -0.000697047 -0.000247664 0.000000017 16 1 -0.000612027 0.000076971 0.000014859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058229 RMS 0.001356999 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 = 0.007806997 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28399 # 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 1.527832 1.176648 -0.327398 2 1 0 2.017497 2.028501 0.105854 3 1 0 1.072283 1.328252 -1.286802 4 6 0 1.481750 0.012870 0.285862 5 6 0 0.741969 -1.188356 -0.246631 6 1 0 1.935670 -0.099507 1.255251 7 1 0 1.219669 -2.103159 0.087522 8 1 0 0.750395 -1.186779 -1.330597 9 6 0 -0.742840 -1.187817 0.246619 10 1 0 -1.221208 -2.102268 -0.087545 11 1 0 -0.751266 -1.186247 1.330585 12 6 0 -1.481744 0.013955 -0.285860 13 6 0 -1.526966 1.177762 0.327408 14 1 0 -1.935754 -0.098082 -1.255246 15 1 0 -2.016008 2.029978 -0.105835 16 1 0 -1.071298 1.329025 1.286809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073840 0.000000 3 H 1.072830 1.822983 0.000000 4 C 1.316279 2.093369 2.090733 0.000000 5 C 2.493461 3.478417 2.743060 1.507903 0.000000 6 H 2.073567 2.419964 3.040718 1.076284 2.205939 7 H 3.320280 4.208026 3.699334 2.141403 1.084768 8 H 2.682648 3.742588 2.535923 2.141723 1.084000 9 C 3.328084 4.240752 3.460730 2.528239 1.564594 10 H 4.285561 5.252605 4.297299 3.452423 2.171314 11 H 3.677834 4.415950 4.061865 2.741476 2.171949 12 C 3.226628 4.056664 3.041761 3.018140 2.528238 13 C 3.124190 3.651857 3.063399 3.226619 3.328077 14 H 3.805557 4.690750 3.329220 3.750555 3.062058 15 H 3.651858 4.039056 3.380036 4.056656 4.240746 16 H 3.063390 3.380025 3.349390 3.041745 3.460720 6 7 8 9 10 6 H 0.000000 7 H 2.427112 0.000000 8 H 3.045266 1.752436 0.000000 9 C 3.062054 2.171314 2.171949 0.000000 10 H 3.972408 2.447147 2.504100 1.084768 0.000000 11 H 2.899362 2.504100 3.055630 1.084000 1.752436 12 C 3.750549 3.452422 2.741475 1.507903 2.141403 13 C 3.805543 4.285556 3.677826 2.493461 3.320282 14 H 4.614165 3.972412 2.899368 2.205939 2.427110 15 H 4.690737 5.252601 4.415943 3.478417 4.208028 16 H 3.329197 4.297291 4.061853 2.743059 3.699337 11 12 13 14 15 11 H 0.000000 12 C 2.141723 0.000000 13 C 2.682651 1.316279 0.000000 14 H 3.045265 1.076284 2.073567 0.000000 15 H 3.742590 2.093369 1.073840 2.419964 0.000000 16 H 2.535928 2.090733 1.072830 3.040718 1.822983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387471 3.1540607 2.1494497 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 225.3005550838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.686062470 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.005276942 -0.000647626 -0.000015985 2 1 0.000590353 -0.000222687 0.000017879 3 1 0.000559384 0.000059468 -0.000010367 4 6 0.001440104 -0.000348732 -0.000274558 5 6 -0.000437643 0.001015959 -0.001099773 6 1 0.000019038 -0.000147462 -0.000011458 7 1 -0.000055829 0.000054452 -0.000285832 8 1 -0.000161201 0.000233896 -0.000050556 9 6 0.000438433 0.001015689 0.001099788 10 1 0.000055869 0.000054415 0.000285839 11 1 0.000161378 0.000233789 0.000050556 12 6 -0.001440294 -0.000347612 0.000274521 13 6 -0.005277518 -0.000643732 0.000016002 14 1 -0.000019130 -0.000147442 0.000011450 15 1 -0.000590526 -0.000222255 -0.000017879 16 1 -0.000559360 0.000059880 0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277518 RMS 0.001188112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009074609 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59830 # 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 1.554874 1.173642 -0.327720 2 1 0 2.054757 2.017980 0.108460 3 1 0 1.105845 1.332188 -1.289282 4 6 0 1.488861 0.010443 0.284708 5 6 0 0.739535 -1.182931 -0.252418 6 1 0 1.936697 -0.108840 1.256176 7 1 0 1.217370 -2.101909 0.070226 8 1 0 0.740062 -1.172177 -1.336411 9 6 0 -0.740402 -1.182394 0.252406 10 1 0 -1.218908 -2.101019 -0.070249 11 1 0 -0.740922 -1.171653 1.336399 12 6 0 -1.488856 0.011534 -0.284706 13 6 0 -1.554010 1.174777 0.327730 14 1 0 -1.936787 -0.107414 -1.256171 15 1 0 -2.053276 2.019484 -0.108441 16 1 0 -1.104858 1.332987 1.289290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073017 1.823301 0.000000 4 C 1.316229 2.093205 2.090731 0.000000 5 C 2.494771 3.479349 2.745013 1.508023 0.000000 6 H 2.073469 2.419618 3.040761 1.076353 2.205158 7 H 3.316852 4.204303 3.695095 2.140500 1.084871 8 H 2.680344 3.740746 2.531376 2.141802 1.084047 9 C 3.340022 4.251591 3.479735 2.528541 1.563670 10 H 4.299251 5.264501 4.321739 3.451996 2.170615 11 H 3.679725 4.415587 4.071114 2.734106 2.171686 12 C 3.258318 4.091161 3.079899 3.031671 2.528540 13 C 3.177228 3.712448 3.116783 3.258310 3.340016 14 H 3.833382 4.723551 3.366179 3.758093 3.054007 15 H 3.712449 4.113755 3.441919 4.091155 4.251587 16 H 3.116775 3.441910 3.396504 3.079884 3.479726 6 7 8 9 10 6 H 0.000000 7 H 2.428216 0.000000 8 H 3.046986 1.752385 0.000000 9 C 3.054002 2.170615 2.171686 0.000000 10 H 3.960558 2.440325 2.510673 1.084871 0.000000 11 H 2.881952 2.510673 3.055688 1.084047 1.752385 12 C 3.758087 3.451996 2.734105 1.508024 2.140500 13 C 3.833369 4.299247 3.679718 2.494771 3.316853 14 H 4.616900 3.960561 2.881958 2.205158 2.428214 15 H 4.723539 5.264497 4.415581 3.479349 4.204304 16 H 3.366158 4.321732 4.071103 2.745013 3.695098 11 12 13 14 15 11 H 0.000000 12 C 2.141803 0.000000 13 C 2.680346 1.316229 0.000000 14 H 3.046985 1.076353 2.073469 0.000000 15 H 3.740748 2.093205 1.073798 2.419618 0.000000 16 H 2.531380 2.090731 1.073017 3.040761 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): 4.7631409 3.0971880 2.1290846 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 224.8748190582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686856826 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.004588662 -0.000624565 0.000019046 2 1 0.000500193 -0.000200309 0.000027725 3 1 0.000508423 0.000043296 -0.000004762 4 6 0.001207309 -0.000288885 -0.000273507 5 6 -0.000401241 0.000917052 -0.001037417 6 1 -0.000006532 -0.000124083 -0.000012801 7 1 -0.000055049 0.000059211 -0.000268606 8 1 -0.000149476 0.000215954 -0.000035997 9 6 0.000401943 0.000916794 0.001037433 10 1 0.000055092 0.000059174 0.000268613 11 1 0.000149638 0.000215853 0.000035997 12 6 -0.001207466 -0.000287948 0.000273475 13 6 -0.004589199 -0.000621187 -0.000019033 14 1 0.000006457 -0.000124082 0.000012795 15 1 -0.000500347 -0.000199941 -0.000027726 16 1 -0.000508408 0.000043669 0.000004767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589199 RMS 0.001037961 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 = 0.010812369 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91262 # 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 1.581759 1.170405 -0.327937 2 1 0 2.091020 2.007234 0.111759 3 1 0 1.140393 1.335711 -1.292096 4 6 0 1.495636 0.008025 0.283435 5 6 0 0.736994 -1.177322 -0.258530 6 1 0 1.936359 -0.117934 1.257388 7 1 0 1.215002 -2.100465 0.052064 8 1 0 0.729200 -1.156926 -1.342398 9 6 0 -0.737857 -1.176786 0.258518 10 1 0 -1.216539 -2.099577 -0.052086 11 1 0 -0.730048 -1.156409 1.342387 12 6 0 -1.495633 0.009121 -0.283434 13 6 0 -1.580898 1.171560 0.327947 14 1 0 -1.936455 -0.116508 -1.257384 15 1 0 -2.089547 2.008765 -0.111740 16 1 0 -1.139405 1.336534 1.292104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.073188 1.823580 0.000000 4 C 1.316177 2.093034 2.090752 0.000000 5 C 2.496050 3.480215 2.747057 1.508082 0.000000 6 H 2.073359 2.419241 3.040808 1.076423 2.204266 7 H 3.313232 4.200496 3.690479 2.139631 1.084967 8 H 2.678145 3.739122 2.526826 2.141931 1.084088 9 C 3.351695 4.261698 3.499267 2.528417 1.562858 10 H 4.312696 5.275670 4.346718 3.451153 2.170130 11 H 3.680829 4.413786 4.080405 2.725978 2.171540 12 C 3.289514 4.124647 3.118633 3.044508 2.528416 13 C 3.229951 3.772011 3.171263 3.289507 3.351690 14 H 3.859773 4.754512 3.402519 3.764158 3.044727 15 H 3.772013 4.186537 3.504106 4.124641 4.261694 16 H 3.171256 3.504097 3.446095 3.118619 3.499259 6 7 8 9 10 6 H 0.000000 7 H 2.429731 0.000000 8 H 3.048873 1.752368 0.000000 9 C 3.044723 2.170130 2.171540 0.000000 10 H 3.947455 2.433771 2.517816 1.084967 0.000000 11 H 2.862758 2.517816 3.055728 1.084088 1.752368 12 C 3.764152 3.451153 2.725978 1.508082 2.139631 13 C 3.859761 4.312693 3.680823 2.496050 3.313234 14 H 4.617659 3.947458 2.862764 2.204266 2.429729 15 H 4.754502 5.275666 4.413781 3.480215 4.200497 16 H 3.402500 4.346711 4.080396 2.747057 3.690482 11 12 13 14 15 11 H 0.000000 12 C 2.141932 0.000000 13 C 2.678147 1.316177 0.000000 14 H 3.048872 1.076423 2.073359 0.000000 15 H 3.739124 2.093034 1.073761 2.419241 0.000000 16 H 2.526829 2.090752 1.073188 3.040808 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): 4.7888026 3.0423242 2.1094016 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 224.4698317336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551604 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 3.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.003979695 -0.000601576 0.000031057 2 1 0.000423620 -0.000180472 0.000030804 3 1 0.000458768 0.000027917 0.000001181 4 6 0.001010756 -0.000225054 -0.000265014 5 6 -0.000360589 0.000820321 -0.000946892 6 1 -0.000024066 -0.000101259 -0.000015712 7 1 -0.000054298 0.000063038 -0.000245236 8 1 -0.000134148 0.000195099 -0.000021042 9 6 0.000361211 0.000820083 0.000946908 10 1 0.000054344 0.000063000 0.000245242 11 1 0.000134293 0.000195007 0.000021042 12 6 -0.001010876 -0.000224272 0.000264987 13 6 -0.003980196 -0.000598653 -0.000031048 14 1 0.000024006 -0.000101272 0.000015708 15 1 -0.000423757 -0.000180160 -0.000030806 16 1 -0.000458763 0.000028252 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980196 RMS 0.000903742 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 = 0.012974433 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22695 # 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 1.608545 1.166909 -0.328166 2 1 0 2.126502 1.996259 0.115443 3 1 0 1.175822 1.338685 -1.295279 4 6 0 1.502115 0.005680 0.282077 5 6 0 0.734388 -1.171548 -0.264798 6 1 0 1.934855 -0.126621 1.258842 7 1 0 1.212532 -2.098781 0.033471 8 1 0 0.718093 -1.141265 -1.348375 9 6 0 -0.735247 -1.171015 0.264786 10 1 0 -1.214068 -2.097894 -0.033492 11 1 0 -0.718929 -1.140755 1.348364 12 6 0 -1.502113 0.006781 -0.282075 13 6 0 -1.607686 1.168083 0.328176 14 1 0 -1.934956 -0.125196 -1.258839 15 1 0 -2.125038 1.997817 -0.115424 16 1 0 -1.174832 1.339534 1.295288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 H 1.073343 1.823824 0.000000 4 C 1.316121 2.092853 2.090794 0.000000 5 C 2.497308 3.481030 2.749187 1.508092 0.000000 6 H 2.073232 2.418825 3.040853 1.076494 2.203287 7 H 3.309431 4.196595 3.685525 2.138789 1.085055 8 H 2.676078 3.737704 2.522396 2.142089 1.084123 9 C 3.363158 4.271245 3.519173 2.527982 1.562141 10 H 4.325842 5.286178 4.371928 3.449964 2.169816 11 H 3.681467 4.411058 4.089811 2.717410 2.171490 12 C 3.320273 4.157269 3.157829 3.056738 2.527982 13 C 3.282519 3.830835 3.226861 3.320266 3.363154 14 H 3.884853 4.783792 3.438200 3.768953 3.034529 15 H 3.830836 4.257803 3.566818 4.157264 4.271241 16 H 3.226854 3.566810 3.498088 3.157817 3.519166 6 7 8 9 10 6 H 0.000000 7 H 2.431604 0.000000 8 H 3.050835 1.752371 0.000000 9 C 3.034526 2.169816 2.171490 0.000000 10 H 3.933416 2.427524 2.525332 1.085055 0.000000 11 H 2.842367 2.525332 3.055721 1.084123 1.752371 12 C 3.768948 3.449964 2.717410 1.508092 2.138789 13 C 3.884842 4.325839 3.681461 2.497308 3.309433 14 H 4.616726 3.933419 2.842372 2.203287 2.431602 15 H 4.783782 5.286175 4.411053 3.481030 4.196597 16 H 3.438182 4.371922 4.089802 2.749186 3.685527 11 12 13 14 15 11 H 0.000000 12 C 2.142089 0.000000 13 C 2.676080 1.316121 0.000000 14 H 3.050834 1.076494 2.073232 0.000000 15 H 3.737706 2.092853 1.073727 2.418825 0.000000 16 H 2.522399 2.090794 1.073343 3.040853 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): 4.8158055 2.9891710 2.0902762 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 224.0824598193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.688156254 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.64D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.003438151 -0.000578716 0.000024720 2 1 0.000358136 -0.000162507 0.000028646 3 1 0.000410408 0.000013282 0.000006649 4 6 0.000847359 -0.000158730 -0.000249696 5 6 -0.000315204 0.000726874 -0.000834219 6 1 -0.000034734 -0.000079108 -0.000019172 7 1 -0.000052930 0.000065166 -0.000216816 8 1 -0.000116052 0.000172046 -0.000007236 9 6 0.000315750 0.000726662 0.000834234 10 1 0.000052978 0.000065129 0.000216820 11 1 0.000116179 0.000171966 0.000007236 12 6 -0.000847437 -0.000158075 0.000249673 13 6 -0.003438623 -0.000576196 -0.000024714 14 1 0.000034688 -0.000079129 0.000019169 15 1 -0.000358258 -0.000162244 -0.000028648 16 1 -0.000410411 0.000013581 -0.000006648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438623 RMS 0.000783020 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 = 0.015485788 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54129 # 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 1.635305 1.163116 -0.328544 2 1 0 2.161417 1.985058 0.119164 3 1 0 1.212064 1.340936 -1.298911 4 6 0 1.508350 0.003479 0.280676 5 6 0 0.731776 -1.165630 -0.271033 6 1 0 1.932378 -0.134699 1.260521 7 1 0 1.209939 -2.096813 0.014935 8 1 0 0.707062 -1.125457 -1.354158 9 6 0 -0.732630 -1.165098 0.271022 10 1 0 -1.211474 -2.095929 -0.014957 11 1 0 -0.707886 -1.124955 1.354147 12 6 0 -1.508350 0.004585 -0.280675 13 6 0 -1.634450 1.164310 0.328554 14 1 0 -1.932484 -0.133276 -1.260518 15 1 0 -2.159961 1.986641 -0.119145 16 1 0 -1.211074 1.341812 1.298920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073482 1.824034 0.000000 4 C 1.316064 2.092662 2.090854 0.000000 5 C 2.498546 3.481805 2.751379 1.508068 0.000000 6 H 2.073090 2.418372 3.040895 1.076563 2.202254 7 H 3.305458 4.192594 3.680261 2.137966 1.085136 8 H 2.674151 3.736460 2.518169 2.142252 1.084151 9 C 3.374488 4.280427 3.539312 2.527382 1.561508 10 H 4.338647 5.296115 4.397057 3.448529 2.169619 11 H 3.682019 4.407977 4.099456 2.708765 2.171518 12 C 3.350679 4.189193 3.197388 3.068484 2.527381 13 C 3.335127 3.889226 3.283669 3.350673 3.374485 14 H 3.908750 4.811537 3.473177 3.772708 3.023759 15 H 3.889227 4.327945 3.630336 4.189188 4.280424 16 H 3.283663 3.630329 3.552510 3.197378 3.539306 6 7 8 9 10 6 H 0.000000 7 H 2.433782 0.000000 8 H 3.052793 1.752380 0.000000 9 C 3.023756 2.169619 2.171518 0.000000 10 H 3.918810 2.421598 2.532993 1.085136 0.000000 11 H 2.821413 2.532992 3.055649 1.084151 1.752380 12 C 3.772704 3.448529 2.708765 1.508068 2.137966 13 C 3.908740 4.338644 3.682014 2.498546 3.305459 14 H 4.614413 3.918812 2.821417 2.202254 2.433780 15 H 4.811528 5.296112 4.407974 3.481805 4.192595 16 H 3.473162 4.397052 4.099449 2.751379 3.680263 11 12 13 14 15 11 H 0.000000 12 C 2.142252 0.000000 13 C 2.674153 1.316064 0.000000 14 H 3.052793 1.076563 2.073090 0.000000 15 H 3.736461 2.092662 1.073697 2.418372 0.000000 16 H 2.518172 2.090854 1.073482 3.040895 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): 4.8442475 2.9373967 2.0715656 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 223.7089749303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.688678773 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002953775 -0.000556177 0.000004725 2 1 0.000301625 -0.000145737 0.000022911 3 1 0.000363709 -0.000000677 0.000011080 4 6 0.000711147 -0.000091243 -0.000228608 5 6 -0.000266097 0.000637324 -0.000707183 6 1 -0.000040251 -0.000057703 -0.000022357 7 1 -0.000050376 0.000065036 -0.000184932 8 1 -0.000096331 0.000147730 0.000004101 9 6 0.000266574 0.000637143 0.000707197 10 1 0.000050423 0.000065001 0.000184936 11 1 0.000096440 0.000147664 -0.000004101 12 6 -0.000711182 -0.000090693 0.000228590 13 6 -0.002954220 -0.000554015 -0.000004722 14 1 0.000040219 -0.000057728 0.000022356 15 1 -0.000301734 -0.000145514 -0.000022913 16 1 -0.000363721 -0.000000413 -0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954220 RMS 0.000673930 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 = 0.018285855 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85562 # 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 1.662117 1.158980 -0.329236 2 1 0 2.195943 1.973647 0.122551 3 1 0 1.249108 1.342236 -1.303133 4 6 0 1.514385 0.001510 0.279292 5 6 0 0.729227 -1.159591 -0.277039 6 1 0 1.929056 -0.141914 1.262456 7 1 0 1.207227 -2.094530 -0.003022 8 1 0 0.696451 -1.109788 -1.359572 9 6 0 -0.730076 -1.159061 0.277028 10 1 0 -1.208760 -2.093647 0.003001 11 1 0 -0.697264 -1.109293 1.359562 12 6 0 -1.514386 0.002620 -0.279291 13 6 0 -1.661266 1.160194 0.329247 14 1 0 -1.929166 -0.140492 -1.262454 15 1 0 -2.194496 1.975256 -0.122532 16 1 0 -1.248118 1.343139 1.303143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.073608 1.824212 0.000000 4 C 1.316005 2.092467 2.090930 0.000000 5 C 2.499756 3.482544 2.753595 1.508023 0.000000 6 H 2.072937 2.417894 3.040933 1.076631 2.201205 7 H 3.301314 4.188484 3.674698 2.137155 1.085211 8 H 2.672342 3.735337 2.514167 2.142399 1.084174 9 C 3.385773 4.289442 3.559574 2.526764 1.560947 10 H 4.351081 5.305580 4.421809 3.446961 2.169487 11 H 3.682904 4.405152 4.109538 2.700418 2.171605 12 C 3.380804 4.220541 3.237240 3.079849 2.526764 13 C 3.387990 3.947466 3.341868 3.380799 3.385770 14 H 3.931518 4.837804 3.507359 3.775605 3.012749 15 H 3.947467 4.397275 3.694989 4.220537 4.289439 16 H 3.341862 3.694983 3.609545 3.237231 3.559568 6 7 8 9 10 6 H 0.000000 7 H 2.436223 0.000000 8 H 3.054690 1.752381 0.000000 9 C 3.012746 2.169487 2.171605 0.000000 10 H 3.904021 2.415995 2.540554 1.085210 0.000000 11 H 2.800501 2.540554 3.055508 1.084174 1.752381 12 C 3.775601 3.446961 2.700418 1.508023 2.137155 13 C 3.931510 4.351078 3.682900 2.499756 3.301315 14 H 4.610971 3.904023 2.800505 2.201205 2.436222 15 H 4.837797 5.305578 4.405149 3.482544 4.188485 16 H 3.507345 4.421805 4.109532 2.753595 3.674700 11 12 13 14 15 11 H 0.000000 12 C 2.142400 0.000000 13 C 2.672343 1.316005 0.000000 14 H 3.054689 1.076631 2.072937 0.000000 15 H 3.735337 2.092467 1.073669 2.417894 0.000000 16 H 2.514169 2.090930 1.073608 3.040933 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): 4.8742288 2.8866973 2.0531391 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 223.3457372900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126314 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.62D-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= 1.51D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.002518367 -0.000534463 -0.000024201 2 1 0.000252420 -0.000129542 0.000015273 3 1 0.000319373 -0.000014062 0.000014361 4 6 0.000595080 -0.000023671 -0.000203307 5 6 -0.000215337 0.000552008 -0.000574433 6 1 -0.000042602 -0.000037045 -0.000024918 7 1 -0.000046264 0.000062374 -0.000151462 8 1 -0.000076285 0.000123171 0.000012062 9 6 0.000215749 0.000551862 0.000574446 10 1 0.000046309 0.000062341 0.000151465 11 1 0.000076376 0.000123118 -0.000012062 12 6 -0.000595072 -0.000023210 0.000203293 13 6 -0.002518788 -0.000532623 0.000024202 14 1 0.000042584 -0.000037072 0.000024918 15 1 -0.000252517 -0.000129356 -0.000015274 16 1 -0.000319393 -0.000013831 -0.000014362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518788 RMS 0.000575276 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 = 0.021392675 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16994 # 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 1.689048 1.154446 -0.330433 2 1 0 2.230179 1.962075 0.125220 3 1 0 1.287020 1.342286 -1.308169 4 6 0 1.520222 -0.000123 0.277996 5 6 0 0.726819 -1.153463 -0.282618 6 1 0 1.924879 -0.147934 1.264747 7 1 0 1.204434 -2.091907 -0.019863 8 1 0 0.686614 -1.094558 -1.364462 9 6 0 -0.727664 -1.152934 0.282607 10 1 0 -1.205965 -2.091026 0.019842 11 1 0 -0.687416 -1.094070 1.364451 12 6 0 -1.520223 0.000991 -0.277995 13 6 0 -1.688200 1.155680 0.330444 14 1 0 -1.924993 -0.146516 -1.264746 15 1 0 -2.228740 1.963708 -0.125201 16 1 0 -1.286031 1.343216 1.308179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.073721 1.824360 0.000000 4 C 1.315948 2.092272 2.091020 0.000000 5 C 2.500923 3.483245 2.755783 1.507968 0.000000 6 H 2.072779 2.417410 3.040973 1.076696 2.200176 7 H 3.296986 4.184253 3.668819 2.136353 1.085280 8 H 2.670601 3.734267 2.510351 2.142511 1.084191 9 C 3.397105 4.298475 3.579895 2.526259 1.560449 10 H 4.363128 5.314679 4.445922 3.445375 2.169369 11 H 3.684568 4.403189 4.120331 2.692725 2.171733 12 C 3.410664 4.251346 3.277338 3.090862 2.526259 13 C 3.441302 4.005756 3.401736 3.410660 3.397102 14 H 3.953066 4.862469 3.540542 3.777695 3.001770 15 H 4.005757 4.465946 3.761137 4.251343 4.298473 16 H 3.401732 3.761131 3.669588 3.277330 3.579890 6 7 8 9 10 6 H 0.000000 7 H 2.438913 0.000000 8 H 3.056491 1.752366 0.000000 9 C 3.001768 2.169369 2.171733 0.000000 10 H 3.889418 2.410725 2.547764 1.085280 0.000000 11 H 2.780144 2.547764 3.055311 1.084191 1.752366 12 C 3.777692 3.445375 2.692725 1.507968 2.136353 13 C 3.953058 4.363125 3.684564 2.500923 3.296987 14 H 4.606501 3.889420 2.780147 2.200176 2.438912 15 H 4.862463 5.314678 4.403187 3.483245 4.184254 16 H 3.540531 4.445918 4.120326 2.755783 3.668821 11 12 13 14 15 11 H 0.000000 12 C 2.142511 0.000000 13 C 2.670602 1.315948 0.000000 14 H 3.056490 1.076696 2.072779 0.000000 15 H 3.734267 2.092272 1.073642 2.417410 0.000000 16 H 2.510353 2.091020 1.073721 3.040973 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): 4.9058219 2.8368584 2.0349089 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 222.9899130180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505727 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.002126044 -0.000514475 -0.000057423 2 1 0.000209361 -0.000113471 0.000007263 3 1 0.000278325 -0.000027065 0.000017090 4 6 0.000492827 0.000043323 -0.000175900 5 6 -0.000165624 0.000471218 -0.000444308 6 1 -0.000043692 -0.000017069 -0.000027152 7 1 -0.000040478 0.000057172 -0.000118286 8 1 -0.000057186 0.000099326 0.000016230 9 6 0.000165975 0.000471106 0.000444319 10 1 0.000040520 0.000057144 0.000118289 11 1 0.000057259 0.000099287 -0.000016230 12 6 -0.000492775 0.000043707 0.000175891 13 6 -0.002126444 -0.000512924 0.000057423 14 1 0.000043688 -0.000017098 0.000027153 15 1 -0.000209446 -0.000113316 -0.000007265 16 1 -0.000278354 -0.000026864 -0.000017093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126444 RMS 0.000486534 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 = 0.025008381 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48425 # 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 1.716129 1.149451 -0.332352 2 1 0 2.264105 1.950428 0.126785 3 1 0 1.325946 1.340700 -1.314332 4 6 0 1.525796 -0.001287 0.276870 5 6 0 0.724636 -1.147300 -0.287574 6 1 0 1.919653 -0.152332 1.267564 7 1 0 1.201640 -2.088931 -0.035032 8 1 0 0.677907 -1.080102 -1.368687 9 6 0 -0.725476 -1.146773 0.287563 10 1 0 -1.203169 -2.088053 0.035012 11 1 0 -0.678698 -1.079620 1.368676 12 6 0 -1.525798 -0.000169 -0.276870 13 6 0 -1.715285 1.150704 0.332362 14 1 0 -1.919769 -0.150916 -1.267563 15 1 0 -2.262675 1.952086 -0.126767 16 1 0 -1.324959 1.341659 1.314343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073615 0.000000 3 H 1.073827 1.824480 0.000000 4 C 1.315894 2.092085 2.091123 0.000000 5 C 2.502025 3.483902 2.757889 1.507912 0.000000 6 H 2.072629 2.416944 3.041022 1.076760 2.199200 7 H 3.292448 4.179885 3.662572 2.135560 1.085348 8 H 2.668857 3.733172 2.506630 2.142572 1.084206 9 C 3.408573 4.307678 3.600267 2.525960 1.560003 10 H 4.374778 5.323507 4.469172 3.443883 2.169218 11 H 3.687472 4.402678 4.132201 2.686007 2.171887 12 C 3.440173 4.281486 3.317635 3.101427 2.525960 13 C 3.495204 4.064156 3.463638 3.440170 3.408571 14 H 3.973076 4.885147 3.572363 3.778833 2.990993 15 H 4.064157 4.533875 3.829139 4.281483 4.307677 16 H 3.463635 3.829134 3.733260 3.317628 3.600263 6 7 8 9 10 6 H 0.000000 7 H 2.441868 0.000000 8 H 3.058187 1.752332 0.000000 9 C 2.990991 2.169218 2.171887 0.000000 10 H 3.875335 2.405829 2.554365 1.085348 0.000000 11 H 2.760710 2.554365 3.055083 1.084206 1.752332 12 C 3.778831 3.443883 2.686007 1.507912 2.135560 13 C 3.973070 4.374776 3.687470 2.502025 3.292449 14 H 4.600874 3.875336 2.760713 2.199201 2.441867 15 H 4.885141 5.323506 4.402676 3.483902 4.179886 16 H 3.572353 4.469169 4.132196 2.757889 3.662573 11 12 13 14 15 11 H 0.000000 12 C 2.142572 0.000000 13 C 2.668858 1.315894 0.000000 14 H 3.058187 1.076760 2.072629 0.000000 15 H 3.733172 2.092085 1.073615 2.416944 0.000000 16 H 2.506631 2.091123 1.073827 3.041022 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): 4.9390335 2.7878086 2.0168564 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 222.6401185804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.689823988 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= 4.17D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.001773239 -0.000497604 -0.000090594 2 1 0.000171850 -0.000097203 0.000000143 3 1 0.000241558 -0.000039984 0.000020693 4 6 0.000400358 0.000109484 -0.000148802 5 6 -0.000119638 0.000395359 -0.000323847 6 1 -0.000045065 0.000002403 -0.000030217 7 1 -0.000033186 0.000049681 -0.000087053 8 1 -0.000040092 0.000076991 0.000016703 9 6 0.000119932 0.000395279 0.000323856 10 1 0.000033222 0.000049658 0.000087055 11 1 0.000040149 0.000076963 -0.000016703 12 6 -0.000400262 0.000109798 0.000148796 13 6 -0.001773622 -0.000496313 0.000090592 14 1 0.000045073 0.000002373 0.000030220 15 1 -0.000171922 -0.000097077 -0.000000144 16 1 -0.000241595 -0.000039810 -0.000020696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773622 RMS 0.000407810 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 = 0.029730466 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79851 # 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 1.743336 1.143927 -0.335230 2 1 0 2.297550 1.938848 0.126869 3 1 0 1.366092 1.337006 -1.322007 4 6 0 1.530961 -0.001821 0.276007 5 6 0 0.722761 -1.141183 -0.291710 6 1 0 1.912980 -0.154557 1.271137 7 1 0 1.198974 -2.085602 -0.047947 8 1 0 0.670686 -1.066806 -1.372124 9 6 0 -0.723597 -1.140657 0.291699 10 1 0 -1.200500 -2.084725 0.047927 11 1 0 -0.671467 -1.066329 1.372113 12 6 0 -1.530963 -0.000698 -0.276006 13 6 0 -1.742496 1.145200 0.335240 14 1 0 -1.913097 -0.153146 -1.271137 15 1 0 -2.296129 1.940531 -0.126851 16 1 0 -1.365108 1.337995 1.322018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.073928 1.824574 0.000000 4 C 1.315846 2.091912 2.091241 0.000000 5 C 2.503037 3.484502 2.759856 1.507858 0.000000 6 H 2.072499 2.416524 3.041092 1.076825 2.198304 7 H 3.287662 4.175360 3.655873 2.134785 1.085416 8 H 2.667033 3.731973 2.502881 2.142568 1.084222 9 C 3.420252 4.317157 3.620727 2.525911 1.559590 10 H 4.386020 5.332141 4.491365 3.442585 2.169000 11 H 3.692089 4.404178 4.145594 2.680544 2.172046 12 C 3.469107 4.310645 3.358049 3.111285 2.525911 13 C 3.549727 4.122532 3.527971 3.469104 3.420250 14 H 3.990967 4.905141 3.602252 3.778635 2.980476 15 H 4.122533 4.600681 3.899295 4.310642 4.317156 16 H 3.527968 3.899291 3.801357 3.358044 3.620723 6 7 8 9 10 6 H 0.000000 7 H 2.445142 0.000000 8 H 3.059790 1.752278 0.000000 9 C 2.980474 2.169000 2.172046 0.000000 10 H 3.862066 2.401389 2.560086 1.085416 0.000000 11 H 2.742424 2.560086 3.054867 1.084222 1.752278 12 C 3.778633 3.442585 2.680544 1.507858 2.134785 13 C 3.990962 4.386019 3.692087 2.503037 3.287663 14 H 4.593693 3.862067 2.742427 2.198304 2.445142 15 H 4.905136 5.332140 4.404176 3.484502 4.175361 16 H 3.602244 4.491362 4.145590 2.759856 3.655874 11 12 13 14 15 11 H 0.000000 12 C 2.142568 0.000000 13 C 2.667033 1.315846 0.000000 14 H 3.059790 1.076825 2.072499 0.000000 15 H 3.731973 2.091912 1.073587 2.416524 0.000000 16 H 2.502882 2.091241 1.073928 3.041092 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): 4.9737593 2.7396631 1.9990523 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 222.2968862869 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088470 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.59D-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= 1.28D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.001458458 -0.000485564 -0.000119999 2 1 0.000139754 -0.000080634 -0.000005284 3 1 0.000210017 -0.000053243 0.000027578 4 6 0.000316821 0.000174822 -0.000124402 5 6 -0.000079604 0.000325106 -0.000218063 6 1 -0.000047741 0.000021628 -0.000036234 7 1 -0.000024842 0.000040391 -0.000059021 8 1 -0.000025710 0.000056771 0.000014087 9 6 0.000079846 0.000325054 0.000218070 10 1 0.000024872 0.000040373 0.000059022 11 1 0.000025752 0.000056754 -0.000014087 12 6 -0.000316682 0.000175073 0.000124399 13 6 -0.001458826 -0.000484505 0.000119996 14 1 0.000047763 0.000021596 0.000036237 15 1 -0.000139814 -0.000080531 0.000005283 16 1 -0.000210063 -0.000053092 -0.000027583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458826 RMS 0.000339788 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 = 0.036950406 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11272 # 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 1.770552 1.137817 -0.339302 2 1 0 2.330171 1.927540 0.125121 3 1 0 1.407646 1.330672 -1.331596 4 6 0 1.535490 -0.001533 0.275493 5 6 0 0.721280 -1.135230 -0.294834 6 1 0 1.904299 -0.153964 1.275715 7 1 0 1.196606 -2.081937 -0.057994 8 1 0 0.665300 -1.055121 -1.374661 9 6 0 -0.722111 -1.134705 0.294823 10 1 0 -1.198130 -2.081061 0.057974 11 1 0 -0.666072 -1.054648 1.374651 12 6 0 -1.535492 -0.000407 -0.275493 13 6 0 -1.769717 1.139110 0.339312 14 1 0 -1.904414 -0.152559 -1.275715 15 1 0 -2.328758 1.929247 -0.125103 16 1 0 -1.406667 1.331690 1.331608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074031 1.824645 0.000000 4 C 1.315806 2.091759 2.091376 0.000000 5 C 2.503935 3.485033 2.761638 1.507806 0.000000 6 H 2.072405 2.416173 3.041197 1.076892 2.197508 7 H 3.282584 4.170660 3.648629 2.134042 1.085487 8 H 2.665057 3.730605 2.498988 2.142496 1.084240 9 C 3.432177 4.326958 3.641317 2.526107 1.559190 10 H 4.396826 5.340627 4.512305 3.441574 2.168687 11 H 3.698875 4.408202 4.160989 2.676579 2.172192 12 C 3.497078 4.338297 3.398409 3.120019 2.526107 13 C 3.604722 4.180500 3.595033 3.497075 3.432175 14 H 4.005910 4.921470 3.629440 3.776506 2.970192 15 H 4.180500 4.665643 3.971729 4.338295 4.326957 16 H 3.595031 3.971726 3.874663 3.398405 3.641314 6 7 8 9 10 6 H 0.000000 7 H 2.448814 0.000000 8 H 3.061322 1.752212 0.000000 9 C 2.970190 2.168687 2.172192 0.000000 10 H 3.849891 2.397543 2.564638 1.085487 0.000000 11 H 2.725404 2.564638 3.054712 1.084240 1.752212 12 C 3.776504 3.441574 2.676579 1.507806 2.134042 13 C 4.005906 4.396825 3.698873 2.503935 3.282585 14 H 4.584331 3.849892 2.725406 2.197508 2.448813 15 H 4.921466 5.340626 4.408200 3.485033 4.170661 16 H 3.629434 4.512303 4.160986 2.761638 3.648630 11 12 13 14 15 11 H 0.000000 12 C 2.142496 0.000000 13 C 2.665057 1.315806 0.000000 14 H 3.061322 1.076892 2.072405 0.000000 15 H 3.730605 2.091759 1.073557 2.416173 0.000000 16 H 2.498989 2.091376 1.074031 3.041197 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): 5.0097373 2.6927520 1.9816640 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 221.9628731336 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.690307075 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.58D-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= 1.20D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.001181814 -0.000479782 -0.000142977 2 1 0.000113114 -0.000063952 -0.000008824 3 1 0.000184533 -0.000067301 0.000040956 4 6 0.000244316 0.000238938 -0.000104537 5 6 -0.000046914 0.000261367 -0.000129861 6 1 -0.000052286 0.000040836 -0.000048173 7 1 -0.000016247 0.000030170 -0.000035075 8 1 -0.000014318 0.000039132 0.000009583 9 6 0.000047108 0.000261338 0.000129866 10 1 0.000016269 0.000030158 0.000035076 11 1 0.000014347 0.000039123 -0.000009583 12 6 -0.000244133 0.000239134 0.000104536 13 6 -0.001182174 -0.000478926 0.000142973 14 1 0.000052321 0.000040801 0.000048177 15 1 -0.000113162 -0.000063869 0.000008823 16 1 -0.000184588 -0.000067169 -0.000040962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182174 RMS 0.000283623 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 = 0.049312212 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42686 # 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 1.797542 1.131092 -0.344746 2 1 0 2.361464 1.916764 0.121271 3 1 0 1.450661 1.321191 -1.343401 4 6 0 1.539113 -0.000236 0.275396 5 6 0 0.720266 -1.129593 -0.296772 6 1 0 1.893022 -0.149894 1.281482 7 1 0 1.194729 -2.077974 -0.064586 8 1 0 0.662057 -1.045542 -1.376208 9 6 0 -0.721094 -1.129069 0.296761 10 1 0 -1.196250 -2.077100 0.064566 11 1 0 -0.662822 -1.045071 1.376198 12 6 0 -1.539113 0.000893 -0.275396 13 6 0 -1.796712 1.132405 0.344757 14 1 0 -1.893133 -0.148497 -1.281482 15 1 0 -2.360059 1.918494 -0.121253 16 1 0 -1.449691 1.322241 1.343413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074140 1.824701 0.000000 4 C 1.315776 2.091627 2.091530 0.000000 5 C 2.504700 3.485482 2.763196 1.507758 0.000000 6 H 2.072356 2.415906 3.041346 1.076967 2.196827 7 H 3.277191 4.165783 3.640768 2.133351 1.085565 8 H 2.662889 3.729033 2.494875 2.142356 1.084267 9 C 3.444326 4.337056 3.662025 2.526510 1.558782 10 H 4.407133 5.348971 4.531765 3.440933 2.168264 11 H 3.708197 4.415157 4.178783 2.674315 2.172304 12 C 3.523553 4.363761 3.438397 3.127115 2.526510 13 C 3.659792 4.237404 3.664826 3.523551 3.444325 14 H 4.016952 4.933013 3.653051 3.771759 2.960078 15 H 4.237404 4.727748 4.046233 4.363759 4.337055 16 H 3.664824 4.046231 3.953607 3.438394 3.662023 6 7 8 9 10 6 H 0.000000 7 H 2.452958 0.000000 8 H 3.062805 1.752143 0.000000 9 C 2.960077 2.168264 2.172304 0.000000 10 H 3.839089 2.394464 2.567731 1.085565 0.000000 11 H 2.709733 2.567731 3.054675 1.084267 1.752143 12 C 3.771757 3.440933 2.674315 1.507758 2.133351 13 C 4.016949 4.407132 3.708196 2.504700 3.277191 14 H 4.572063 3.839089 2.709734 2.196827 2.452958 15 H 4.933010 5.348970 4.415156 3.485482 4.165784 16 H 3.653046 4.531763 4.178781 2.763196 3.640769 11 12 13 14 15 11 H 0.000000 12 C 2.142356 0.000000 13 C 2.662889 1.315776 0.000000 14 H 3.062805 1.076967 2.072356 0.000000 15 H 3.729033 2.091627 1.073527 2.415906 0.000000 16 H 2.494875 2.091530 1.074140 3.041346 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): 5.0465236 2.6476110 1.9649423 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 221.6426515711 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.690488142 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000944424 -0.000480339 -0.000158321 2 1 0.000091782 -0.000047845 -0.000011048 3 1 0.000165587 -0.000082282 0.000064034 4 6 0.000186311 0.000300136 -0.000089967 5 6 -0.000021997 0.000205024 -0.000060351 6 1 -0.000058823 0.000059904 -0.000069131 7 1 -0.000008565 0.000020470 -0.000015844 8 1 -0.000005745 0.000024453 0.000005120 9 6 0.000022150 0.000205012 0.000060355 10 1 0.000008579 0.000020464 0.000015844 11 1 0.000005763 0.000024450 -0.000005120 12 6 -0.000186086 0.000300287 0.000089968 13 6 -0.000944781 -0.000479657 0.000158316 14 1 0.000058871 0.000059863 0.000069137 15 1 -0.000091818 -0.000047777 0.000011047 16 1 -0.000165652 -0.000082163 -0.000064041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944781 RMS 0.000240585 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 = 0.070592752 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74090 # 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 1.823973 1.123776 -0.351608 2 1 0 2.390874 1.906782 0.115217 3 1 0 1.494938 1.308249 -1.357455 4 6 0 1.541588 0.002209 0.275730 5 6 0 0.719766 -1.124427 -0.297419 6 1 0 1.878747 -0.141875 1.288447 7 1 0 1.193504 -2.073777 -0.067312 8 1 0 0.661136 -1.038489 -1.376721 9 6 0 -0.720590 -1.123903 0.297409 10 1 0 -1.195022 -2.072904 0.067292 11 1 0 -0.661896 -1.038018 1.376712 12 6 0 -1.541586 0.003340 -0.275729 13 6 0 -1.823149 1.125108 0.351618 14 1 0 -1.878852 -0.140488 -1.288447 15 1 0 -2.389477 1.908533 -0.115199 16 1 0 -1.493978 1.309332 1.357467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074255 1.824748 0.000000 4 C 1.315753 2.091519 2.091701 0.000000 5 C 2.505320 3.485843 2.764504 1.507713 0.000000 6 H 2.072354 2.415727 3.041540 1.077048 2.196274 7 H 3.271493 4.160753 3.632277 2.132735 1.085653 8 H 2.660534 3.727264 2.490538 2.142158 1.084304 9 C 3.456600 4.347350 3.682731 2.527062 1.558347 10 H 4.416851 5.357130 4.549504 3.440722 2.167726 11 H 3.720213 4.425226 4.199116 2.673869 2.172366 12 C 3.547975 4.386362 3.477557 3.132103 2.527062 13 C 3.714300 4.292422 3.736867 3.547973 3.456599 14 H 4.023301 4.938841 3.672338 3.763831 2.950100 15 H 4.292422 4.785901 4.122162 4.386361 4.347349 16 H 3.736866 4.122160 4.037874 3.477554 3.682729 6 7 8 9 10 6 H 0.000000 7 H 2.457618 0.000000 8 H 3.064248 1.752082 0.000000 9 C 2.950099 2.167726 2.172366 0.000000 10 H 3.829901 2.392315 2.569146 1.085653 0.000000 11 H 2.695502 2.569146 3.054801 1.084304 1.752082 12 C 3.763830 3.440722 2.673869 1.507713 2.132735 13 C 4.023298 4.416850 3.720212 2.505320 3.271493 14 H 4.556308 3.829902 2.695503 2.196274 2.457618 15 H 4.938839 5.357130 4.425225 3.485843 4.160753 16 H 3.672334 4.549503 4.199114 2.764504 3.632278 11 12 13 14 15 11 H 0.000000 12 C 2.142158 0.000000 13 C 2.660534 1.315753 0.000000 14 H 3.064248 1.077048 2.072354 0.000000 15 H 3.727264 2.091519 1.073499 2.415727 0.000000 16 H 2.490538 2.091701 1.074255 3.041540 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): 5.0835613 2.6048734 1.9491635 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 221.3417032110 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.690640018 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 3.55D-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= 1.02D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000747498 -0.000484753 -0.000166378 2 1 0.000075027 -0.000033544 -0.000013072 3 1 0.000152829 -0.000097422 0.000097840 4 6 0.000145101 0.000354483 -0.000080241 5 6 -0.000004245 0.000156654 -0.000009231 6 1 -0.000066875 0.000077918 -0.000100303 7 1 -0.000003170 0.000013272 -0.000001720 8 1 0.000000548 0.000013006 0.000003077 9 6 0.000004361 0.000156654 0.000009234 10 1 0.000003180 0.000013270 0.000001720 11 1 -0.000000538 0.000013007 -0.000003077 12 6 -0.000144839 0.000354602 0.000080244 13 6 -0.000747856 -0.000484215 0.000166373 14 1 0.000066935 0.000077871 0.000100310 15 1 -0.000075052 -0.000033489 0.000013072 16 1 -0.000152904 -0.000097313 -0.000097847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747856 RMS 0.000211103 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 = 0.103562619 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05491 # 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 1.849518 1.115947 -0.359740 2 1 0 2.417992 1.897767 0.107101 3 1 0 1.540043 1.291871 -1.373423 4 6 0 1.542801 0.005824 0.276431 5 6 0 0.719769 -1.119837 -0.296800 6 1 0 1.861444 -0.129823 1.296372 7 1 0 1.193004 -2.069416 -0.066137 8 1 0 0.662481 -1.034140 -1.376243 9 6 0 -0.720589 -1.119312 0.296789 10 1 0 -1.194519 -2.068543 0.066117 11 1 0 -0.663238 -1.033668 1.376233 12 6 0 -1.542796 0.006956 -0.276431 13 6 0 -1.848699 1.117298 0.359750 14 1 0 -1.861540 -0.128448 -1.296373 15 1 0 -2.416602 1.899538 -0.107083 16 1 0 -1.539096 1.292986 1.373434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074373 1.824789 0.000000 4 C 1.315737 2.091431 2.091875 0.000000 5 C 2.505798 3.486120 2.765556 1.507676 0.000000 6 H 2.072388 2.415623 3.041762 1.077132 2.195847 7 H 3.265541 4.155617 3.623215 2.132213 1.085752 8 H 2.658046 3.725347 2.486051 2.141920 1.084354 9 C 3.468842 4.357688 3.703224 2.527703 1.557877 10 H 4.425889 5.365029 4.565357 3.440952 2.167084 11 H 3.734754 4.438242 4.221752 2.675204 2.172366 12 C 3.569958 4.405691 3.515437 3.134736 2.527703 13 C 3.767556 4.344839 3.810242 3.569957 3.468842 14 H 4.024643 4.938591 3.687006 3.752503 2.940264 15 H 4.344839 4.839336 4.198561 4.405690 4.357688 16 H 3.810241 4.198560 4.126296 3.515435 3.703223 6 7 8 9 10 6 H 0.000000 7 H 2.462776 0.000000 8 H 3.065644 1.752036 0.000000 9 C 2.940264 2.167084 2.172366 0.000000 10 H 3.822443 2.391183 2.568821 1.085752 0.000000 11 H 2.682785 2.568821 3.055104 1.084354 1.752036 12 C 3.752502 3.440952 2.675204 1.507676 2.132213 13 C 4.024641 4.425889 3.734754 2.505798 3.265541 14 H 4.536842 3.822444 2.682786 2.195847 2.462776 15 H 4.938590 5.365029 4.438241 3.486120 4.155617 16 H 3.687003 4.565357 4.221751 2.765556 3.623215 11 12 13 14 15 11 H 0.000000 12 C 2.141920 0.000000 13 C 2.658046 1.315737 0.000000 14 H 3.065644 1.077132 2.072388 0.000000 15 H 3.725347 2.091431 1.073474 2.415623 0.000000 16 H 2.486051 2.091875 1.074373 3.041762 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): 5.1203806 2.5650403 1.9345268 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 221.0645371801 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770307 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.54D-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= 9.36D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000590874 -0.000488645 -0.000168494 2 1 0.000061732 -0.000022379 -0.000015887 3 1 0.000144637 -0.000110916 0.000139232 4 6 0.000119833 0.000397011 -0.000074190 5 6 0.000007749 0.000116505 0.000025244 6 1 -0.000075080 0.000093165 -0.000138975 7 1 -0.000000955 0.000010146 0.000007377 8 1 0.000005223 0.000004797 0.000005074 9 6 -0.000007663 0.000116514 -0.000025242 10 1 0.000000962 0.000010145 -0.000007377 11 1 -0.000005219 0.000004801 -0.000005074 12 6 -0.000119541 0.000397109 0.000074194 13 6 -0.000591233 -0.000488221 0.000168489 14 1 0.000075151 0.000093111 0.000138981 15 1 -0.000061748 -0.000022334 0.000015887 16 1 -0.000144721 -0.000110811 -0.000139239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591233 RMS 0.000193552 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 = 0.146707326 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36894 # 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 1.873995 1.107709 -0.368839 2 1 0 2.442739 1.889729 0.097289 3 1 0 1.585491 1.272422 -1.390676 4 6 0 1.542809 0.010505 0.277370 5 6 0 0.720205 -1.115829 -0.295077 6 1 0 1.841464 -0.114095 1.304823 7 1 0 1.193183 -2.064942 -0.061470 8 1 0 0.665786 -1.032334 -1.374901 9 6 0 -0.721022 -1.115305 0.295066 10 1 0 -1.194695 -2.064068 0.061451 11 1 0 -0.666542 -1.031859 1.374892 12 6 0 -1.542802 0.011637 -0.277370 13 6 0 -1.873183 1.109077 0.368849 14 1 0 -1.841547 -0.112735 -1.304824 15 1 0 -2.441355 1.891518 -0.097271 16 1 0 -1.584558 1.273570 1.390687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074484 1.824824 0.000000 4 C 1.315723 2.091360 2.092040 0.000000 5 C 2.506151 3.486324 2.766370 1.507648 0.000000 6 H 2.072440 2.415571 3.041984 1.077209 2.195535 7 H 3.259400 4.150424 3.613681 2.131790 1.085861 8 H 2.655506 3.723353 2.481533 2.141654 1.084414 9 C 3.480901 4.367921 3.723300 2.528378 1.557371 10 H 4.434205 5.372590 4.579331 3.441570 2.166359 11 H 3.751357 4.453715 4.246143 2.678117 2.172306 12 C 3.589462 4.421780 3.551794 3.135081 2.528378 13 C 3.819100 4.394354 3.883945 3.589461 3.480901 14 H 4.021294 4.932636 3.697380 3.737967 2.930591 15 H 4.394354 4.887968 4.274536 4.421779 4.367920 16 H 3.883945 4.274535 4.217249 3.551793 3.723300 6 7 8 9 10 6 H 0.000000 7 H 2.468366 0.000000 8 H 3.066970 1.752007 0.000000 9 C 2.930591 2.166359 2.172306 0.000000 10 H 3.816625 2.391040 2.566900 1.085861 0.000000 11 H 2.671571 2.566900 3.055562 1.084414 1.752007 12 C 3.737967 3.441570 2.678117 1.507648 2.131790 13 C 4.021293 4.434205 3.751356 2.506151 3.259401 14 H 4.513849 3.816626 2.671572 2.195535 2.468365 15 H 4.932635 5.372590 4.453715 3.486324 4.150424 16 H 3.697378 4.579330 4.246142 2.766370 3.613681 11 12 13 14 15 11 H 0.000000 12 C 2.141654 0.000000 13 C 2.655506 1.315723 0.000000 14 H 3.066970 1.077209 2.072440 0.000000 15 H 3.723353 2.091360 1.073453 2.415571 0.000000 16 H 2.481533 2.092040 1.074484 3.041984 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): 5.1568310 2.5282533 1.9210635 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 220.8128332090 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.690885140 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-04 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 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 0.000471446 -0.000488549 -0.000166033 2 1 0.000050986 -0.000014936 -0.000019621 3 1 0.000138537 -0.000120804 0.000181822 4 6 0.000106852 0.000424885 -0.000070851 5 6 0.000015583 0.000084620 0.000046192 6 1 -0.000081563 0.000104017 -0.000179204 7 1 -0.000001629 0.000011054 0.000012227 8 1 0.000008736 -0.000000548 0.000010702 9 6 -0.000015520 0.000084633 -0.000046191 10 1 0.000001637 0.000011053 -0.000012227 11 1 -0.000008736 -0.000000541 -0.000010702 12 6 -0.000106541 0.000424970 0.000070856 13 6 -0.000471804 -0.000488210 0.000166028 14 1 0.000081641 0.000103958 0.000179210 15 1 -0.000050998 -0.000014899 0.000019621 16 1 -0.000138628 -0.000120703 -0.000181829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488549 RMS 0.000184292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193874224 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68306 # 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 1.897426 1.099147 -0.378550 2 1 0 2.465370 1.882523 0.086238 3 1 0 1.630932 1.250447 -1.408509 4 6 0 1.541803 0.016068 0.278386 5 6 0 0.720969 -1.112324 -0.292499 6 1 0 1.819365 -0.095319 1.313312 7 1 0 1.193907 -2.060372 -0.054011 8 1 0 0.670598 -1.032652 -1.372874 9 6 0 -0.721783 -1.111799 0.292489 10 1 0 -1.195416 -2.059498 0.053992 11 1 0 -0.671354 -1.032174 1.372864 12 6 0 -1.541791 0.017199 -0.278385 13 6 0 -1.896621 1.100533 0.378560 14 1 0 -1.819435 -0.093974 -1.313312 15 1 0 -2.463990 1.884328 -0.086220 16 1 0 -1.630015 1.251628 1.408520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074582 1.824849 0.000000 4 C 1.315710 2.091303 2.092187 0.000000 5 C 2.506404 3.486472 2.766983 1.507629 0.000000 6 H 2.072495 2.415551 3.042186 1.077274 2.195314 7 H 3.253125 4.145202 3.603772 2.131460 1.085975 8 H 2.652990 3.721351 2.477105 2.141371 1.084479 9 C 3.492683 4.377950 3.742842 2.529052 1.556838 10 H 4.441824 5.379769 4.591609 3.442483 2.165577 11 H 3.769431 4.471006 4.271641 2.682304 2.172193 12 C 3.606779 4.435055 3.586676 3.133455 2.529052 13 C 3.868851 4.441162 3.957236 3.606779 3.492683 14 H 4.014022 4.921872 3.704262 3.720689 2.921086 15 H 4.441162 4.932376 4.349556 4.435055 4.377950 16 H 3.957236 4.349556 4.309226 3.586675 3.742841 6 7 8 9 10 6 H 0.000000 7 H 2.474308 0.000000 8 H 3.068200 1.751987 0.000000 9 C 2.921086 2.165577 2.172193 0.000000 10 H 3.812189 2.391763 2.563663 1.085975 0.000000 11 H 2.661752 2.563663 3.056128 1.084479 1.751987 12 C 3.720689 3.442483 2.682305 1.507629 2.131460 13 C 4.014021 4.441824 3.769431 2.506404 3.253125 14 H 4.487763 3.812189 2.661752 2.195314 2.474308 15 H 4.921872 5.379769 4.471006 3.486472 4.145202 16 H 3.704261 4.591609 4.271640 2.766983 3.603772 11 12 13 14 15 11 H 0.000000 12 C 2.141371 0.000000 13 C 2.652990 1.315710 0.000000 14 H 3.068200 1.077274 2.072495 0.000000 15 H 3.721351 2.091303 1.073436 2.415551 0.000000 16 H 2.477105 2.092187 1.074582 3.042186 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): 5.1931427 2.4942643 1.9086347 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 220.5850663680 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.690988878 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-04 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.34D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382895 -0.000483940 -0.000159932 2 1 0.000042367 -0.000010724 -0.000023618 3 1 0.000132405 -0.000126193 0.000219877 4 6 0.000101893 0.000439306 -0.000069809 5 6 0.000020510 0.000060605 0.000057390 6 1 -0.000084950 0.000109958 -0.000215464 7 1 -0.000003970 0.000014456 0.000014088 8 1 0.000011267 -0.000003689 0.000017962 9 6 -0.000020466 0.000060621 -0.000057389 10 1 0.000003980 0.000014453 -0.000014087 11 1 -0.000011269 -0.000003681 -0.000017962 12 6 -0.000101571 0.000439386 0.000069813 13 6 -0.000383249 -0.000483665 0.000159927 14 1 0.000085031 0.000109895 0.000215469 15 1 -0.000042375 -0.000010693 0.000023618 16 1 -0.000132499 -0.000126095 -0.000219882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483940 RMS 0.000179457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238438953 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99727 # 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 1.919976 1.090316 -0.388562 2 1 0 2.486318 1.875927 0.074367 3 1 0 1.676202 1.226479 -1.426318 4 6 0 1.540016 0.022320 0.279332 5 6 0 0.721953 -1.109196 -0.289321 6 1 0 1.795719 -0.074156 1.321414 7 1 0 1.195018 -2.055696 -0.044504 8 1 0 0.676459 -1.034589 -1.370339 9 6 0 -0.722765 -1.108670 0.289311 10 1 0 -1.196523 -2.054820 0.044485 11 1 0 -0.677216 -1.034106 1.370330 12 6 0 -1.539999 0.023450 -0.279332 13 6 0 -1.919177 1.091718 0.388573 14 1 0 -1.795773 -0.072829 -1.321415 15 1 0 -2.484944 1.877748 -0.074349 16 1 0 -1.675303 1.227693 1.426329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074664 1.824864 0.000000 4 C 1.315700 2.091258 2.092316 0.000000 5 C 2.506583 3.486576 2.767441 1.507621 0.000000 6 H 2.072548 2.415549 3.042362 1.077324 2.195165 7 H 3.246741 4.139957 3.593552 2.131207 1.086088 8 H 2.650555 3.719392 2.472862 2.141076 1.084544 9 C 3.504159 4.387737 3.761827 2.529707 1.556287 10 H 4.448818 5.386556 4.602470 3.443590 2.164760 11 H 3.788440 4.489517 4.297681 2.687458 2.172039 12 C 3.622370 4.446123 3.620332 3.130272 2.529707 13 C 3.917019 4.485766 4.029732 3.622369 3.504159 14 H 4.003737 4.907358 3.708614 3.701206 2.911738 15 H 4.485766 4.973486 4.423472 4.446122 4.387737 16 H 4.029731 4.423472 4.401157 3.620332 3.761827 6 7 8 9 10 6 H 0.000000 7 H 2.480539 0.000000 8 H 3.069318 1.751971 0.000000 9 C 2.911738 2.164759 2.172039 0.000000 10 H 3.808817 2.393196 2.559426 1.086088 0.000000 11 H 2.653169 2.559426 3.056747 1.084544 1.751971 12 C 3.701206 3.443590 2.687458 1.507621 2.131207 13 C 4.003736 4.448818 3.788440 2.506583 3.246741 14 H 4.459075 3.808817 2.653169 2.195165 2.480539 15 H 4.907357 5.386556 4.489517 3.486576 4.139957 16 H 3.708613 4.602470 4.297681 2.767441 3.593552 11 12 13 14 15 11 H 0.000000 12 C 2.141076 0.000000 13 C 2.650555 1.315700 0.000000 14 H 3.069318 1.077324 2.072548 0.000000 15 H 3.719392 2.091258 1.073421 2.415549 0.000000 16 H 2.472862 2.092316 1.074664 3.042362 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): 5.2297896 2.4626038 1.8970111 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 220.3777115489 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691084325 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-02 3.50D-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= 7.38D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317255 -0.000476293 -0.000150861 2 1 0.000035649 -0.000008706 -0.000027148 3 1 0.000125158 -0.000127434 0.000250891 4 6 0.000101744 0.000443985 -0.000070838 5 6 0.000023379 0.000043370 0.000062241 6 1 -0.000084925 0.000111603 -0.000245211 7 1 -0.000006740 0.000018602 0.000014161 8 1 0.000012899 -0.000005320 0.000024908 9 6 -0.000023348 0.000043388 -0.000062241 10 1 0.000006754 0.000018597 -0.000014161 11 1 -0.000012903 -0.000005311 -0.000024908 12 6 -0.000101419 0.000444063 0.000070842 13 6 -0.000317604 -0.000476064 0.000150857 14 1 0.000085008 0.000111539 0.000245215 15 1 -0.000035655 -0.000008680 0.000027148 16 1 -0.000125253 -0.000127341 -0.000250895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476293 RMS 0.000176447 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 = 0.277089896 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31154 # 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 1.941850 1.081241 -0.398647 2 1 0 2.506036 1.869724 0.061995 3 1 0 1.721261 1.200944 -1.443663 4 6 0 1.537666 0.029101 0.280096 5 6 0 0.723072 -1.106319 -0.285754 6 1 0 1.770999 -0.051162 1.328817 7 1 0 1.196377 -2.050891 -0.033579 8 1 0 0.682992 -1.037693 -1.367445 9 6 0 -0.723882 -1.105792 0.285743 10 1 0 -1.197879 -2.050015 0.033560 11 1 0 -0.683752 -1.037205 1.367435 12 6 0 -1.537645 0.030229 -0.280096 13 6 0 -1.941058 1.082659 0.398657 14 1 0 -1.771036 -0.049852 -1.328817 15 1 0 -2.504666 1.871559 -0.061977 16 1 0 -1.720381 1.202190 1.443675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074732 1.824869 0.000000 4 C 1.315696 2.091221 2.092432 0.000000 5 C 2.506708 3.486649 2.767778 1.507623 0.000000 6 H 2.072597 2.415558 3.042513 1.077358 2.195073 7 H 3.240256 4.134679 3.583053 2.131018 1.086199 8 H 2.648240 3.717507 2.468867 2.140773 1.084606 9 C 3.515342 4.397287 3.780291 2.530339 1.555726 10 H 4.455274 5.392972 4.612190 3.444809 2.163926 11 H 3.807971 4.508787 4.323849 2.693328 2.171857 12 C 3.636697 4.455572 3.653071 3.125917 2.530339 13 C 3.963921 4.528737 4.101306 3.636697 3.515342 14 H 3.991255 4.890039 3.711310 3.679993 2.902530 15 H 4.528737 5.012236 4.496359 4.455572 4.397286 16 H 4.101306 4.496359 4.492396 3.653071 3.780291 6 7 8 9 10 6 H 0.000000 7 H 2.487013 0.000000 8 H 3.070314 1.751951 0.000000 9 C 2.902530 2.163926 2.171857 0.000000 10 H 3.806224 2.395197 2.554464 1.086199 0.000000 11 H 2.645671 2.554464 3.057377 1.084606 1.751951 12 C 3.679993 3.444809 2.693328 1.507623 2.131018 13 C 3.991254 4.455274 3.807971 2.506708 3.240256 14 H 4.428209 3.806224 2.645671 2.195073 2.487013 15 H 4.890039 5.392972 4.508787 3.486649 4.134679 16 H 3.711309 4.612190 4.323849 2.767778 3.583054 11 12 13 14 15 11 H 0.000000 12 C 2.140773 0.000000 13 C 2.648240 1.315696 0.000000 14 H 3.070314 1.077358 2.072597 0.000000 15 H 3.717507 2.091221 1.073407 2.415558 0.000000 16 H 2.468867 2.092432 1.074732 3.042513 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): 5.2673066 2.4327748 1.8859570 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 220.1867907692 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691173132 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266886 -0.000467113 -0.000139365 2 1 0.000030519 -0.000007933 -0.000029838 3 1 0.000116546 -0.000125445 0.000275087 4 6 0.000104516 0.000442556 -0.000073585 5 6 0.000024775 0.000031343 0.000063183 6 1 -0.000081931 0.000109993 -0.000268519 7 1 -0.000009234 0.000022415 0.000013271 8 1 0.000013756 -0.000005986 0.000030560 9 6 -0.000024752 0.000031362 -0.000063183 10 1 0.000009251 0.000022409 -0.000013271 11 1 -0.000013761 -0.000005975 -0.000030560 12 6 -0.000104192 0.000442634 0.000073590 13 6 -0.000267228 -0.000466921 0.000139360 14 1 0.000082012 0.000109931 0.000268522 15 1 -0.000030525 -0.000007911 0.000029838 16 1 -0.000116638 -0.000125358 -0.000275091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467113 RMS 0.000173967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309890694 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62583 # 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 1.963235 1.071931 -0.408648 2 1 0 2.524901 1.863734 0.049340 3 1 0 1.766119 1.174146 -1.460249 4 6 0 1.534926 0.036290 0.280599 5 6 0 0.724262 -1.103591 -0.281951 6 1 0 1.745562 -0.026747 1.335307 7 1 0 1.197882 -2.045936 -0.021705 8 1 0 0.689925 -1.041614 -1.364299 9 6 0 -0.725070 -1.103063 0.281941 10 1 0 -1.199380 -2.045058 0.021686 11 1 0 -0.690687 -1.041121 1.364289 12 6 0 -1.534899 0.037417 -0.280599 13 6 0 -1.962449 1.073365 0.408658 14 1 0 -1.745581 -0.025457 -1.335307 15 1 0 -2.523535 1.865582 -0.049322 16 1 0 -1.765258 1.175426 1.460260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074787 1.824867 0.000000 4 C 1.315699 2.091191 2.092539 0.000000 5 C 2.506791 3.486699 2.768021 1.507636 0.000000 6 H 2.072645 2.415574 3.042647 1.077381 2.195032 7 H 3.233665 4.129351 3.572287 2.130881 1.086305 8 H 2.646065 3.715717 2.465156 2.140465 1.084664 9 C 3.526258 4.406619 3.798280 2.530950 1.555165 10 H 4.461272 5.399045 4.620995 3.446081 2.163089 11 H 3.827741 4.528496 4.349865 2.699732 2.171656 12 C 3.650145 4.463885 3.685166 3.120701 2.530950 13 C 4.009861 4.570569 4.171953 3.650145 3.526258 14 H 3.977219 4.870657 3.713043 3.657416 2.893451 15 H 4.570569 5.049401 4.568362 4.463885 4.406619 16 H 4.171953 4.568362 4.582576 3.685166 3.798279 6 7 8 9 10 6 H 0.000000 7 H 2.493704 0.000000 8 H 3.071187 1.751925 0.000000 9 C 2.893450 2.163089 2.171656 0.000000 10 H 3.804190 2.397655 2.548986 1.086305 0.000000 11 H 2.639148 2.548986 3.057987 1.084664 1.751925 12 C 3.657416 3.446081 2.699732 1.507636 2.130881 13 C 3.977219 4.461272 3.827741 2.506791 3.233665 14 H 4.395481 3.804190 2.639148 2.195032 2.493704 15 H 4.870657 5.399045 4.528496 3.486699 4.129351 16 H 3.713043 4.620995 4.349865 2.768021 3.572287 11 12 13 14 15 11 H 0.000000 12 C 2.140465 0.000000 13 C 2.646065 1.315699 0.000000 14 H 3.071187 1.077381 2.072645 0.000000 15 H 3.715717 2.091191 1.073393 2.415574 0.000000 16 H 2.465156 2.092539 1.074787 3.042647 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): 5.3061753 2.4043600 1.8752763 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 220.0088238104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256150 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225547 -0.000457046 -0.000125819 2 1 0.000026563 -0.000007782 -0.000031636 3 1 0.000106655 -0.000121088 0.000293828 4 6 0.000109247 0.000437346 -0.000077557 5 6 0.000025110 0.000022927 0.000061672 6 1 -0.000076619 0.000106034 -0.000286589 7 1 -0.000011227 0.000025497 0.000011858 8 1 0.000013994 -0.000006040 0.000034752 9 6 -0.000025094 0.000022946 -0.000061672 10 1 0.000011246 0.000025489 -0.000011858 11 1 -0.000013998 -0.000006029 -0.000034752 12 6 -0.000108927 0.000437427 0.000077561 13 6 -0.000225882 -0.000456883 0.000125815 14 1 0.000076697 0.000105975 0.000286591 15 1 -0.000026569 -0.000007763 0.000031636 16 1 -0.000106744 -0.000121008 -0.000293831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457046 RMS 0.000171455 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 = 0.338649051 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94014 # 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 1.984274 1.062389 -0.418466 2 1 0 2.543197 1.857822 0.036545 3 1 0 1.810792 1.146298 -1.475883 4 6 0 1.531923 0.043804 0.280787 5 6 0 0.725482 -1.100934 -0.278021 6 1 0 1.719666 -0.001206 1.340741 7 1 0 1.199461 -2.040810 -0.009215 8 1 0 0.697066 -1.046099 -1.360979 9 6 0 -0.726288 -1.100405 0.278010 10 1 0 -1.200955 -2.039931 0.009196 11 1 0 -0.697832 -1.045601 1.360969 12 6 0 -1.531891 0.044929 -0.280786 13 6 0 -1.983495 1.063838 0.418476 14 1 0 -1.719666 0.000066 -1.340741 15 1 0 -2.541836 1.859684 -0.036528 16 1 0 -1.809952 1.147610 1.475894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074833 1.824862 0.000000 4 C 1.315709 2.091169 2.092642 0.000000 5 C 2.506840 3.486729 2.768181 1.507661 0.000000 6 H 2.072694 2.415598 3.042769 1.077393 2.195039 7 H 3.226958 4.123961 3.561250 2.130786 1.086406 8 H 2.644041 3.714032 2.461746 2.140157 1.084718 9 C 3.536934 4.415761 3.815835 2.531549 1.554608 10 H 4.466874 5.404803 4.629053 3.447367 2.162259 11 H 3.847558 4.548432 4.375540 2.706549 2.171445 12 C 3.663004 4.471423 3.716827 3.114856 2.531549 13 C 4.055079 4.611640 4.241699 3.663004 3.536934 14 H 3.962107 4.849761 3.714330 3.633745 2.884497 15 H 4.611640 5.085559 4.639616 4.471423 4.415761 16 H 4.241699 4.639616 4.671485 3.716827 3.815835 6 7 8 9 10 6 H 0.000000 7 H 2.500595 0.000000 8 H 3.071938 1.751889 0.000000 9 C 2.884497 2.162259 2.171445 0.000000 10 H 3.802557 2.400486 2.543141 1.086406 0.000000 11 H 2.633528 2.543141 3.058553 1.084718 1.751889 12 C 3.633745 3.447367 2.706549 1.507661 2.130786 13 C 3.962107 4.466874 3.847558 2.506840 3.226958 14 H 4.361118 3.802557 2.633528 2.195039 2.500595 15 H 4.849761 5.404803 4.548432 3.486729 4.123961 16 H 3.714330 4.629053 4.375540 2.768181 3.561250 11 12 13 14 15 11 H 0.000000 12 C 2.140157 0.000000 13 C 2.644041 1.315709 0.000000 14 H 3.071938 1.077393 2.072694 0.000000 15 H 3.714032 2.091169 1.073380 2.415598 0.000000 16 H 2.461746 2.092642 1.074833 3.042769 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): 5.3467904 2.3770464 1.8648218 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 219.8410962521 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691333636 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.97D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000188550 -0.000445952 -0.000110381 2 1 0.000023367 -0.000007898 -0.000032619 3 1 0.000095598 -0.000114941 0.000308522 4 6 0.000115519 0.000429414 -0.000082224 5 6 0.000024652 0.000016804 0.000058442 6 1 -0.000069527 0.000100315 -0.000300691 7 1 -0.000012733 0.000027806 0.000010112 8 1 0.000013745 -0.000005686 0.000037670 9 6 -0.000024640 0.000016823 -0.000058442 10 1 0.000012754 0.000027796 -0.000010112 11 1 -0.000013749 -0.000005675 -0.000037670 12 6 -0.000115205 0.000429499 0.000082229 13 6 -0.000188876 -0.000445816 0.000110376 14 1 0.000069601 0.000100261 0.000300692 15 1 -0.000023372 -0.000007881 0.000032619 16 1 -0.000095683 -0.000114868 -0.000308524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445952 RMS 0.000168649 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365899158 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25446 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005073 1.052614 -0.428034 2 1 0 2.561136 1.851891 0.023705 3 1 0 1.855291 1.117550 -1.490437 4 6 0 1.528755 0.051583 0.280624 5 6 0 0.726702 -1.098292 -0.274038 6 1 0 1.693507 0.025251 1.345024 7 1 0 1.201064 -2.035498 0.003658 8 1 0 0.704285 -1.050967 -1.357541 9 6 0 -0.727506 -1.097763 0.274028 10 1 0 -1.202554 -2.034618 -0.003677 11 1 0 -0.705054 -1.050464 1.357531 12 6 0 -1.528717 0.052705 -0.280623 13 6 0 -2.004302 1.054078 0.428044 14 1 0 -1.693489 0.026503 -1.345023 15 1 0 -2.559779 1.853766 -0.023687 16 1 0 -1.854472 1.118895 1.490447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074873 1.824855 0.000000 4 C 1.315727 2.091155 2.092742 0.000000 5 C 2.506859 3.486744 2.768266 1.507697 0.000000 6 H 2.072747 2.415632 3.042882 1.077397 2.195091 7 H 3.220127 4.118493 3.549936 2.130726 1.086503 8 H 2.642174 3.712455 2.458647 2.139848 1.084767 9 C 3.547393 4.424736 3.832987 2.532144 1.554059 10 H 4.472130 5.410274 4.636490 3.448639 2.161442 11 H 3.867294 4.568452 4.400747 2.713694 2.171228 12 C 3.675489 4.478458 3.748207 3.108558 2.532144 13 C 4.099751 4.652228 4.310575 3.675489 3.547393 14 H 3.946281 4.827762 3.715557 3.609185 2.875673 15 H 4.652228 5.121135 4.710225 4.478458 4.424736 16 H 4.310575 4.710224 4.758993 3.748207 3.832987 6 7 8 9 10 6 H 0.000000 7 H 2.507677 0.000000 8 H 3.072566 1.751842 0.000000 9 C 2.875673 2.161442 2.171228 0.000000 10 H 3.801213 2.403629 2.537035 1.086503 0.000000 11 H 2.628767 2.537035 3.059060 1.084767 1.751842 12 C 3.609184 3.448639 2.713694 1.507697 2.130726 13 C 3.946281 4.472130 3.867294 2.506859 3.220127 14 H 4.325286 3.801213 2.628767 2.195091 2.507677 15 H 4.827762 5.410274 4.568452 3.486744 4.118494 16 H 3.715557 4.636489 4.400746 2.768266 3.549936 11 12 13 14 15 11 H 0.000000 12 C 2.139848 0.000000 13 C 2.642174 1.315727 0.000000 14 H 3.072566 1.077397 2.072747 0.000000 15 H 3.712455 2.091155 1.073368 2.415632 0.000000 16 H 2.458647 2.092742 1.074873 3.042882 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): 5.3894715 2.3506052 1.8544856 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 219.6815393979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691405387 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000152474 -0.000433257 -0.000093008 2 1 0.000020583 -0.000008084 -0.000032865 3 1 0.000083409 -0.000107304 0.000320184 4 6 0.000123205 0.000418995 -0.000087104 5 6 0.000023552 0.000012009 0.000053780 6 1 -0.000060998 0.000093146 -0.000311725 7 1 -0.000013833 0.000029398 0.000008088 8 1 0.000013101 -0.000005027 0.000039546 9 6 -0.000023543 0.000012027 -0.000053780 10 1 0.000013854 0.000029388 -0.000008088 11 1 -0.000013104 -0.000005017 -0.000039546 12 6 -0.000122898 0.000419085 0.000087108 13 6 -0.000152791 -0.000433146 0.000093003 14 1 0.000061066 0.000093098 0.000311726 15 1 -0.000020589 -0.000008070 0.000032865 16 1 -0.000083488 -0.000107240 -0.000320185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433257 RMS 0.000165395 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 = 0.394357890 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56877 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025715 1.042606 -0.437304 2 1 0 2.578883 1.845864 0.010885 3 1 0 1.899615 1.088020 -1.503821 4 6 0 1.525500 0.059577 0.280085 5 6 0 0.727903 -1.095620 -0.270061 6 1 0 1.667250 0.052455 1.348088 7 1 0 1.202657 -2.029988 0.016732 8 1 0 0.711479 -1.056074 -1.354027 9 6 0 -0.728706 -1.095089 0.270051 10 1 0 -1.204143 -2.029107 -0.016751 11 1 0 -0.712252 -1.055565 1.354017 12 6 0 -1.525456 0.060697 -0.280085 13 6 0 -2.024951 1.044085 0.437314 14 1 0 -1.667211 0.053688 -1.348088 15 1 0 -2.577531 1.847752 -0.010868 16 1 0 -1.898818 1.089396 1.503831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074906 1.824848 0.000000 4 C 1.315753 2.091149 2.092840 0.000000 5 C 2.506849 3.486744 2.768276 1.507748 0.000000 6 H 2.072805 2.415679 3.042988 1.077392 2.195189 7 H 3.213162 4.112939 3.538334 2.130697 1.086594 8 H 2.640465 3.710988 2.455859 2.139540 1.084811 9 C 3.557657 4.433567 3.849761 2.532746 1.553522 10 H 4.477082 5.415482 4.643401 3.449879 2.160640 11 H 3.886852 4.588450 4.425387 2.721105 2.171010 12 C 3.687775 4.485208 3.779423 3.101956 2.532746 13 C 4.144014 4.692545 4.378602 3.687774 3.557657 14 H 3.930037 4.805000 3.717034 3.583907 2.866989 15 H 4.692545 5.156461 4.780266 4.485208 4.433567 16 H 4.378602 4.780266 4.845005 3.779423 3.849761 6 7 8 9 10 6 H 0.000000 7 H 2.514940 0.000000 8 H 3.073071 1.751783 0.000000 9 C 2.866988 2.160640 2.171010 0.000000 10 H 3.800076 2.407032 2.530752 1.086594 0.000000 11 H 2.624838 2.530752 3.059496 1.084811 1.751783 12 C 3.583907 3.449879 2.721105 1.507748 2.130697 13 C 3.930037 4.477082 3.886852 2.506849 3.213162 14 H 4.288123 3.800076 2.624838 2.195189 2.514940 15 H 4.805000 5.415482 4.588450 3.486744 4.112939 16 H 3.717034 4.643401 4.425387 2.768276 3.538334 11 12 13 14 15 11 H 0.000000 12 C 2.139540 0.000000 13 C 2.640465 1.315753 0.000000 14 H 3.073071 1.077392 2.072805 0.000000 15 H 3.710988 2.091149 1.073356 2.415679 0.000000 16 H 2.455859 2.092840 1.074906 3.042988 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): 5.4344929 2.3248608 1.8441845 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 219.5284808366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470814 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-04 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114811 -0.000418218 -0.000073533 2 1 0.000017951 -0.000008214 -0.000032394 3 1 0.000070051 -0.000098296 0.000329346 4 6 0.000132312 0.000405895 -0.000091776 5 6 0.000021878 0.000007870 0.000047737 6 1 -0.000051215 0.000084661 -0.000320129 7 1 -0.000014588 0.000030308 0.000005791 8 1 0.000012106 -0.000004116 0.000040526 9 6 -0.000021873 0.000007887 -0.000047737 10 1 0.000014610 0.000030297 -0.000005791 11 1 -0.000012109 -0.000004107 -0.000040526 12 6 -0.000132015 0.000405991 0.000091780 13 6 -0.000115117 -0.000418134 0.000073529 14 1 0.000051277 0.000084620 0.000320130 15 1 -0.000017957 -0.000008202 0.000032394 16 1 -0.000070124 -0.000098242 -0.000329347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418218 RMS 0.000161596 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 = 0.427157415 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88308 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046271 1.032365 -0.446238 2 1 0 2.596589 1.839670 -0.001854 3 1 0 1.943755 1.057813 -1.515970 4 6 0 1.522234 0.067746 0.279152 5 6 0 0.729068 -1.092875 -0.266140 6 1 0 1.641050 0.080254 1.349888 7 1 0 1.204210 -2.024273 0.029847 8 1 0 0.718562 -1.061294 -1.350481 9 6 0 -0.729868 -1.092343 0.266130 10 1 0 -1.205692 -2.023391 -0.029866 11 1 0 -0.719339 -1.060780 1.350471 12 6 0 -1.522184 0.068863 -0.279152 13 6 0 -2.045514 1.033859 0.446247 14 1 0 -1.640991 0.081468 -1.349887 15 1 0 -2.595241 1.841571 0.001872 16 1 0 -1.942980 1.059222 1.515980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074935 1.824839 0.000000 4 C 1.315787 2.091152 2.092935 0.000000 5 C 2.506811 3.486732 2.768212 1.507812 0.000000 6 H 2.072869 2.415741 3.043090 1.077380 2.195333 7 H 3.206051 4.107284 3.526434 2.130689 1.086679 8 H 2.638915 3.709632 2.453386 2.139235 1.084851 9 C 3.567744 4.442278 3.866176 2.533366 1.553000 10 H 4.481771 5.420458 4.649875 3.451076 2.159857 11 H 3.906151 4.608337 4.449381 2.728726 2.170793 12 C 3.700017 4.491875 3.810575 3.095188 2.533366 13 C 4.187987 4.732785 4.445800 3.700017 3.567744 14 H 3.913654 4.781794 3.719038 3.558083 2.858456 15 H 4.732785 5.191832 4.849805 4.491875 4.442278 16 H 4.445800 4.849805 4.929446 3.810575 3.866176 6 7 8 9 10 6 H 0.000000 7 H 2.522374 0.000000 8 H 3.073452 1.751710 0.000000 9 C 2.858456 2.159857 2.170793 0.000000 10 H 3.799076 2.410642 2.524363 1.086679 0.000000 11 H 2.621716 2.524363 3.059853 1.084851 1.751710 12 C 3.558083 3.451076 2.728726 1.507812 2.130689 13 C 3.913654 4.481771 3.906151 2.506811 3.206051 14 H 4.249774 3.799076 2.621716 2.195333 2.522374 15 H 4.781794 5.420458 4.608337 3.486732 4.107284 16 H 3.719038 4.649875 4.449381 2.768212 3.526434 11 12 13 14 15 11 H 0.000000 12 C 2.139235 0.000000 13 C 2.638915 1.315787 0.000000 14 H 3.073452 1.077380 2.072869 0.000000 15 H 3.709632 2.091152 1.073344 2.415741 0.000000 16 H 2.453386 2.092935 1.074935 3.043090 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): 5.4821167 2.2996601 1.8338462 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 219.3803911811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691529004 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 8.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 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 0.000073670 -0.000400077 -0.000051754 2 1 0.000015279 -0.000008182 -0.000031162 3 1 0.000055465 -0.000087949 0.000336084 4 6 0.000142862 0.000389758 -0.000095880 5 6 0.000019659 0.000003920 0.000040280 6 1 -0.000040274 0.000074919 -0.000325899 7 1 -0.000015018 0.000030504 0.000003226 8 1 0.000010779 -0.000002989 0.000040647 9 6 -0.000019657 0.000003935 -0.000040280 10 1 0.000015040 0.000030493 -0.000003225 11 1 -0.000010781 -0.000002981 -0.000040647 12 6 -0.000142577 0.000389862 0.000095884 13 6 -0.000073963 -0.000400024 0.000051750 14 1 0.000040328 0.000074887 0.000325899 15 1 -0.000015285 -0.000008171 0.000031162 16 1 -0.000055530 -0.000087905 -0.000336085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400077 RMS 0.000157206 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 = 0.468352187 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19740 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066815 1.021890 -0.454800 2 1 0 2.614412 1.833233 -0.014451 3 1 0 1.987696 1.027043 -1.526830 4 6 0 1.519039 0.076044 0.277809 5 6 0 0.730180 -1.090013 -0.262329 6 1 0 1.615084 0.108487 1.350389 7 1 0 1.205697 -2.018347 0.042833 8 1 0 0.725438 -1.066491 -1.346950 9 6 0 -0.730977 -1.089481 0.262318 10 1 0 -1.207175 -2.017463 -0.042852 11 1 0 -0.726219 -1.065972 1.346940 12 6 0 -1.518983 0.077158 -0.277809 13 6 0 -2.066067 1.023399 0.454809 14 1 0 -1.615004 0.109682 -1.350388 15 1 0 -2.613069 1.835146 0.014468 16 1 0 -1.986943 1.028484 1.526839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198782 4.101515 3.514223 2.130697 1.086758 8 H 2.637529 3.708392 2.451232 2.138932 1.084887 9 C 3.577679 4.450897 3.882256 2.534021 1.552493 10 H 4.486243 5.425236 4.656008 3.452221 2.159091 11 H 3.925108 4.628022 4.472650 2.736498 2.170581 12 C 3.712384 4.498678 3.841762 3.088412 2.534021 13 C 4.231797 4.773145 4.512194 3.712384 3.577679 14 H 3.897435 4.758499 3.721846 3.531910 2.850093 15 H 4.773145 5.227561 4.918909 4.498678 4.450897 16 H 4.512194 4.918909 5.012251 3.841761 3.882256 6 7 8 9 10 6 H 0.000000 7 H 2.529965 0.000000 8 H 3.073708 1.751621 0.000000 9 C 2.850093 2.159091 2.170581 0.000000 10 H 3.798148 2.414393 2.517938 1.086758 0.000000 11 H 2.619364 2.517938 3.060123 1.084887 1.751621 12 C 3.531909 3.452221 2.736498 1.507891 2.130697 13 C 3.897435 4.486243 3.925108 2.506746 3.198782 14 H 4.210424 3.798148 2.619364 2.195522 2.529965 15 H 4.758499 5.425236 4.628022 3.486709 4.101515 16 H 3.721845 4.656008 4.472650 2.768075 3.514223 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 C 2.637529 1.315827 0.000000 14 H 3.073708 1.077360 2.072938 0.000000 15 H 3.708392 2.091165 1.073334 2.415821 0.000000 16 H 2.451232 2.093027 1.074958 3.043185 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326244 2.2748480 1.8233973 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 219.2356555870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Chair_TS.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) = -231.691578778 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000027563 -0.000378128 -0.000027508 2 1 0.000012417 -0.000007871 -0.000029068 3 1 0.000039612 -0.000076286 0.000340038 4 6 0.000154757 0.000370236 -0.000099111 5 6 0.000016922 -0.000000199 0.000031422 6 1 -0.000028263 0.000063989 -0.000328613 7 1 -0.000015089 0.000029877 0.000000438 8 1 0.000009132 -0.000001697 0.000039833 9 6 -0.000016922 -0.000000186 -0.000031422 10 1 0.000015111 0.000029866 -0.000000437 11 1 -0.000009134 -0.000001690 -0.000039832 12 6 -0.000154486 0.000370349 0.000099114 13 6 -0.000027840 -0.000378108 0.000027505 14 1 0.000028310 0.000063965 0.000328613 15 1 -0.000012422 -0.000007862 0.000029068 16 1 -0.000039668 -0.000076254 -0.000340039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378128 RMS 0.000152256 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 = 0.524192993 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51171 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00464 0.62861 4 -0.00964 0.94286 5 -0.01550 1.25708 6 -0.02165 1.57129 7 -0.02766 1.88547 8 -0.03323 2.19960 9 -0.03821 2.51363 10 -0.04254 2.82754 11 -0.04628 3.14145 12 -0.04954 3.45548 13 -0.05239 3.76965 14 -0.05490 4.08389 15 -0.05712 4.39817 16 -0.05907 4.71247 17 -0.06079 5.02677 18 -0.06230 5.34108 19 -0.06363 5.65538 20 -0.06480 5.96968 21 -0.06583 6.28399 22 -0.06674 6.59830 23 -0.06753 6.91262 24 -0.06823 7.22695 25 -0.06883 7.54129 26 -0.06936 7.85562 27 -0.06980 8.16994 28 -0.07018 8.48425 29 -0.07050 8.79851 30 -0.07077 9.11272 31 -0.07098 9.42686 32 -0.07117 9.74090 33 -0.07132 10.05491 34 -0.07145 10.36894 35 -0.07156 10.68306 36 -0.07167 10.99727 37 -0.07176 11.31154 38 -0.07185 11.62583 39 -0.07193 11.94014 40 -0.07201 12.25446 41 -0.07208 12.56877 42 -0.07215 12.88308 43 -0.07221 13.19740 44 -0.07226 13.51171 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066815 1.021890 -0.454800 2 1 0 2.614412 1.833233 -0.014451 3 1 0 1.987696 1.027043 -1.526830 4 6 0 1.519039 0.076044 0.277809 5 6 0 0.730180 -1.090013 -0.262329 6 1 0 1.615084 0.108487 1.350389 7 1 0 1.205697 -2.018347 0.042833 8 1 0 0.725438 -1.066491 -1.346950 9 6 0 -0.730977 -1.089481 0.262318 10 1 0 -1.207175 -2.017463 -0.042852 11 1 0 -0.726219 -1.065972 1.346940 12 6 0 -1.518983 0.077158 -0.277809 13 6 0 -2.066067 1.023399 0.454809 14 1 0 -1.615004 0.109682 -1.350388 15 1 0 -2.613069 1.835146 0.014468 16 1 0 -1.986943 1.028484 1.526839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198782 4.101515 3.514223 2.130697 1.086758 8 H 2.637529 3.708392 2.451232 2.138932 1.084887 9 C 3.577679 4.450897 3.882256 2.534021 1.552493 10 H 4.486243 5.425236 4.656008 3.452221 2.159091 11 H 3.925108 4.628022 4.472650 2.736498 2.170581 12 C 3.712384 4.498678 3.841762 3.088412 2.534021 13 C 4.231797 4.773145 4.512194 3.712384 3.577679 14 H 3.897435 4.758499 3.721846 3.531910 2.850093 15 H 4.773145 5.227561 4.918909 4.498678 4.450897 16 H 4.512194 4.918909 5.012251 3.841761 3.882256 6 7 8 9 10 6 H 0.000000 7 H 2.529965 0.000000 8 H 3.073708 1.751621 0.000000 9 C 2.850093 2.159091 2.170581 0.000000 10 H 3.798148 2.414393 2.517938 1.086758 0.000000 11 H 2.619364 2.517938 3.060123 1.084887 1.751621 12 C 3.531909 3.452221 2.736498 1.507891 2.130697 13 C 3.897435 4.486243 3.925108 2.506746 3.198782 14 H 4.210424 3.798148 2.619364 2.195522 2.529965 15 H 4.758499 5.425236 4.628022 3.486709 4.101515 16 H 3.721845 4.656008 4.472650 2.768075 3.514223 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 C 2.637529 1.315827 0.000000 14 H 3.073708 1.077360 2.072938 0.000000 15 H 3.708392 2.091165 1.073334 2.415821 0.000000 16 H 2.451232 2.093027 1.074958 3.043185 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326244 2.2748480 1.8233973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548311 -0.078620 -0.040426 2 H 0.396277 0.467699 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548311 -0.051179 -0.054759 5.267897 0.268845 0.398272 5 C -0.078620 0.002621 -0.002003 0.268845 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387635 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C 0.000742 -0.000071 -0.000006 -0.091709 0.246644 -0.000211 10 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 11 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 12 C 0.000818 0.000007 0.000060 0.001074 -0.091709 0.000144 13 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 16 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 7 8 9 10 11 12 1 C 0.000915 0.001887 0.000742 -0.000048 0.000118 0.000818 2 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000007 3 H 0.000067 0.002350 -0.000006 0.000000 0.000006 0.000060 4 C -0.048455 -0.049950 -0.091709 0.003914 -0.001501 0.001074 5 C 0.387635 0.391173 0.246644 -0.044728 -0.041275 -0.091709 6 H -0.000441 0.002264 -0.000211 -0.000032 0.001932 0.000144 7 H 0.504489 -0.023300 -0.044728 -0.001539 -0.000989 0.003914 8 H -0.023300 0.500305 -0.041275 -0.000989 0.002894 -0.001501 9 C -0.044728 -0.041275 5.459646 0.387635 0.391173 0.268845 10 H -0.001539 -0.000989 0.387635 0.504489 -0.023300 -0.048455 11 H -0.000989 0.002894 0.391173 -0.023300 0.500305 -0.049950 12 C 0.003914 -0.001501 0.268845 -0.048455 -0.049950 5.267897 13 C -0.000048 0.000118 -0.078620 0.000915 0.001887 0.548311 14 H -0.000032 0.001932 -0.041344 -0.000441 0.002264 0.398272 15 H 0.000001 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000006 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C -0.000011 0.000025 0.000009 0.000002 2 H 0.000009 0.000000 0.000000 0.000000 3 H 0.000002 0.000032 0.000000 0.000000 4 C 0.000818 0.000144 0.000007 0.000060 5 C 0.000742 -0.000211 -0.000071 -0.000006 6 H 0.000025 0.000013 0.000000 0.000032 7 H -0.000048 -0.000032 0.000001 0.000000 8 H 0.000118 0.001932 0.000000 0.000006 9 C -0.078620 -0.041344 0.002621 -0.002003 10 H 0.000915 -0.000441 -0.000063 0.000067 11 H 0.001887 0.002264 0.000054 0.002350 12 C 0.548311 0.398272 -0.051179 -0.054759 13 C 5.185862 -0.040426 0.396277 0.399826 14 H -0.040426 0.462423 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467699 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471516 Mulliken charges: 1 1 C -0.415687 2 H 0.208624 3 H 0.202393 4 C -0.191791 5 C -0.457339 6 H 0.217192 7 H 0.222574 8 H 0.214034 9 C -0.457339 10 H 0.222574 11 H 0.214034 12 C -0.191791 13 C -0.415687 14 H 0.217192 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 5 C -0.020731 9 C -0.020731 12 C 0.025401 13 C -0.004670 APT charges: 1 1 C -0.903148 2 H 0.595984 3 H 0.394907 4 C -0.480148 5 C -0.914512 6 H 0.423355 7 H 0.501431 8 H 0.382131 9 C -0.914512 10 H 0.501431 11 H 0.382131 12 C -0.480148 13 C -0.903148 14 H 0.423355 15 H 0.595984 16 H 0.394907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087743 4 C -0.056793 5 C -0.030950 9 C -0.030950 12 C -0.056793 13 C 0.087743 Electronic spatial extent (au): = 723.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1941 ZZ= -36.3210 XY= 0.0014 XZ= 0.5886 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6268 ZZ= 2.5000 XY= 0.0014 XZ= 0.5886 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0084 YYY= -0.6043 ZZZ= 0.0000 XYY= -0.0058 XXY= 7.6814 XXZ= -0.0006 XZZ= 0.0004 YZZ= 1.1671 YYZ= 0.0007 XYZ= -0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1788 YYYY= -258.7963 ZZZZ= -99.8190 XXXY= 0.1041 XXXZ= 38.0081 YYYX= 0.0498 YYYZ= -0.0130 ZZZX= 28.6719 ZZZY= -0.0109 XXYY= -131.7665 XXZZ= -117.7540 YYZZ= -63.0246 XXYZ= -0.0055 YYXZ= 11.5286 ZZXY= 0.0200 N-N= 2.192356555870D+02 E-N=-9.767326039409D+02 KE= 2.312753300714D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.006 52.555 -4.473 0.002 52.012 This type of calculation cannot be archived. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 12:25:19 2013.