Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3188. 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 14-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=9,16=1,25=1,30=1,71=2,75=-5,140=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=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41212 0.00133 -0.2777 H 1.80362 0.00192 -1.2798 C 0.97782 -1.2054 0.25656 H 0.82429 -1.27779 1.31732 C 0.97564 1.20696 0.25708 H 1.29885 2.127 -0.19769 H 1.30208 -2.12454 -0.19931 H 0.82102 1.27843 1.31774 C -1.41221 -0.00112 0.27756 H -1.80412 -0.00118 1.27951 C -0.97781 1.20535 -0.25708 H -0.82335 1.27738 -1.31772 C -0.97556 -1.20709 -0.25646 H -1.29848 -2.12684 0.19912 H -1.30236 2.12471 0.19817 H -0.82152 -1.27927 -1.31716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412120 0.001326 -0.277703 2 1 0 1.803618 0.001923 -1.279800 3 6 0 0.977820 -1.205401 0.256564 4 1 0 0.824292 -1.277785 1.317320 5 6 0 0.975639 1.206962 0.257084 6 1 0 1.298846 2.126997 -0.197695 7 1 0 1.302076 -2.124540 -0.199309 8 1 0 0.821019 1.278425 1.317744 9 6 0 -1.412211 -0.001116 0.277565 10 1 0 -1.804116 -0.001175 1.279505 11 6 0 -0.977808 1.205352 -0.257080 12 1 0 -0.823353 1.277376 -1.317720 13 6 0 -0.975564 -1.207093 -0.256460 14 1 0 -1.298476 -2.126837 0.199118 15 1 0 -1.302359 2.124707 0.198170 16 1 0 -0.821524 -1.279266 -1.317163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389333 2.121318 0.000000 4 H 2.127384 3.056430 1.074249 0.000000 5 C 1.389270 2.121245 2.412364 2.705730 0.000000 6 H 2.130190 2.437557 3.378504 3.756729 1.075989 7 H 2.130155 2.437386 1.076001 1.801508 3.378425 8 H 2.127400 3.056500 2.705565 2.556213 1.074250 9 C 2.878397 3.573086 2.676377 2.777215 2.676134 10 H 3.573385 4.423324 3.199334 2.922276 3.198746 11 C 2.676165 3.198519 3.146434 3.448517 2.019980 12 H 2.776198 2.920478 3.447721 4.023309 2.391931 13 C 2.676147 3.198874 2.019630 2.391916 3.146201 14 H 3.479047 4.042500 2.456394 2.545076 4.035985 15 H 3.479022 4.041991 4.036365 4.165584 2.456623 16 H 2.776609 2.921337 2.391592 3.106318 3.448097 6 7 8 9 10 6 H 0.000000 7 H 4.251538 0.000000 8 H 1.801373 3.756732 0.000000 9 C 3.479162 3.479036 2.776060 0.000000 10 H 4.042229 4.042771 2.920646 1.075860 0.000000 11 C 2.456849 4.036012 2.391900 1.389286 2.121223 12 H 2.545592 4.164291 3.106384 2.127493 3.056496 13 C 4.036404 2.456139 3.447264 1.389325 2.121303 14 H 4.999865 2.630897 4.164060 2.130206 2.437487 15 H 2.631156 4.999716 2.545264 2.130139 2.437298 16 H 4.165550 2.544359 4.022743 2.127378 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412447 2.705925 0.000000 14 H 3.378525 3.757021 1.075988 0.000000 15 H 1.076010 1.801482 3.378517 4.251545 0.000000 16 H 2.705833 2.556643 1.074257 1.801379 3.756923 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): 4.5904250 4.0356955 2.4723441 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 231.7774814679 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.619322316 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03220 -0.95530 -0.87199 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65470 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20696 0.28000 0.28798 0.30967 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34115 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41870 0.53028 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88849 0.89376 Alpha virt. eigenvalues -- 0.93605 0.97940 0.98260 1.06955 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14704 1.20030 Alpha virt. eigenvalues -- 1.26125 1.28946 1.29572 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40634 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45980 1.48843 1.61265 1.62752 1.67689 Alpha virt. eigenvalues -- 1.77727 1.95877 2.00088 2.28246 2.30845 Alpha virt. eigenvalues -- 2.75438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303927 0.407699 0.438374 -0.049701 0.438549 -0.044467 2 H 0.407699 0.468735 -0.042376 0.002273 -0.042386 -0.002377 3 C 0.438374 -0.042376 5.373496 0.397084 -0.112872 0.003385 4 H -0.049701 0.002273 0.397084 0.474362 0.000553 -0.000042 5 C 0.438549 -0.042386 -0.112872 0.000553 5.373456 0.387637 6 H -0.044467 -0.002377 0.003385 -0.000042 0.387637 0.471728 7 H -0.044482 -0.002378 0.387630 -0.024069 0.003387 -0.000062 8 H -0.049703 0.002274 0.000556 0.001854 0.397086 -0.024085 9 C -0.052789 0.000011 -0.055900 -0.006386 -0.055920 0.001085 10 H 0.000010 0.000004 0.000220 0.000397 0.000216 -0.000016 11 C -0.055919 0.000214 -0.018449 0.000460 0.093159 -0.010553 12 H -0.006406 0.000400 0.000461 -0.000005 -0.021034 -0.000564 13 C -0.055934 0.000222 0.093363 -0.021032 -0.018453 0.000187 14 H 0.001088 -0.000016 -0.010576 -0.000566 0.000187 0.000000 15 H 0.001087 -0.000016 0.000187 -0.000011 -0.010556 -0.000294 16 H -0.006398 0.000398 -0.021061 0.000961 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044482 -0.049703 -0.052789 0.000010 -0.055919 -0.006406 2 H -0.002378 0.002274 0.000011 0.000004 0.000214 0.000400 3 C 0.387630 0.000556 -0.055900 0.000220 -0.018449 0.000461 4 H -0.024069 0.001854 -0.006386 0.000397 0.000460 -0.000005 5 C 0.003387 0.397086 -0.055920 0.000216 0.093159 -0.021034 6 H -0.000062 -0.024085 0.001085 -0.000016 -0.010553 -0.000564 7 H 0.471764 -0.000042 0.001088 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474399 -0.006401 0.000399 -0.021035 0.000961 9 C 0.001088 -0.006401 5.303882 0.407703 0.438561 -0.049687 10 H -0.000016 0.000399 0.407703 0.468738 -0.042388 0.002273 11 C 0.000187 -0.021035 0.438561 -0.042388 5.373430 0.397089 12 H -0.000011 0.000961 -0.049687 0.002273 0.397089 0.474361 13 C -0.010587 0.000462 0.438366 -0.042379 -0.112842 0.000559 14 H -0.000294 -0.000011 -0.044465 -0.002379 0.003385 -0.000042 15 H 0.000000 -0.000563 -0.044485 -0.002378 0.387630 -0.024075 16 H -0.000566 -0.000005 -0.049707 0.002274 0.000556 0.001853 13 14 15 16 1 C -0.055934 0.001088 0.001087 -0.006398 2 H 0.000222 -0.000016 -0.000016 0.000398 3 C 0.093363 -0.010576 0.000187 -0.021061 4 H -0.021032 -0.000566 -0.000011 0.000961 5 C -0.018453 0.000187 -0.010556 0.000461 6 H 0.000187 0.000000 -0.000294 -0.000011 7 H -0.010587 -0.000294 0.000000 -0.000566 8 H 0.000462 -0.000011 -0.000563 -0.000005 9 C 0.438366 -0.044465 -0.044485 -0.049707 10 H -0.042379 -0.002379 -0.002378 0.002274 11 C -0.112842 0.003385 0.387630 0.000556 12 H 0.000559 -0.000042 -0.024075 0.001853 13 C 5.373478 0.387632 0.003386 0.397084 14 H 0.387632 0.471761 -0.000062 -0.024084 15 H 0.003386 -0.000062 0.471745 -0.000042 16 H 0.397084 -0.024084 -0.000042 0.474430 Mulliken charges: 1 1 C -0.224935 2 H 0.207320 3 C -0.433522 4 H 0.223868 5 C -0.433470 6 H 0.218448 7 H 0.218451 8 H 0.223853 9 C -0.224954 10 H 0.207322 11 C -0.433485 12 H 0.223868 13 C -0.433511 14 H 0.218442 15 H 0.218448 16 H 0.223858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017615 3 C 0.008797 5 C 0.008831 9 C -0.017632 11 C 0.008831 13 C 0.008789 APT charges: 1 1 C -0.373605 2 H 0.467362 3 C -0.980290 4 H 0.401628 5 C -0.980274 6 H 0.532011 7 H 0.531762 8 H 0.401458 9 C -0.373758 10 H 0.467453 11 C -0.980231 12 H 0.401533 13 C -0.980351 14 H 0.531867 15 H 0.531869 16 H 0.401565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093756 3 C -0.046899 5 C -0.046805 9 C 0.093695 11 C -0.046828 13 C -0.046919 Electronic spatial extent (au): = 569.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6403 ZZ= -36.8764 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4145 YY= 3.3253 ZZ= 2.0892 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0039 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0031 XXZ= 0.0027 XZZ= 0.0013 YZZ= -0.0016 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4720 YYYY= -308.2321 ZZZZ= -86.5001 XXXY= -0.0482 XXXZ= -13.2275 YYYX= -0.0094 YYYZ= -0.0057 ZZZX= -2.6556 ZZZY= -0.0039 XXYY= -111.4634 XXZZ= -73.4379 YYZZ= -68.8256 XXYZ= -0.0043 YYXZ= -4.0249 ZZXY= -0.0047 N-N= 2.317774814679D+02 E-N=-1.001895981231D+03 KE= 2.312271751518D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.865 -0.007 69.176 -7.403 -0.007 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060055 0.000033296 0.000043656 2 1 0.000008071 0.000000804 0.000011264 3 6 -0.000023992 0.000000461 -0.000039892 4 1 0.000003565 0.000005291 -0.000003905 5 6 0.000085735 -0.000020180 -0.000002344 6 1 -0.000010183 0.000000051 -0.000023802 7 1 0.000029183 0.000002120 0.000022007 8 1 0.000020504 -0.000021498 -0.000002216 9 6 -0.000061107 0.000040363 -0.000021898 10 1 0.000004354 -0.000001959 -0.000006779 11 6 -0.000062730 -0.000020669 0.000040688 12 1 -0.000016905 -0.000019278 0.000004631 13 6 0.000011368 -0.000006898 -0.000019078 14 1 -0.000021750 0.000001886 0.000007766 15 1 -0.000010204 -0.000008442 -0.000012070 16 1 -0.000015962 0.000014653 0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085735 RMS 0.000026684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412126 -0.005623 -0.277703 2 1 0 1.803585 -0.000967 -1.279814 3 6 0 1.000599 -1.201896 0.259785 4 1 0 0.813759 -1.275396 1.314535 5 6 0 0.952858 1.210427 0.253860 6 1 0 1.298959 2.125876 -0.195508 7 1 0 1.301958 -2.125658 -0.201477 8 1 0 0.831526 1.280816 1.320551 9 6 0 -1.412205 -0.008063 0.277570 10 1 0 -1.804102 -0.004061 1.279514 11 6 0 -0.955032 1.208857 -0.253851 12 1 0 -0.833882 1.279758 -1.320525 13 6 0 -0.998345 -1.203629 -0.259679 14 1 0 -1.298364 -2.127955 0.201297 15 1 0 -1.302460 2.123590 0.195999 16 1 0 -0.810992 -1.276863 -1.314363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.374524 2.111251 0.000000 4 H 2.122637 3.055253 1.073689 0.000000 5 C 1.404373 2.131517 2.412803 2.706233 0.000000 6 H 2.136083 2.440047 3.371999 3.752905 1.076924 7 H 2.124263 2.434903 1.075600 1.805430 3.385065 8 H 2.132238 3.057739 2.705119 2.556280 1.075875 9 C 2.878398 3.573066 2.692058 2.763393 2.660601 10 H 3.573381 4.423299 3.215743 2.910450 3.182417 11 C 2.660633 3.182176 3.146434 3.429282 1.974289 12 H 2.790024 2.932260 3.467176 4.023317 2.382422 13 C 2.691823 3.215258 2.065339 2.401463 3.146201 14 H 3.475699 4.042258 2.479160 2.535196 4.026854 15 H 3.482373 4.042188 4.045616 4.157236 2.433860 16 H 2.762783 2.909488 2.401130 3.090457 3.428863 6 7 8 9 10 6 H 0.000000 7 H 4.251539 0.000000 8 H 1.797514 3.760577 0.000000 9 C 3.482514 3.475683 2.789864 0.000000 10 H 4.042438 4.042539 2.932427 1.075867 0.000000 11 C 2.434092 4.026877 2.382375 1.404390 2.131502 12 H 2.555502 4.172642 3.122318 2.132334 3.057731 13 C 4.045655 2.478895 3.466701 1.374515 2.111237 14 H 4.999861 2.631332 4.172394 2.124316 2.435005 15 H 2.630715 4.999709 2.555148 2.136034 2.439784 16 H 4.157206 2.534468 4.022730 2.122630 3.055240 11 12 13 14 15 11 C 0.000000 12 H 1.075870 0.000000 13 C 2.412882 2.705486 0.000000 14 H 3.385166 3.760877 1.075587 0.000000 15 H 1.076943 1.797626 3.372019 4.251550 0.000000 16 H 2.706333 2.556731 1.073696 1.805301 3.753107 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): 4.5903351 4.0348685 2.4720193 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 231.7763716809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 -0.000018 0.000004 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.620539856 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121594 -0.003527808 -0.000309609 2 1 0.000056243 -0.000133100 0.000025259 3 6 0.012536098 0.001240615 0.002152442 4 1 -0.000489599 0.000165295 -0.000500487 5 6 -0.012600821 0.002310648 -0.001550576 6 1 -0.000013588 -0.000193931 0.000143090 7 1 0.000086517 0.000092454 0.000011333 8 1 0.000418676 0.000045595 -0.000254226 9 6 -0.000116976 -0.003520115 0.000331699 10 1 -0.000044770 -0.000135650 -0.000021251 11 6 0.012620399 0.002332415 0.001588354 12 1 -0.000416228 0.000047469 0.000257040 13 6 -0.012548793 0.001210790 -0.002212657 14 1 -0.000079571 0.000092037 0.000018782 15 1 -0.000006185 -0.000202054 -0.000178333 16 1 0.000477003 0.000175341 0.000499140 ------------------------------------------------------------------- Cartesian Forces: Max 0.012620399 RMS 0.003785129 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 = 0.000006080 at pt 1 Maximum DWI gradient std dev = 0.024526514 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 0.31441 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412234 -0.012126 -0.278105 2 1 0 1.805439 -0.003636 -1.279463 3 6 0 1.023451 -1.199187 0.263132 4 1 0 0.802362 -1.272605 1.310370 5 6 0 0.930019 1.214262 0.250462 6 1 0 1.299313 2.124484 -0.193115 7 1 0 1.304787 -2.126552 -0.202301 8 1 0 0.839715 1.282725 1.321530 9 6 0 -1.412281 -0.014572 0.278012 10 1 0 -1.805748 -0.006773 1.279271 11 6 0 -0.932177 1.212710 -0.250429 12 1 0 -0.841979 1.281515 -1.321481 13 6 0 -1.021239 -1.200962 -0.263085 14 1 0 -1.301046 -2.128801 0.202335 15 1 0 -1.303059 2.122223 0.193295 16 1 0 -0.799854 -1.274054 -1.310275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361324 2.102485 0.000000 4 H 2.117547 3.053470 1.072837 0.000000 5 C 1.419840 2.142500 2.415291 2.706328 0.000000 6 H 2.141279 2.442378 3.366162 3.748019 1.077795 7 H 2.118510 2.432632 1.075073 1.808267 3.392121 8 H 2.136177 3.058188 2.704414 2.555628 1.077046 9 C 2.878743 3.574852 2.708566 2.748282 2.645215 10 H 3.575033 4.425810 3.234001 2.899230 3.167617 11 C 2.645233 3.167483 3.147296 3.409034 1.928385 12 H 2.800646 2.943161 3.484926 4.019207 2.369705 13 C 2.708385 3.233685 2.111319 2.409651 3.147134 14 H 3.474626 4.045034 2.504230 2.526883 4.019458 15 H 3.485754 4.043643 4.055773 4.147953 2.411285 16 H 2.747940 2.898700 2.409494 3.071625 3.408824 6 7 8 9 10 6 H 0.000000 7 H 4.251049 0.000000 8 H 1.792746 3.763180 0.000000 9 C 3.485723 3.474711 2.800607 0.000000 10 H 4.043709 4.045238 2.943309 1.075824 0.000000 11 C 2.411258 4.019576 2.369717 1.419849 2.142486 12 H 2.562993 4.180441 3.132666 2.136227 3.058177 13 C 4.055669 2.504159 3.484661 1.361331 2.102476 14 H 5.000868 2.637064 4.180187 2.118505 2.432595 15 H 2.630905 5.000944 2.563035 2.141261 2.442266 16 H 4.147844 2.526634 4.018919 2.117550 3.053453 11 12 13 14 15 11 C 0.000000 12 H 1.077043 0.000000 13 C 2.415348 2.704632 0.000000 14 H 3.392160 3.763378 1.075078 0.000000 15 H 1.077803 1.792744 3.366195 4.251034 0.000000 16 H 2.706433 2.555942 1.072828 1.808252 3.748151 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): 4.5882396 4.0319603 2.4700257 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 231.7570976557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= -0.000001 -0.000013 -0.000001 Rot= 1.000000 0.000004 0.000046 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.623955152 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055431 -0.005621841 -0.000691001 2 1 0.000169564 -0.000213760 0.000036414 3 6 0.022685335 0.001896683 0.003943225 4 1 -0.000830274 0.000256483 -0.000677182 5 6 -0.022833335 0.003790215 -0.003351708 6 1 -0.000084854 -0.000250177 0.000244217 7 1 0.000355661 0.000016123 0.000005482 8 1 0.000532087 0.000136558 -0.000227642 9 6 -0.000037276 -0.005626271 0.000701687 10 1 -0.000164722 -0.000214859 -0.000033580 11 6 0.022827149 0.003822466 0.003355861 12 1 -0.000530687 0.000131393 0.000225938 13 6 -0.022703463 0.001855122 -0.003948143 14 1 -0.000353238 0.000017593 -0.000005591 15 1 0.000086182 -0.000253142 -0.000248917 16 1 0.000826439 0.000257414 0.000670941 ------------------------------------------------------------------- Cartesian Forces: Max 0.022833335 RMS 0.006816304 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 = 0.000017059 at pt 18 Maximum DWI gradient std dev = 0.017271306 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.62871 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412207 -0.017709 -0.278790 2 1 0 1.807984 -0.005801 -1.279046 3 6 0 1.046421 -1.197231 0.266824 4 1 0 0.792072 -1.269995 1.305784 5 6 0 0.906960 1.217918 0.246796 6 1 0 1.298194 2.122944 -0.190811 7 1 0 1.310664 -2.127386 -0.202174 8 1 0 0.845012 1.284415 1.321225 9 6 0 -1.412238 -0.020158 0.278706 10 1 0 -1.808246 -0.008948 1.278878 11 6 0 -0.909123 1.216396 -0.246763 12 1 0 -0.847269 1.283156 -1.321180 13 6 0 -1.044223 -1.199047 -0.266786 14 1 0 -1.306906 -2.129646 0.202213 15 1 0 -1.301934 2.120683 0.190963 16 1 0 -0.789607 -1.271425 -1.305705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350098 2.095041 0.000000 4 H 2.112738 3.051493 1.072112 0.000000 5 C 1.434674 2.153491 2.419254 2.706357 0.000000 6 H 2.145492 2.444523 3.361009 3.742726 1.078720 7 H 2.113508 2.430659 1.074697 1.810523 3.399354 8 H 2.139459 3.058329 2.703865 2.555005 1.078265 9 C 2.878940 3.577237 2.725920 2.734221 2.629169 10 H 3.577390 4.429459 3.253520 2.890090 3.153210 11 C 2.629185 3.153101 3.148574 3.389190 1.881957 12 H 2.807857 2.951873 3.501448 4.013348 2.353747 13 C 2.725757 3.253243 2.157669 2.418676 3.148428 14 H 3.476379 4.050602 2.532137 2.522415 4.013648 15 H 3.487112 4.044064 4.065597 4.138163 2.386905 16 H 2.733924 2.889636 2.418543 3.053127 3.389016 6 7 8 9 10 6 H 0.000000 7 H 4.250364 0.000000 8 H 1.787389 3.765363 0.000000 9 C 3.487087 3.476470 2.807834 0.000000 10 H 4.044122 4.050789 2.952009 1.075776 0.000000 11 C 2.386883 4.013766 2.353763 1.434680 2.153478 12 H 2.566319 4.188156 3.137853 2.139498 3.058318 13 C 4.065503 2.532090 3.501224 1.350102 2.095029 14 H 5.002553 2.648623 4.187928 2.113500 2.430619 15 H 2.628008 5.002631 2.566362 2.145476 2.444430 16 H 4.138073 2.522219 4.013110 2.112746 3.051482 11 12 13 14 15 11 C 0.000000 12 H 1.078265 0.000000 13 C 2.419301 2.704047 0.000000 14 H 3.399383 3.765529 1.074698 0.000000 15 H 1.078721 1.787386 3.361036 4.250347 0.000000 16 H 2.706455 2.555279 1.072110 1.810512 3.742846 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): 4.5849198 4.0277434 2.4670825 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 231.7331388328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.628944595 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 -0.000057143 -0.006009735 -0.001166764 2 1 0.000319437 -0.000203418 0.000060088 3 6 0.029253588 0.001613151 0.005332989 4 1 -0.000922013 0.000292611 -0.000777595 5 6 -0.029315881 0.004469501 -0.004773058 6 1 -0.000284622 -0.000272740 0.000259634 7 1 0.000881344 -0.000031849 0.000125990 8 1 0.000356566 0.000152018 -0.000301420 9 6 0.000074356 -0.006012802 0.001178193 10 1 -0.000315862 -0.000204348 -0.000058085 11 6 0.029310401 0.004510499 0.004772130 12 1 -0.000356749 0.000148329 0.000301017 13 6 -0.029266767 0.001559960 -0.005341884 14 1 -0.000880361 -0.000033416 -0.000125815 15 1 0.000285408 -0.000272162 -0.000261619 16 1 0.000918299 0.000294401 0.000776199 ------------------------------------------------------------------- Cartesian Forces: Max 0.029315881 RMS 0.008731686 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 = 0.000017523 at pt 28 Maximum DWI gradient std dev = 0.010900412 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.94301 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412082 -0.022188 -0.279731 2 1 0 1.811482 -0.007197 -1.278453 3 6 0 1.069575 -1.196044 0.270873 4 1 0 0.783585 -1.267688 1.301053 5 6 0 0.883913 1.221226 0.242813 6 1 0 1.294965 2.121385 -0.188931 7 1 0 1.321066 -2.128192 -0.200563 8 1 0 0.847058 1.285749 1.319678 9 6 0 -1.412101 -0.024638 0.279655 10 1 0 -1.811715 -0.010353 1.278301 11 6 0 -0.886081 1.219737 -0.242780 12 1 0 -0.849319 1.284463 -1.319637 13 6 0 -1.067386 -1.197903 -0.270841 14 1 0 -1.317300 -2.130472 0.200603 15 1 0 -1.298698 2.119130 0.189068 16 1 0 -0.781149 -1.269100 -1.300981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341050 2.089065 0.000000 4 H 2.108354 3.049468 1.071538 0.000000 5 C 1.448480 2.164176 2.424552 2.706406 0.000000 6 H 2.148689 2.446367 3.356718 3.737295 1.079653 7 H 2.109456 2.429191 1.074430 1.812237 3.406800 8 H 2.141976 3.058122 2.703481 2.554294 1.079426 9 C 2.879050 3.580432 2.744264 2.722033 2.612512 10 H 3.580569 4.434474 3.274540 2.883919 3.139337 11 C 2.612527 3.139240 3.150306 3.370236 1.835396 12 H 2.811170 2.958030 3.516361 4.005979 2.334382 13 C 2.744112 3.274285 2.204554 2.429365 3.150174 14 H 3.482113 4.060194 2.564228 2.523708 4.010112 15 H 3.486165 4.043279 4.075020 4.128311 2.360701 16 H 2.721765 2.883512 2.429246 3.036276 3.370082 6 7 8 9 10 6 H 0.000000 7 H 4.249673 0.000000 8 H 1.781799 3.767070 0.000000 9 C 3.486143 3.482205 2.811150 0.000000 10 H 4.043332 4.060370 2.958152 1.075728 0.000000 11 C 2.360684 4.010226 2.334396 1.448485 2.164165 12 H 2.564544 4.196321 3.137464 2.142010 3.058110 13 C 4.074933 2.564192 3.516159 1.341053 2.089053 14 H 5.005392 2.668692 4.196110 2.109448 2.429153 15 H 2.621064 5.005469 2.564580 2.148677 2.446286 16 H 4.128231 2.523542 4.005767 2.108363 3.049460 11 12 13 14 15 11 C 0.000000 12 H 1.079426 0.000000 13 C 2.424591 2.703640 0.000000 14 H 3.406823 3.767216 1.074431 0.000000 15 H 1.079654 1.781797 3.356744 4.249658 0.000000 16 H 2.706494 2.554541 1.071536 1.812229 3.737406 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): 4.5807266 4.0214179 2.4630175 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 231.6988393658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 -0.000006 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.634809483 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000239303 -0.005142173 -0.001593817 2 1 0.000466331 -0.000112972 0.000088141 3 6 0.032456225 0.000885689 0.006269473 4 1 -0.000774392 0.000259040 -0.000796619 5 6 -0.031981427 0.004321607 -0.005691991 6 1 -0.000568076 -0.000262720 0.000217872 7 1 0.001562749 -0.000066234 0.000310147 8 1 0.000003979 0.000126840 -0.000400422 9 6 0.000253892 -0.005144491 0.001604118 10 1 -0.000463479 -0.000113994 -0.000086460 11 6 0.031975936 0.004368313 0.005690201 12 1 -0.000004522 0.000124361 0.000400132 13 6 -0.032466528 0.000826810 -0.006276793 14 1 -0.001562067 -0.000069216 -0.000310335 15 1 0.000569107 -0.000261679 -0.000219265 16 1 0.000771576 0.000260820 0.000795618 ------------------------------------------------------------------- Cartesian Forces: Max 0.032466528 RMS 0.009577526 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 = 0.000014783 at pt 33 Maximum DWI gradient std dev = 0.007895795 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 1.25729 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411828 -0.025540 -0.280894 2 1 0 1.815950 -0.007575 -1.277630 3 6 0 1.092975 -1.195516 0.275258 4 1 0 0.777487 -1.265959 1.296418 5 6 0 0.861213 1.224048 0.238576 6 1 0 1.289387 2.119937 -0.187571 7 1 0 1.336943 -2.128921 -0.197272 8 1 0 0.845796 1.286672 1.317106 9 6 0 -1.411837 -0.027992 0.280825 10 1 0 -1.816163 -0.010739 1.277491 11 6 0 -0.863384 1.222593 -0.238545 12 1 0 -0.848063 1.285370 -1.317067 13 6 0 -1.090792 -1.197417 -0.275231 14 1 0 -1.333173 -2.131232 0.197309 15 1 0 -1.293113 2.117692 0.187698 16 1 0 -0.775072 -1.267356 -1.296352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.334098 2.084552 0.000000 4 H 2.104505 3.047566 1.071104 0.000000 5 C 1.460992 2.174235 2.430916 2.706691 0.000000 6 H 2.150993 2.447815 3.353359 3.732098 1.080533 7 H 2.106375 2.428319 1.074267 1.813507 3.414482 8 H 2.143804 3.057601 2.703295 2.553629 1.080456 9 C 2.878997 3.584385 2.763553 2.712404 2.595409 10 H 3.584509 4.440822 3.297158 2.881485 3.126081 11 C 2.595423 3.125995 3.152552 3.352829 1.789380 12 H 2.810559 2.961457 3.529578 3.997749 2.312014 13 C 2.763411 3.296920 2.252083 2.442386 3.152430 14 H 3.492513 4.074597 2.601505 2.532118 4.009356 15 H 3.482776 4.041066 4.083923 4.118948 2.332875 16 H 2.712157 2.881111 2.442277 3.022068 3.352690 6 7 8 9 10 6 H 0.000000 7 H 4.249135 0.000000 8 H 1.776276 3.768401 0.000000 9 C 3.482759 3.492603 2.810539 0.000000 10 H 4.041117 4.074764 2.961566 1.075695 0.000000 11 C 2.332863 4.009463 2.312024 1.460996 2.174226 12 H 2.557529 4.205422 3.131777 2.143833 3.057589 13 C 4.083843 2.601476 3.529393 1.334100 2.084541 14 H 5.009829 2.699114 4.205225 2.106367 2.428284 15 H 2.609624 5.009902 2.557555 2.150983 2.447744 16 H 4.118876 2.531971 3.997554 2.104514 3.047560 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 C 2.430948 2.703437 0.000000 14 H 3.414500 3.768532 1.074268 0.000000 15 H 1.080533 1.776274 3.353384 4.249124 0.000000 16 H 2.706769 2.553853 1.071101 1.813499 3.732201 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): 4.5761452 4.0122401 2.4577501 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 231.6518627620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.640961107 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.000448389 -0.003725053 -0.001855354 2 1 0.000583779 0.000024568 0.000120329 3 6 0.033130533 0.000187369 0.006701498 4 1 -0.000471719 0.000167505 -0.000742121 5 6 -0.031388015 0.003572821 -0.006017591 6 1 -0.000838087 -0.000224963 0.000149817 7 1 0.002273011 -0.000070173 0.000510156 8 1 -0.000369488 0.000077246 -0.000466773 9 6 0.000459698 -0.003726574 0.001864567 10 1 -0.000581597 0.000023428 -0.000118895 11 6 0.031383561 0.003619761 0.006015488 12 1 0.000368926 0.000075858 0.000466518 13 6 -0.033138303 0.000127338 -0.006707554 14 1 -0.002272508 -0.000074500 -0.000510560 15 1 0.000839006 -0.000223486 -0.000150895 16 1 0.000469594 0.000168857 0.000741369 ------------------------------------------------------------------- Cartesian Forces: Max 0.033138303 RMS 0.009579351 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= -0.0033272368 Current lowest Hessian eigenvalue = 0.0004345778 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011643 at pt 45 Maximum DWI gradient std dev = 0.006463915 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.57155 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411439 -0.027850 -0.282219 2 1 0 1.821376 -0.006735 -1.276503 3 6 0 1.116770 -1.195451 0.279931 4 1 0 0.774240 -1.265079 1.292075 5 6 0 0.839344 1.226266 0.234235 6 1 0 1.281647 2.118686 -0.186709 7 1 0 1.359056 -2.129408 -0.192210 8 1 0 0.841598 1.287110 1.313838 9 6 0 -1.411441 -0.030303 0.282157 10 1 0 -1.821572 -0.009910 1.276376 11 6 0 -0.841518 1.224844 -0.234206 12 1 0 -0.843868 1.285799 -1.313802 13 6 0 -1.114593 -1.197395 -0.279908 14 1 0 -1.355282 -2.131761 0.192243 15 1 0 -1.285366 2.116454 0.186827 16 1 0 -0.771841 -1.266466 -1.292013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.328960 2.081346 0.000000 4 H 2.101228 3.045902 1.070799 0.000000 5 C 1.472015 2.183349 2.437985 2.707409 0.000000 6 H 2.152577 2.448750 3.350886 3.727482 1.081313 7 H 2.104136 2.427997 1.074195 1.814436 3.422354 8 H 2.145050 3.056774 2.703293 2.553170 1.081318 9 C 2.878746 3.589023 2.783779 2.705884 2.578235 10 H 3.589137 4.448401 3.321486 2.883390 3.113626 11 C 2.578249 3.113548 3.155481 3.337652 1.744918 12 H 2.806465 2.962358 3.541284 3.989467 2.287611 13 C 2.783645 3.321263 2.300523 2.458334 3.155368 14 H 3.508034 4.094400 2.644883 2.548653 4.011794 15 H 3.477184 4.037464 4.092389 4.110756 2.304143 16 H 2.705654 2.883043 2.458232 3.011292 3.337524 6 7 8 9 10 6 H 0.000000 7 H 4.248803 0.000000 8 H 1.771102 3.769422 0.000000 9 C 3.477170 3.508122 2.806444 0.000000 10 H 4.037512 4.094559 2.962455 1.075683 0.000000 11 C 2.304135 4.011895 2.287618 1.472018 2.183341 12 H 2.545949 4.215980 3.121744 2.145076 3.056761 13 C 4.092315 2.644859 3.541112 1.328962 2.081336 14 H 5.016303 2.741431 4.215796 2.104129 2.427966 15 H 2.594049 5.016372 2.545965 2.152569 2.448685 16 H 4.110689 2.548521 3.989285 2.101237 3.045897 11 12 13 14 15 11 C 0.000000 12 H 1.081318 0.000000 13 C 2.438012 2.703420 0.000000 14 H 3.422369 3.769540 1.074196 0.000000 15 H 1.081313 1.771100 3.350911 4.248794 0.000000 16 H 2.707478 2.553374 1.070796 1.814429 3.727576 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): 4.5718327 3.9990210 2.4510877 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 231.5873943175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.646968975 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= 5.69D-02 7.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590278 -0.002299171 -0.001912368 2 1 0.000659534 0.000172854 0.000154511 3 6 0.032148587 -0.000221721 0.006666813 4 1 -0.000107042 0.000042140 -0.000640819 5 6 -0.028261990 0.002507287 -0.005718825 6 1 -0.001003576 -0.000175096 0.000087912 7 1 0.002896904 -0.000030815 0.000683524 8 1 -0.000641189 0.000015085 -0.000472790 9 6 0.000598505 -0.002300112 0.001920508 10 1 -0.000657962 0.000171621 -0.000153282 11 6 0.028259115 0.002550078 0.005716675 12 1 0.000640771 0.000014515 0.000472566 13 6 -0.032154585 -0.000279884 -0.006671781 14 1 -0.002896598 -0.000036280 -0.000684047 15 1 0.001004274 -0.000173365 -0.000088808 16 1 0.000105530 0.000042863 0.000640211 ------------------------------------------------------------------- Cartesian Forces: Max 0.032154585 RMS 0.008983270 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 = 0.000008721 at pt 33 Maximum DWI gradient std dev = 0.005524053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.88578 # 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 1.410977 -0.029260 -0.283634 2 1 0 1.827742 -0.004552 -1.275002 3 6 0 1.141219 -1.195622 0.284835 4 1 0 0.774209 -1.265288 1.288158 5 6 0 0.818957 1.227786 0.230026 6 1 0 1.272377 2.117641 -0.186183 7 1 0 1.388000 -2.129365 -0.185391 8 1 0 0.835219 1.286959 1.310287 9 6 0 -1.410973 -0.031714 0.283578 10 1 0 -1.827926 -0.007738 1.274885 11 6 0 -0.821133 1.226395 -0.229998 12 1 0 -0.837493 1.285645 -1.310254 13 6 0 -1.139046 -1.197610 -0.284816 14 1 0 -1.384224 -2.131772 0.185419 15 1 0 -1.276091 2.115426 0.186293 16 1 0 -0.771821 -1.266670 -1.288099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325264 2.079195 0.000000 4 H 2.098516 3.044532 1.070610 0.000000 5 C 1.481384 2.191213 2.445355 2.708702 0.000000 6 H 2.153576 2.449012 3.349145 3.723716 1.081971 7 H 2.102527 2.428056 1.074192 1.815134 3.430284 8 H 2.145813 3.055622 2.703404 2.553072 1.082003 9 C 2.878391 3.594327 2.805061 2.702944 2.561600 10 H 3.594431 4.457112 3.347699 2.890106 3.102296 11 C 2.561612 3.102226 3.159437 3.325416 1.703384 12 H 2.799739 2.961306 3.551942 3.982032 2.262661 13 C 2.804934 3.347490 2.350343 2.477775 3.159333 14 H 3.528981 4.120027 2.695203 2.574035 4.017789 15 H 3.469992 4.032800 4.100748 4.104517 2.275751 16 H 2.702729 2.889783 2.477679 3.004548 3.325296 6 7 8 9 10 6 H 0.000000 7 H 4.248580 0.000000 8 H 1.766511 3.770131 0.000000 9 C 3.469981 3.529068 2.799716 0.000000 10 H 4.032845 4.120180 2.961391 1.075693 0.000000 11 C 2.275747 4.017882 2.262664 1.481387 2.191207 12 H 2.531265 4.228525 3.108891 2.145836 3.055608 13 C 4.100680 2.695183 3.551783 1.325266 2.079186 14 H 5.025249 2.796914 4.228354 2.102521 2.428029 15 H 2.575545 5.025313 2.531275 2.153570 2.448955 16 H 4.104453 2.573914 3.981861 2.098524 3.044529 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 C 2.445378 2.703518 0.000000 14 H 3.430295 3.770237 1.074193 0.000000 15 H 1.081971 1.766510 3.349169 4.248574 0.000000 16 H 2.708761 2.553256 1.070608 1.815129 3.723801 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): 4.5685071 3.9800119 2.4426471 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 231.4939720939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.652544121 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 3.09D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 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 -0.000549188 -0.001141934 -0.001784393 2 1 0.000691664 0.000302060 0.000185172 3 6 0.030184034 -0.000302870 0.006258435 4 1 0.000249979 -0.000090080 -0.000519226 5 6 -0.023358942 0.001371833 -0.004855096 6 1 -0.001014416 -0.000130006 0.000054552 7 1 0.003349630 0.000056032 0.000802868 8 1 -0.000752276 -0.000052208 -0.000416728 9 6 0.000554928 -0.001142702 0.001791467 10 1 -0.000690617 0.000300781 -0.000184118 11 6 0.023357786 0.001407297 0.004853069 12 1 0.000752074 -0.000052304 0.000416533 13 6 -0.030189008 -0.000357362 -0.006262484 14 1 -0.003349579 0.000049767 -0.000803435 15 1 0.001014890 -0.000128278 -0.000055332 16 1 -0.000250959 -0.000090025 0.000518716 ------------------------------------------------------------------- Cartesian Forces: Max 0.030189008 RMS 0.008013124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006369 at pt 33 Maximum DWI gradient std dev = 0.005032264 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 2.19996 # 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 1.410614 -0.029922 -0.285060 2 1 0 1.835029 -0.000978 -1.273087 3 6 0 1.166626 -1.195807 0.289902 4 1 0 0.777737 -1.266770 1.284763 5 6 0 0.800885 1.228540 0.226265 6 1 0 1.262615 2.116734 -0.185702 7 1 0 1.424110 -2.128401 -0.176950 8 1 0 0.827710 1.286070 1.306919 9 6 0 -1.410606 -0.032376 0.285009 10 1 0 -1.835204 -0.004178 1.272979 11 6 0 -0.803061 1.227176 -0.226238 12 1 0 -0.829985 1.284755 -1.306888 13 6 0 -1.164457 -1.197841 -0.289887 14 1 0 -1.420335 -2.130875 0.176972 15 1 0 -1.266325 2.114536 0.185805 16 1 0 -0.775357 -1.268154 -1.284708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322649 2.077815 0.000000 4 H 2.096346 3.043467 1.070522 0.000000 5 C 1.488942 2.197550 2.452605 2.710632 0.000000 6 H 2.154045 2.448422 3.347886 3.720951 1.082498 7 H 2.101306 2.428230 1.074236 1.815712 3.438029 8 H 2.146161 3.054115 2.703497 2.553425 1.082517 9 C 2.878240 3.600389 2.827670 2.704086 2.546380 10 H 3.600483 4.466886 3.376004 2.902023 3.092599 11 C 2.546392 3.092535 3.164950 3.316898 1.666554 12 H 2.791557 2.959147 3.562216 3.976393 2.239074 13 C 2.827552 3.375808 2.402105 2.501278 3.164855 14 H 3.555524 4.151690 2.753084 2.608716 4.027644 15 H 3.462140 4.027675 4.109556 4.101113 2.249440 16 H 2.703884 2.901722 2.501186 3.002380 3.316784 6 7 8 9 10 6 H 0.000000 7 H 4.248215 0.000000 8 H 1.762687 3.770434 0.000000 9 C 3.462132 3.555608 2.791534 0.000000 10 H 4.027717 4.151837 2.959223 1.075715 0.000000 11 C 2.249439 4.027731 2.239074 1.488945 2.197545 12 H 2.515595 4.243506 3.095148 2.146181 3.054100 13 C 4.109494 2.753067 3.562069 1.322650 2.077807 14 H 5.037057 2.866381 4.243348 2.101301 2.428207 15 H 2.556083 5.037117 2.515599 2.154040 2.448370 16 H 4.101050 2.608603 3.976231 2.096354 3.043464 11 12 13 14 15 11 C 0.000000 12 H 1.082518 0.000000 13 C 2.452624 2.703599 0.000000 14 H 3.438039 3.770528 1.074236 0.000000 15 H 1.082498 1.762686 3.347910 4.248212 0.000000 16 H 2.710682 2.553590 1.070519 1.815707 3.721027 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): 4.5668571 3.9529773 2.4318427 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 231.3508184560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.657521386 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229153 -0.000340133 -0.001520811 2 1 0.000684898 0.000392550 0.000204911 3 6 0.027694584 -0.000149158 0.005586968 4 1 0.000557365 -0.000205176 -0.000395960 5 6 -0.017539651 0.000354153 -0.003600421 6 1 -0.000874571 -0.000099281 0.000057636 7 1 0.003578615 0.000181834 0.000855928 8 1 -0.000707956 -0.000119010 -0.000314938 9 6 0.000233078 -0.000341280 0.001526826 10 1 -0.000684272 0.000391273 -0.000204011 11 6 0.017540050 0.000380534 0.003598630 12 1 0.000707984 -0.000118950 0.000314769 13 6 -0.027699062 -0.000199007 -0.005590242 14 1 -0.003578871 0.000175190 -0.000856479 15 1 0.000874872 -0.000097808 -0.000058330 16 1 -0.000557910 -0.000205733 0.000395524 ------------------------------------------------------------------- Cartesian Forces: Max 0.027699062 RMS 0.006885207 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 = 0.000004333 at pt 33 Maximum DWI gradient std dev = 0.004929535 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.51404 # 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 1.410674 -0.029990 -0.286406 2 1 0 1.843169 0.003908 -1.270794 3 6 0 1.193174 -1.195821 0.295030 4 1 0 0.785138 -1.269597 1.281980 5 6 0 0.786031 1.228499 0.223300 6 1 0 1.253646 2.115853 -0.184875 7 1 0 1.467072 -2.126101 -0.167226 8 1 0 0.820242 1.284267 1.304202 9 6 0 -1.410663 -0.032446 0.286360 10 1 0 -1.843338 0.000692 1.270695 11 6 0 -0.788206 1.227157 -0.223275 12 1 0 -0.822515 1.282953 -1.304172 13 6 0 -1.191009 -1.197903 -0.295017 14 1 0 -1.463300 -2.128654 0.167241 15 1 0 -1.257354 2.113669 0.184970 16 1 0 -0.782763 -1.270989 -1.281929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320809 2.076932 0.000000 4 H 2.094696 3.042679 1.070516 0.000000 5 C 1.494581 2.202154 2.459317 2.713169 0.000000 6 H 2.153975 2.446849 3.346812 3.719198 1.082898 7 H 2.100254 2.428219 1.074300 1.816268 3.445238 8 H 2.146139 3.052262 2.703394 2.554202 1.082880 9 C 2.878890 3.607419 2.851926 2.709860 2.533658 10 H 3.607505 4.477668 3.406460 2.919357 3.085146 11 C 2.533668 3.085088 3.172590 3.312851 1.636354 12 H 2.783307 2.956847 3.572782 3.973442 2.218909 13 C 2.851815 3.406277 2.456112 2.529272 3.172502 14 H 3.587466 4.189093 2.818396 2.652563 4.041424 15 H 3.454829 4.022883 4.119457 4.101426 2.227199 16 H 2.709670 2.919076 2.529185 3.005319 3.312744 6 7 8 9 10 6 H 0.000000 7 H 4.247356 0.000000 8 H 1.759751 3.770159 0.000000 9 C 3.454821 3.587546 2.783284 0.000000 10 H 4.022922 4.189234 2.956915 1.075742 0.000000 11 C 2.227199 4.041504 2.218908 1.494583 2.202150 12 H 2.501399 4.261045 3.082575 2.146156 3.052247 13 C 4.119400 2.818382 3.572646 1.320810 2.076926 14 H 5.051893 2.949399 4.260900 2.100250 2.428200 15 H 2.538092 5.051949 2.501398 2.153971 2.446803 16 H 4.101365 2.652458 3.973290 2.094703 3.042677 11 12 13 14 15 11 C 0.000000 12 H 1.082880 0.000000 13 C 2.459332 2.703484 0.000000 14 H 3.445246 3.770242 1.074301 0.000000 15 H 1.082898 1.759750 3.346835 4.247356 0.000000 16 H 2.713211 2.554348 1.070514 1.816263 3.719267 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): 4.5674490 3.9158036 2.4180466 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 231.1310944061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.661854849 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000391376 0.000127885 -0.001182650 2 1 0.000648882 0.000436007 0.000207552 3 6 0.024990614 0.000101820 0.004764305 4 1 0.000793059 -0.000285057 -0.000282063 5 6 -0.011846297 -0.000423219 -0.002241146 6 1 -0.000642016 -0.000083098 0.000090656 7 1 0.003566735 0.000323206 0.000842995 8 1 -0.000564118 -0.000178851 -0.000196216 9 6 -0.000388672 0.000125794 0.001187636 10 1 -0.000648565 0.000434778 -0.000206789 11 6 0.011847886 -0.000405907 0.002239650 12 1 0.000564348 -0.000178846 0.000196071 13 6 -0.024994849 0.000057003 -0.004766928 14 1 -0.003567308 0.000316627 -0.000843486 15 1 0.000642205 -0.000082034 -0.000091273 16 1 -0.000793280 -0.000286109 0.000281686 ------------------------------------------------------------------- Cartesian Forces: Max 0.024994849 RMS 0.005810439 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 = 0.000002418 at pt 33 Maximum DWI gradient std dev = 0.005023580 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.82801 # 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 1.411592 -0.029622 -0.287575 2 1 0 1.851995 0.009846 -1.268269 3 6 0 1.220721 -1.195545 0.300048 4 1 0 0.796511 -1.273634 1.279889 5 6 0 0.774944 1.227708 0.221378 6 1 0 1.246559 2.114901 -0.183312 7 1 0 1.515376 -2.122197 -0.156829 8 1 0 0.813777 1.281429 1.302469 9 6 0 -1.411578 -0.032081 0.287535 10 1 0 -1.852160 0.006614 1.268180 11 6 0 -0.777117 1.226382 -0.221355 12 1 0 -0.816045 1.280113 -1.302442 13 6 0 -1.218561 -1.197676 -0.300039 14 1 0 -1.511612 -2.124838 0.156837 15 1 0 -1.250265 2.112729 0.183399 16 1 0 -0.794139 -1.275042 -1.279842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319511 2.076317 0.000000 4 H 2.093521 3.042117 1.070579 0.000000 5 C 1.498410 2.205057 2.465170 2.716178 0.000000 6 H 2.153389 2.444370 3.345648 3.718288 1.083192 7 H 2.099223 2.427801 1.074357 1.816861 3.451542 8 H 2.145804 3.050166 2.702933 2.555221 1.083121 9 C 2.881154 3.615687 2.877986 2.720640 2.524346 10 H 3.615766 4.489359 3.438759 2.941876 3.080348 11 C 2.524357 3.080295 3.182601 3.313626 1.613972 12 H 2.776280 2.955196 3.584031 3.973713 2.203638 13 C 2.877883 3.438589 2.512012 2.561730 3.182519 14 H 3.623886 4.231034 2.889591 2.704298 4.058580 15 H 3.449198 4.019138 4.130866 4.105976 2.210469 16 H 2.720462 2.941614 2.561647 3.013701 3.313524 6 7 8 9 10 6 H 0.000000 7 H 4.245699 0.000000 8 H 1.757703 3.769145 0.000000 9 C 3.449191 3.623963 2.776257 0.000000 10 H 4.019174 4.231168 2.955258 1.075767 0.000000 11 C 2.210470 4.058654 2.203636 1.498412 2.205054 12 H 2.490715 4.280616 3.072764 2.145819 3.050152 13 C 4.130813 2.889578 3.583907 1.319512 2.076312 14 H 5.069378 3.043197 4.280485 2.099219 2.427785 15 H 2.523611 5.069430 2.490712 2.153387 2.444330 16 H 4.105916 2.704199 3.973571 2.093527 3.042115 11 12 13 14 15 11 C 0.000000 12 H 1.083121 0.000000 13 C 2.465183 2.703012 0.000000 14 H 3.451549 3.769217 1.074357 0.000000 15 H 1.083192 1.757702 3.345669 4.245701 0.000000 16 H 2.716212 2.555349 1.070577 1.816857 3.718349 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): 4.5705850 3.8677879 2.4009755 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 230.8153922158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.665599268 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208214 0.000349032 -0.000833862 2 1 0.000596778 0.000437259 0.000192051 3 6 0.022297821 0.000335010 0.003903378 4 1 0.000948263 -0.000321348 -0.000184821 5 6 -0.007269374 -0.000923477 -0.001082248 6 1 -0.000405811 -0.000075183 0.000136908 7 1 0.003345733 0.000444104 0.000774575 8 1 -0.000399786 -0.000224695 -0.000091998 9 6 -0.001206306 0.000345634 0.000837892 10 1 -0.000596665 0.000436111 -0.000191413 11 6 0.007271722 -0.000913497 0.001081053 12 1 0.000400166 -0.000224811 0.000091880 13 6 -0.022301849 0.000295176 -0.003905462 14 1 -0.003346565 0.000437966 -0.000774984 15 1 0.000405938 -0.000074532 -0.000137446 16 1 -0.000948280 -0.000322749 0.000184496 ------------------------------------------------------------------- Cartesian Forces: Max 0.022301849 RMS 0.004932031 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.005245490 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 3.14197 # 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 1.413753 -0.028961 -0.288493 2 1 0 1.861277 0.016470 -1.265725 3 6 0 1.248866 -1.194944 0.304767 4 1 0 0.811562 -1.278519 1.278509 5 6 0 0.767339 1.226283 0.220499 6 1 0 1.241657 2.113857 -0.180770 7 1 0 1.566550 -2.116740 -0.146513 8 1 0 0.808641 1.277566 1.301778 9 6 0 -1.413737 -0.031425 0.288458 10 1 0 -1.861441 0.013220 1.265644 11 6 0 -0.769508 1.224967 -0.220477 12 1 0 -0.810903 1.276248 -1.301753 13 6 0 -1.246712 -1.197126 -0.304760 14 1 0 -1.562796 -2.119475 0.146516 15 1 0 -1.245361 2.111693 0.180850 16 1 0 -0.809190 -1.279950 -1.278466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318583 2.075817 0.000000 4 H 2.092731 3.041714 1.070698 0.000000 5 C 1.500854 2.206628 2.470083 2.719444 0.000000 6 H 2.152415 2.441329 3.344244 3.717889 1.083412 7 H 2.098172 2.426950 1.074376 1.817501 3.456768 8 H 2.145259 3.048029 2.702062 2.556193 1.083283 9 C 2.885754 3.625396 2.905770 2.736312 2.518639 10 H 3.625467 4.501828 3.472312 2.968788 3.078040 11 C 2.518648 3.077992 3.194634 3.318763 1.598862 12 H 2.771166 2.954468 3.595880 3.977057 2.193307 13 C 2.905675 3.472155 2.568937 2.598049 3.194559 14 H 3.663239 4.275623 2.963991 2.761556 4.077879 15 H 3.445804 4.016682 4.143715 4.114526 2.199200 16 H 2.736146 2.968545 2.597970 3.027369 3.318666 6 7 8 9 10 6 H 0.000000 7 H 4.243193 0.000000 8 H 1.756370 3.767399 0.000000 9 C 3.445799 3.663311 2.771145 0.000000 10 H 4.016715 4.275750 2.954524 1.075790 0.000000 11 C 2.199201 4.077946 2.193304 1.500855 2.206627 12 H 2.484189 4.301074 3.066154 2.145271 3.048015 13 C 4.143665 2.963979 3.595768 1.318584 2.075812 14 H 5.088533 3.143036 4.300957 2.098170 2.426937 15 H 2.513171 5.088581 2.484184 2.152414 2.441294 16 H 4.114466 2.761462 3.976925 2.092736 3.041713 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 C 2.470094 2.702130 0.000000 14 H 3.456773 3.767460 1.074377 0.000000 15 H 1.083412 1.756369 3.344264 4.243197 0.000000 16 H 2.719472 2.556305 1.070696 1.817497 3.717942 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): 4.5762269 3.8104639 2.3809792 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 230.4064454264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.668854203 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.002019372 0.000436324 -0.000526693 2 1 0.000540399 0.000412521 0.000164516 3 6 0.019764805 0.000501142 0.003101826 4 1 0.001027070 -0.000319124 -0.000109644 5 6 -0.004237468 -0.001201545 -0.000279564 6 1 -0.000234220 -0.000068666 0.000179611 7 1 0.002994837 0.000513799 0.000669319 8 1 -0.000274397 -0.000253110 -0.000019785 9 6 -0.002018015 0.000431623 0.000529885 10 1 -0.000540414 0.000411469 -0.000163991 11 6 0.004240225 -0.001196365 0.000278637 12 1 0.000274869 -0.000253302 0.000019692 13 6 -0.019768577 0.000465949 -0.003103468 14 1 -0.002995815 0.000508331 -0.000669641 15 1 0.000234313 -0.000068317 -0.000180068 16 1 -0.001026983 -0.000320729 0.000109365 ------------------------------------------------------------------- Cartesian Forces: Max 0.019768577 RMS 0.004263115 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 = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005693391 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.45605 # 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 1.417323 -0.028095 -0.289135 2 1 0 1.870825 0.023501 -1.263330 3 6 0 1.277244 -1.194046 0.309056 4 1 0 0.829714 -1.283828 1.277766 5 6 0 0.762268 1.224337 0.220473 6 1 0 1.238415 2.112771 -0.177190 7 1 0 1.618280 -2.110047 -0.136897 8 1 0 0.804507 1.272785 1.301964 9 6 0 -1.417307 -0.030567 0.289104 10 1 0 -1.870989 0.020233 1.263257 11 6 0 -0.764433 1.223027 -0.220453 12 1 0 -0.806760 1.271463 -1.301940 13 6 0 -1.275095 -1.196279 -0.309051 14 1 0 -1.614539 -2.112875 0.136894 15 1 0 -1.242118 2.110611 0.177262 16 1 0 -0.827340 -1.285288 -1.277727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317913 2.075369 0.000000 4 H 2.092207 3.041413 1.070861 0.000000 5 C 1.502460 2.207392 2.474192 2.722739 0.000000 6 H 2.151243 2.438173 3.342601 3.717636 1.083590 7 H 2.097161 2.425831 1.074354 1.818171 3.461010 8 H 2.144628 3.046059 2.700852 2.556851 1.083399 9 C 2.893008 3.636589 2.935078 2.756305 2.515957 10 H 3.636654 4.514955 3.506614 2.999097 3.077549 11 C 2.515966 3.077505 3.207969 3.327204 1.589098 12 H 2.767882 2.954379 3.607924 3.982768 2.186735 13 C 2.934990 3.506469 2.626119 2.637400 3.207901 14 H 3.704051 4.321167 3.039127 2.821929 4.097948 15 H 3.444448 4.015190 4.157561 4.126235 2.192011 16 H 2.756150 2.998871 2.637324 3.045714 3.327112 6 7 8 9 10 6 H 0.000000 7 H 4.240060 0.000000 8 H 1.755491 3.765116 0.000000 9 C 3.444443 3.704119 2.767863 0.000000 10 H 4.015221 4.321287 2.954431 1.075817 0.000000 11 C 2.192012 4.098010 2.186733 1.502461 2.207391 12 H 2.481049 4.321198 3.062107 2.144638 3.046046 13 C 4.157515 3.039117 3.607823 1.317914 2.075365 14 H 5.108236 3.244393 4.321095 2.097159 2.425821 15 H 2.505731 5.108280 2.481044 2.151242 2.438143 16 H 4.126176 2.821840 3.982645 2.092210 3.041412 11 12 13 14 15 11 C 0.000000 12 H 1.083399 0.000000 13 C 2.474200 2.700910 0.000000 14 H 3.461014 3.765168 1.074354 0.000000 15 H 1.083589 1.755491 3.342620 4.240066 0.000000 16 H 2.722761 2.556948 1.070860 1.818168 3.717682 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): 4.5841583 3.7466825 2.3588321 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 229.9264786647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.671707540 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002646455 0.000475125 -0.000285647 2 1 0.000484915 0.000379271 0.000134108 3 6 0.017455331 0.000607317 0.002412223 4 1 0.001044887 -0.000292967 -0.000057593 5 6 -0.002510116 -0.001349098 0.000206574 6 1 -0.000139977 -0.000060940 0.000211381 7 1 0.002601628 0.000529009 0.000549569 8 1 -0.000202948 -0.000266959 0.000022906 9 6 -0.002645531 0.000469444 0.000288138 10 1 -0.000485011 0.000378322 -0.000133683 11 6 0.002513071 -0.001346548 -0.000207282 12 1 0.000203465 -0.000267150 -0.000022976 13 6 -0.017458812 0.000576306 -0.002413505 14 1 -0.002602642 0.000524277 -0.000549812 15 1 0.000140049 -0.000060756 -0.000211757 16 1 -0.001044765 -0.000294654 0.000057357 ------------------------------------------------------------------- Cartesian Forces: Max 0.017458812 RMS 0.003738904 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 = 0.006132388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 3.77027 # 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 1.422238 -0.027050 -0.289517 2 1 0 1.880495 0.030837 -1.261168 3 6 0 1.305655 -1.192886 0.312860 4 1 0 0.850371 -1.289238 1.277535 5 6 0 0.758740 1.221930 0.221101 6 1 0 1.236053 2.111701 -0.172579 7 1 0 1.669137 -2.102477 -0.128336 8 1 0 0.800794 1.267168 1.302831 9 6 0 -1.422221 -0.029532 0.289490 10 1 0 -1.880662 0.027550 1.261102 11 6 0 -0.760900 1.220623 -0.221082 12 1 0 -0.803036 1.265842 -1.302809 13 6 0 -1.303512 -1.195169 -0.312858 14 1 0 -1.665411 -2.105396 0.128329 15 1 0 -1.239755 2.109544 0.172644 16 1 0 -0.847995 -1.290732 -1.277500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317430 2.074971 0.000000 4 H 2.091842 3.041179 1.071058 0.000000 5 C 1.503633 2.207750 2.477674 2.725879 0.000000 6 H 2.150022 2.435226 3.340776 3.717253 1.083745 7 H 2.096267 2.424666 1.074304 1.818848 3.464478 8 H 2.144006 3.044398 2.699405 2.557012 1.083492 9 C 2.902792 3.649126 2.965678 2.779886 2.515437 10 H 3.649185 4.528593 3.541361 3.031953 3.078082 11 C 2.515445 3.078041 3.221920 3.337881 1.582666 12 H 2.765895 2.954372 3.619711 3.990034 2.182516 13 C 2.965596 3.541226 2.683147 2.679069 3.221857 14 H 3.745357 4.366651 3.113512 2.883739 4.117793 15 H 3.444537 4.014076 4.171908 4.140185 2.187279 16 H 2.779742 3.031744 2.678998 3.068005 3.337795 6 7 8 9 10 6 H 0.000000 7 H 4.236604 0.000000 8 H 1.754857 3.762548 0.000000 9 C 3.444532 3.745420 2.765879 0.000000 10 H 4.014105 4.366763 2.954420 1.075851 0.000000 11 C 2.187280 4.117848 2.182513 1.503634 2.207749 12 H 2.480076 4.340115 3.059678 2.144015 3.044386 13 C 4.171865 3.113502 3.619621 1.317431 2.074968 14 H 5.127665 3.344413 4.340024 2.096265 2.424658 15 H 2.499762 5.127705 2.480072 2.150022 2.435201 16 H 4.140127 2.883654 3.989920 2.091846 3.041178 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 C 2.477681 2.699455 0.000000 14 H 3.464481 3.762591 1.074304 0.000000 15 H 1.083745 1.754856 3.340794 4.236611 0.000000 16 H 2.725896 2.557095 1.071056 1.818846 3.717293 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): 4.5942092 3.6791771 2.3353422 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 229.4027326008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000112 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.674220129 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003015565 0.000502112 -0.000109902 2 1 0.000429964 0.000347270 0.000106763 3 6 0.015377369 0.000674704 0.001842968 4 1 0.001021146 -0.000257324 -0.000024659 5 6 -0.001601812 -0.001429861 0.000495640 6 1 -0.000098872 -0.000053192 0.000233803 7 1 0.002224751 0.000508067 0.000433491 8 1 -0.000171390 -0.000272377 0.000047145 9 6 -0.003015002 0.000495902 0.000111821 10 1 -0.000430116 0.000346427 -0.000106423 11 6 0.001604854 -0.001428572 -0.000496177 12 1 0.000171924 -0.000272513 -0.000047196 13 6 -0.015380560 0.000647414 -0.001843960 14 1 -0.002225728 0.000504034 -0.000433669 15 1 0.000098932 -0.000053081 -0.000234106 16 1 -0.001021023 -0.000259010 0.000024461 ------------------------------------------------------------------- Cartesian Forces: Max 0.015380560 RMS 0.003301238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006333264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.08457 # 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 1.428289 -0.025818 -0.289669 2 1 0 1.890129 0.038486 -1.259263 3 6 0 1.334005 -1.191486 0.316172 4 1 0 0.873055 -1.294575 1.277696 5 6 0 0.756057 1.219081 0.222273 6 1 0 1.233989 2.110675 -0.166903 7 1 0 1.718481 -2.094294 -0.120992 8 1 0 0.797002 1.260723 1.304270 9 6 0 -1.428272 -0.028312 0.289645 10 1 0 -1.890299 0.035180 1.259204 11 6 0 -0.758211 1.217775 -0.222255 12 1 0 -0.799232 1.259395 -1.304250 13 6 0 -1.331868 -1.193819 -0.316171 14 1 0 -1.714771 -2.097302 0.120980 15 1 0 -1.237690 2.108521 0.166962 16 1 0 -0.870677 -1.296106 -1.277664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075893 0.000000 3 C 1.317085 2.074633 0.000000 4 H 2.091569 3.040996 1.071275 0.000000 5 C 1.504577 2.207911 2.480659 2.728749 0.000000 6 H 2.148819 2.432640 3.338807 3.716567 1.083890 7 H 2.095533 2.423608 1.074243 1.819512 3.467354 8 H 2.143444 3.043106 2.697784 2.556568 1.083572 9 C 2.914713 3.662699 2.997307 2.806381 2.516311 10 H 3.662753 4.542502 3.576333 3.066712 3.078969 11 C 2.516318 3.078931 3.236018 3.350043 1.578169 12 H 2.764597 2.953863 3.630879 3.998218 2.179638 13 C 2.997232 3.576209 2.739844 2.722545 3.235961 14 H 3.786623 4.411573 3.186478 2.946050 4.136865 15 H 3.445484 4.012782 4.186397 4.155724 2.183848 16 H 2.806246 3.066518 2.722477 3.093618 3.349962 6 7 8 9 10 6 H 0.000000 7 H 4.233037 0.000000 8 H 1.754345 3.759871 0.000000 9 C 3.445480 3.786682 2.764583 0.000000 10 H 4.012809 4.411677 2.953909 1.075892 0.000000 11 C 2.183849 4.136915 2.179636 1.504578 2.207912 12 H 2.480367 4.357316 3.058159 2.143451 3.043094 13 C 4.186357 3.186468 3.630798 1.317086 2.074630 14 H 5.146371 3.441770 4.357237 2.095532 2.423602 15 H 2.494127 5.146408 2.480364 2.148820 2.432618 16 H 4.155667 2.945969 3.998114 2.091572 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 C 2.480664 2.697825 0.000000 14 H 3.467356 3.759908 1.074243 0.000000 15 H 1.083890 1.754345 3.338823 4.233045 0.000000 16 H 2.728761 2.556638 1.071274 1.819510 3.716602 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): 4.6062975 3.6099863 2.3111622 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 228.8579435870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.676435382 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.003141441 0.000523039 0.000013071 2 1 0.000373854 0.000318760 0.000083913 3 6 0.013518980 0.000716180 0.001381848 4 1 0.000972976 -0.000221214 -0.000004938 5 6 -0.001126435 -0.001468241 0.000684899 6 1 -0.000083301 -0.000047051 0.000251202 7 1 0.001889689 0.000470499 0.000330596 8 1 -0.000161602 -0.000274314 0.000061852 9 6 -0.003141175 0.000516721 -0.000011610 10 1 -0.000374047 0.000318026 -0.000083645 11 6 0.001129486 -0.001467498 -0.000685305 12 1 0.000162139 -0.000274372 -0.000061887 13 6 -0.013521899 0.000692195 -0.001382608 14 1 -0.001890595 0.000467082 -0.000330722 15 1 0.000083356 -0.000046964 -0.000251440 16 1 -0.000972866 -0.000222848 0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521899 RMS 0.002919524 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 = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006344678 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.39890 # 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 1.435211 -0.024388 -0.289621 2 1 0 1.899512 0.046482 -1.257632 3 6 0 1.362250 -1.189860 0.319002 4 1 0 0.897439 -1.299771 1.278164 5 6 0 0.753813 1.215800 0.223967 6 1 0 1.231936 2.109692 -0.160055 7 1 0 1.766124 -2.085655 -0.114926 8 1 0 0.792785 1.253388 1.306257 9 6 0 -1.435193 -0.026896 0.289601 10 1 0 -1.899687 0.043158 1.257579 11 6 0 -0.755960 1.214496 -0.223949 12 1 0 -0.795000 1.252059 -1.306238 13 6 0 -1.360119 -1.192244 -0.319002 14 1 0 -1.762431 -2.088749 0.114911 15 1 0 -1.235636 2.107541 0.160108 16 1 0 -0.895058 -1.301344 -1.278135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316840 2.074360 0.000000 4 H 2.091351 3.040857 1.071504 0.000000 5 C 1.505371 2.207955 2.483229 2.731311 0.000000 6 H 2.147651 2.430467 3.336693 3.715482 1.084029 7 H 2.094957 2.422722 1.074178 1.820145 3.469759 8 H 2.142953 3.042203 2.696001 2.555458 1.083644 9 C 2.928263 3.676897 3.029692 2.835250 2.518005 10 H 3.676946 4.556338 3.611300 3.102869 3.079692 11 C 2.518011 3.079658 3.250005 3.363274 1.574816 12 H 2.763452 2.952316 3.641167 4.006909 2.177536 13 C 3.029624 3.611186 2.796131 2.767502 3.249954 14 H 3.827551 4.455661 3.257803 3.008413 4.154927 15 H 3.446854 4.010874 4.200846 4.172509 2.181098 16 H 2.835125 3.102689 2.767438 3.122132 3.363198 6 7 8 9 10 6 H 0.000000 7 H 4.229461 0.000000 8 H 1.753905 3.757175 0.000000 9 C 3.446850 3.827606 2.763440 0.000000 10 H 4.010899 4.455759 2.952360 1.075939 0.000000 11 C 2.181099 4.154972 2.177534 1.505372 2.207956 12 H 2.481479 4.372518 3.057154 2.142959 3.042192 13 C 4.200809 3.257795 3.641096 1.316841 2.074358 14 H 5.164180 3.536033 4.372449 2.094956 2.422717 15 H 2.488257 5.164214 2.481476 2.147652 2.430449 16 H 4.172455 3.008337 4.006813 2.091353 3.040857 11 12 13 14 15 11 C 0.000000 12 H 1.083644 0.000000 13 C 2.483232 2.696036 0.000000 14 H 3.469761 3.757205 1.074178 0.000000 15 H 1.084028 1.753904 3.336708 4.229468 0.000000 16 H 2.731320 2.555517 1.071503 1.820143 3.715512 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): 4.6203541 3.5404993 2.2867671 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 228.3080950220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678388128 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.003078734 0.000534072 0.000097887 2 1 0.000315994 0.000292776 0.000064841 3 6 0.011864254 0.000737261 0.001012121 4 1 0.000912897 -0.000188526 0.000006609 5 6 -0.000864678 -0.001469920 0.000826020 6 1 -0.000076572 -0.000043038 0.000266369 7 1 0.001601388 0.000428095 0.000243417 8 1 -0.000161666 -0.000274925 0.000071465 9 6 -0.003078700 0.000527972 -0.000096786 10 1 -0.000316212 0.000292154 -0.000064631 11 6 0.000867673 -0.001469388 -0.000826327 12 1 0.000162199 -0.000274905 -0.000071489 13 6 -0.011866919 0.000716206 -0.001012698 14 1 -0.001602213 0.000425206 -0.000243502 15 1 0.000076625 -0.000042959 -0.000266552 16 1 -0.000912804 -0.000190080 -0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866919 RMS 0.002580048 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006290874 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.71325 # 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 1.442733 -0.022757 -0.289396 2 1 0 1.908376 0.054840 -1.256302 3 6 0 1.390364 -1.188019 0.321370 4 1 0 0.923326 -1.304817 1.278894 5 6 0 0.751779 1.212110 0.226209 6 1 0 1.229807 2.108741 -0.151879 7 1 0 1.812068 -2.076648 -0.110168 8 1 0 0.787906 1.245072 1.308816 9 6 0 -1.442716 -0.025280 0.289379 10 1 0 -1.908557 0.051498 1.256254 11 6 0 -0.753919 1.210807 -0.226191 12 1 0 -0.790105 1.243745 -1.308797 13 6 0 -1.388240 -1.190453 -0.321372 14 1 0 -1.808393 -2.079824 0.110151 15 1 0 -1.233506 2.106592 0.151928 16 1 0 -0.920943 -1.306434 -1.278869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.091171 3.040759 1.071737 0.000000 5 C 1.506042 2.207902 2.485450 2.733587 0.000000 6 H 2.146517 2.428728 3.334422 3.713950 1.084163 7 H 2.094516 2.422011 1.074114 1.820736 3.471785 8 H 2.142539 3.041700 2.694056 2.553658 1.083711 9 C 2.942925 3.691256 3.062569 2.866097 2.520106 10 H 3.691300 4.569675 3.645997 3.140010 3.079838 11 C 2.520111 3.079806 3.263762 3.377395 1.572194 12 H 2.762024 2.949246 3.650393 4.015864 2.175926 13 C 3.062506 3.645892 2.851976 2.813764 3.263715 14 H 3.867943 4.498706 3.327458 3.070648 4.171904 15 H 3.448355 4.008020 4.215195 4.190428 2.178755 16 H 2.865981 3.139844 2.813703 3.153328 3.377325 6 7 8 9 10 6 H 0.000000 7 H 4.225903 0.000000 8 H 1.753519 3.754497 0.000000 9 C 3.448352 3.867993 2.762014 0.000000 10 H 4.008044 4.498797 2.949288 1.075989 0.000000 11 C 2.178756 4.171944 2.175924 1.506043 2.207902 12 H 2.483289 4.385548 3.056472 2.142543 3.041690 13 C 4.215161 3.327450 3.650330 1.316667 2.074145 14 H 5.181062 3.627160 4.385488 2.094515 2.422007 15 H 2.481978 5.181092 2.483287 2.146518 2.428712 16 H 4.190376 3.070577 4.015777 2.091173 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.083711 0.000000 13 C 2.485453 2.694085 0.000000 14 H 3.471786 3.754522 1.074114 0.000000 15 H 1.084162 1.753518 3.334436 4.225911 0.000000 16 H 2.733593 2.553709 1.071736 1.820735 3.713976 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): 4.6362701 3.4716559 2.2624923 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 227.7636478001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000122 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.680108371 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002887704 0.000532104 0.000157070 2 1 0.000257238 0.000268014 0.000048695 3 6 0.010396515 0.000741681 0.000718255 4 1 0.000848915 -0.000160114 0.000013322 5 6 -0.000710639 -0.001438480 0.000938872 6 1 -0.000071820 -0.000041030 0.000279826 7 1 0.001356168 0.000386142 0.000171081 8 1 -0.000165363 -0.000274369 0.000077414 9 6 -0.002887839 0.000526437 -0.000156248 10 1 -0.000257470 0.000267504 -0.000048531 11 6 0.000713519 -0.001438009 -0.000939104 12 1 0.000165889 -0.000274279 -0.000077428 13 6 -0.010398944 0.000723224 -0.000718689 14 1 -0.001356911 0.000383702 -0.000171135 15 1 0.000071876 -0.000040954 -0.000279965 16 1 -0.000848837 -0.000161574 -0.000013434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010398944 RMS 0.002276375 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 = 0.006260757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.02761 # 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 1.450607 -0.020932 -0.289008 2 1 0 1.916426 0.063544 -1.255311 3 6 0 1.418333 -1.185975 0.323298 4 1 0 0.950617 -1.309723 1.279879 5 6 0 0.749821 1.208042 0.229043 6 1 0 1.227606 2.107808 -0.142216 7 1 0 1.856374 -2.067324 -0.106739 8 1 0 0.782201 1.235691 1.311981 9 6 0 -1.450591 -0.023469 0.288993 10 1 0 -1.916616 0.060186 1.255268 11 6 0 -0.751953 1.206741 -0.229027 12 1 0 -0.784382 1.234368 -1.311964 13 6 0 -1.416216 -1.188459 -0.323302 14 1 0 -1.852717 -2.070579 0.106720 15 1 0 -1.231304 2.105662 0.142261 16 1 0 -0.948232 -1.311387 -1.279857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.091023 3.040696 1.071969 0.000000 5 C 1.506604 2.207748 2.487390 2.735638 0.000000 6 H 2.145416 2.427442 3.331979 3.711953 1.084293 7 H 2.094180 2.421450 1.074052 1.821281 3.473504 8 H 2.142203 3.041609 2.691956 2.551182 1.083775 9 C 2.958216 3.705300 3.095694 2.898638 2.522306 10 H 3.705341 4.582055 3.680131 3.177779 3.079057 11 C 2.522310 3.079027 3.277239 3.392363 1.570081 12 H 2.759962 2.944216 3.658428 4.024956 2.174666 13 C 3.095637 3.680035 2.907364 2.861257 3.277196 14 H 3.907634 4.540490 3.395467 3.132712 4.187783 15 H 3.449788 4.003956 4.229447 4.209490 2.176720 16 H 2.898531 3.177626 2.861200 3.187143 3.392298 6 7 8 9 10 6 H 0.000000 7 H 4.222362 0.000000 8 H 1.753186 3.751870 0.000000 9 C 3.449786 3.907680 2.759955 0.000000 10 H 4.003979 4.540574 2.944255 1.076041 0.000000 11 C 2.176720 4.187819 2.174665 1.506604 2.207749 12 H 2.485820 4.396286 3.056022 2.142207 3.041600 13 C 4.229416 3.395459 3.658372 1.316543 2.073981 14 H 5.197045 3.715229 4.396234 2.094180 2.421447 15 H 2.475312 5.197073 2.485819 2.145417 2.427428 16 H 4.209441 3.132645 4.024876 2.091024 3.040696 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 C 2.487391 2.691980 0.000000 14 H 3.473505 3.751891 1.074052 0.000000 15 H 1.084293 1.753186 3.331992 4.222370 0.000000 16 H 2.735642 2.551224 1.071969 1.821280 3.711976 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): 4.6538995 3.4041106 2.2385798 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 227.2314883111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000112 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.681622752 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.002619986 0.000516686 0.000199575 2 1 0.000199425 0.000243680 0.000035177 3 6 0.009098654 0.000733648 0.000487320 4 1 0.000785490 -0.000135498 0.000017000 5 6 -0.000614761 -0.001380101 0.001027783 6 1 -0.000067294 -0.000040838 0.000290734 7 1 0.001148226 0.000346652 0.000111858 8 1 -0.000169491 -0.000272031 0.000079766 9 6 -0.002620235 0.000511578 -0.000198963 10 1 -0.000199659 0.000243280 -0.000035051 11 6 0.000617482 -0.001379628 -0.001027961 12 1 0.000170005 -0.000271885 -0.000079774 13 6 -0.009100864 0.000717492 -0.000487647 14 1 -0.001148891 0.000344590 -0.000111890 15 1 0.000067354 -0.000040764 -0.000290838 16 1 -0.000785426 -0.000136860 -0.000017091 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100864 RMS 0.002004849 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 = 0.006316652 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.34196 # 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 1.458611 -0.018926 -0.288461 2 1 0 1.923376 0.072551 -1.254696 3 6 0 1.446141 -1.183737 0.324815 4 1 0 0.979268 -1.314495 1.281131 5 6 0 0.747849 1.203633 0.232509 6 1 0 1.225364 2.106875 -0.130942 7 1 0 1.899104 -2.057720 -0.104651 8 1 0 0.775554 1.225188 1.315776 9 6 0 -1.458596 -0.021478 0.288448 10 1 0 -1.923574 0.069180 1.254657 11 6 0 -0.749972 1.202334 -0.232493 12 1 0 -0.777715 1.223872 -1.315759 13 6 0 -1.444030 -1.186271 -0.324820 14 1 0 -1.895466 -2.061051 0.104630 15 1 0 -1.229062 2.104731 0.130984 16 1 0 -0.976881 -1.316209 -1.281111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.090906 3.040666 1.072197 0.000000 5 C 1.507064 2.207485 2.489110 2.737541 0.000000 6 H 2.144352 2.426627 3.329352 3.709486 1.084419 7 H 2.093920 2.421001 1.073994 1.821777 3.474980 8 H 2.141953 3.041939 2.689723 2.548076 1.083835 9 C 2.973706 3.718585 3.128845 2.932660 2.524367 10 H 3.718622 4.593026 3.713407 3.215859 3.077056 11 C 2.524370 3.077028 3.290416 3.408189 1.568342 12 H 2.756998 2.936863 3.665188 4.034121 2.173681 13 C 3.128792 3.713318 2.962284 2.909965 3.290378 14 H 3.946470 4.580784 3.461864 3.194620 4.202574 15 H 3.451005 3.998466 4.243619 4.229736 2.174962 16 H 2.932562 3.215719 2.909912 3.223602 3.408129 6 7 8 9 10 6 H 0.000000 7 H 4.218823 0.000000 8 H 1.752910 3.749328 0.000000 9 C 3.451003 3.946512 2.756992 0.000000 10 H 3.998487 4.580861 2.936900 1.076097 0.000000 11 C 2.174963 4.202606 2.173680 1.507065 2.207486 12 H 2.489139 4.404655 3.055752 2.141956 3.041931 13 C 4.243591 3.461856 3.665138 1.316454 2.073853 14 H 5.212167 3.800339 4.404610 2.093920 2.420999 15 H 2.468363 5.212192 2.489138 2.144353 2.426615 16 H 4.229690 3.194557 4.034049 2.090907 3.040666 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 C 2.489111 2.689744 0.000000 14 H 3.474980 3.749345 1.073994 0.000000 15 H 1.084419 1.752909 3.329364 4.218831 0.000000 16 H 2.737543 2.548112 1.072197 1.821776 3.709506 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): 4.6730864 3.3383289 2.2152100 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 226.7163800334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682955199 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.03D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002315782 0.000488974 0.000230730 2 1 0.000144788 0.000219444 0.000024463 3 6 0.007953665 0.000717482 0.000309038 4 1 0.000724641 -0.000113811 0.000018381 5 6 -0.000551788 -0.001302324 0.001091076 6 1 -0.000063082 -0.000042339 0.000297820 7 1 0.000972052 0.000310386 0.000064284 8 1 -0.000172158 -0.000267233 0.000078216 9 6 -0.002316098 0.000484477 -0.000230272 10 1 -0.000145014 0.000219147 -0.000024366 11 6 0.000554319 -0.001301825 -0.001091215 12 1 0.000172657 -0.000267044 -0.000078219 13 6 -0.007955676 0.000703363 -0.000309284 14 1 -0.000972645 0.000308644 -0.000064301 15 1 0.000063148 -0.000042267 -0.000297898 16 1 -0.000724590 -0.000115074 -0.000018453 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955676 RMS 0.001762785 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 = 0.006526556 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.65632 # 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 1.466559 -0.016760 -0.287757 2 1 0 1.928983 0.081794 -1.254484 3 6 0 1.473772 -1.181310 0.325954 4 1 0 1.009248 -1.319123 1.282670 5 6 0 0.745801 1.198920 0.236622 6 1 0 1.223110 2.105919 -0.118002 7 1 0 1.940324 -2.047860 -0.103888 8 1 0 0.767906 1.213548 1.320191 9 6 0 -1.466547 -0.019328 0.287745 10 1 0 -1.929191 0.078412 1.254449 11 6 0 -0.747915 1.197623 -0.236606 12 1 0 -0.770046 1.212241 -1.320175 13 6 0 -1.471668 -1.183893 -0.325959 14 1 0 -1.936704 -2.051265 0.103867 15 1 0 -1.226806 2.103778 0.118041 16 1 0 -1.006859 -1.320890 -1.282654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.090819 3.040664 1.072418 0.000000 5 C 1.507430 2.207099 2.490666 2.739373 0.000000 6 H 2.143327 2.426299 3.326530 3.706553 1.084540 7 H 2.093712 2.420626 1.073938 1.822225 3.476264 8 H 2.141792 3.042683 2.687397 2.544421 1.083893 9 C 2.989033 3.730727 3.161825 2.967980 2.526109 10 H 3.730761 4.602203 3.745552 3.253971 3.073613 11 C 2.526112 3.073587 3.303285 3.424885 1.566888 12 H 2.752950 2.926941 3.670633 4.043327 2.172922 13 C 3.161777 3.745471 3.016722 2.959885 3.303251 14 H 3.984317 4.619372 3.526683 3.256416 4.216298 15 H 3.451893 3.991397 4.257717 4.251182 2.173478 16 H 2.967890 3.253842 2.959836 3.262756 3.424830 6 7 8 9 10 6 H 0.000000 7 H 4.215267 0.000000 8 H 1.752693 3.746912 0.000000 9 C 3.451892 3.984355 2.752946 0.000000 10 H 3.991417 4.619444 2.926976 1.076155 0.000000 11 C 2.173478 4.216326 2.172921 1.507430 2.207100 12 H 2.493301 4.410637 3.055623 2.141794 3.042675 13 C 4.257692 3.526676 3.670590 1.316385 2.073749 14 H 5.226455 3.882592 4.410597 2.093711 2.420624 15 H 2.461261 5.226477 2.493301 2.143328 2.426288 16 H 4.251140 3.256357 4.043262 2.090820 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.083893 0.000000 13 C 2.490667 2.687415 0.000000 14 H 3.476265 3.746926 1.073938 0.000000 15 H 1.084540 1.752693 3.326541 4.215275 0.000000 16 H 2.739375 2.544453 1.072418 1.822224 3.706572 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): 4.6936909 3.2746298 2.1925161 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 226.2216871198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684127181 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.002004972 0.000450644 0.000253074 2 1 0.000095477 0.000195250 0.000016878 3 6 0.006945203 0.000696790 0.000175346 4 1 0.000666893 -0.000094222 0.000017653 5 6 -0.000506962 -0.001212200 0.001125477 6 1 -0.000059634 -0.000045366 0.000299870 7 1 0.000822933 0.000277670 0.000027356 8 1 -0.000172099 -0.000259451 0.000072590 9 6 -0.002005317 0.000446761 -0.000252728 10 1 -0.000095687 0.000195044 -0.000016804 11 6 0.000509287 -0.001211672 -0.001125589 12 1 0.000172578 -0.000259234 -0.000072590 13 6 -0.006947035 0.000684469 -0.000175532 14 1 -0.000823460 0.000276198 -0.000027363 15 1 0.000059708 -0.000045294 -0.000299929 16 1 -0.000666856 -0.000095387 -0.000017710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947035 RMS 0.001547720 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006985336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.97067 # 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 1.474308 -0.014466 -0.286895 2 1 0 1.933086 0.091183 -1.254680 3 6 0 1.501210 -1.178695 0.326758 4 1 0 1.040509 -1.323578 1.284515 5 6 0 0.743638 1.193939 0.241365 6 1 0 1.220853 2.104906 -0.103433 7 1 0 1.980107 -2.037765 -0.104390 8 1 0 0.759264 1.200809 1.325178 9 6 0 -1.474298 -0.017049 0.286885 10 1 0 -1.933304 0.087792 1.254648 11 6 0 -0.745743 1.192644 -0.241349 12 1 0 -0.761381 1.199512 -1.325163 13 6 0 -1.499112 -1.181327 -0.326764 14 1 0 -1.976507 -2.041241 0.104369 15 1 0 -1.224548 2.102768 0.103470 16 1 0 -1.038118 -1.325399 -1.284502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073656 0.000000 4 H 2.090762 3.040683 1.072630 0.000000 5 C 1.507707 2.206582 2.492107 2.741201 0.000000 6 H 2.142343 2.426463 3.323507 3.703164 1.084657 7 H 2.093533 2.420288 1.073887 1.822626 3.477400 8 H 2.141719 3.043812 2.685026 2.540330 1.083948 9 C 3.003915 3.741444 3.194473 3.004420 2.527411 10 H 3.741475 4.609307 3.776355 3.291872 3.068604 11 C 2.527413 3.068579 3.315839 3.442431 1.565654 12 H 2.747735 2.914363 3.674782 4.052556 2.172354 13 C 3.194430 3.776280 3.070672 3.011002 3.315809 14 H 4.021073 4.656088 3.589980 3.318158 4.228989 15 H 3.452374 3.982675 4.271722 4.273780 2.172267 16 H 3.004338 3.291754 3.010957 3.304624 3.442381 6 7 8 9 10 6 H 0.000000 7 H 4.211673 0.000000 8 H 1.752537 3.744660 0.000000 9 C 3.452373 4.021107 2.747731 0.000000 10 H 3.982694 4.656154 2.914396 1.076218 0.000000 11 C 2.172267 4.229014 2.172354 1.507707 2.206583 12 H 2.498322 4.414296 3.055596 2.141721 3.043806 13 C 4.271699 3.589973 3.674744 1.316329 2.073656 14 H 5.239926 3.962119 4.414261 2.093533 2.420287 15 H 2.454140 5.239946 2.498322 2.142344 2.426454 16 H 4.273742 3.318103 4.052497 2.090763 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 C 2.492107 2.685040 0.000000 14 H 3.477400 3.744672 1.073887 0.000000 15 H 1.084657 1.752537 3.323517 4.211680 0.000000 16 H 2.741202 2.540357 1.072630 1.822625 3.703181 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): 4.7156069 3.2131976 2.1705836 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 225.7495552104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.685157705 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-15 9.98D-09. 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 0.001708702 0.000403433 0.000267488 2 1 0.000053222 0.000171176 0.000012597 3 6 0.006057789 0.000674054 0.000079784 4 1 0.000611983 -0.000076107 0.000014912 5 6 -0.000470695 -0.001115402 0.001128176 6 1 -0.000057224 -0.000049586 0.000295931 7 1 0.000696844 0.000248593 0.000000310 8 1 -0.000168470 -0.000248345 0.000063104 9 6 -0.001709043 0.000400128 -0.000267223 10 1 -0.000053412 0.000171049 -0.000012542 11 6 0.000472809 -0.001114855 -0.001128268 12 1 0.000168924 -0.000248113 -0.000063102 13 6 -0.006059463 0.000663319 -0.000079924 14 1 -0.000697313 0.000247348 -0.000000311 15 1 0.000057307 -0.000049514 -0.000295977 16 1 -0.000611960 -0.000077176 -0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059463 RMS 0.001357084 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 = 0.007804930 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.28503 # 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 1.481761 -0.012081 -0.285883 2 1 0 1.935627 0.100605 -1.255261 3 6 0 1.528447 -1.175883 0.327286 4 1 0 1.072976 -1.327801 1.286677 5 6 0 0.741341 1.188721 0.246677 6 1 0 1.218587 2.103796 -0.087381 7 1 0 2.018559 -2.027445 -0.106034 8 1 0 0.749708 1.187063 1.330643 9 6 0 -1.481754 -0.014678 0.285873 10 1 0 -1.935856 0.097208 1.255234 11 6 0 -0.743436 1.187429 -0.246662 12 1 0 -0.751800 1.185781 -1.330628 13 6 0 -1.526357 -1.178563 -0.327293 14 1 0 -2.014978 -2.030989 0.106012 15 1 0 -1.222280 2.101661 0.087416 16 1 0 -1.070582 -1.329680 -1.286666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073565 0.000000 4 H 2.090734 3.040717 1.072830 0.000000 5 C 1.507901 2.205931 2.493468 2.743076 0.000000 6 H 2.141401 2.427110 3.320279 3.699338 1.084768 7 H 2.093367 2.419958 1.073840 1.822984 3.478420 8 H 2.141729 3.045274 2.682662 2.535938 1.083999 9 C 3.018167 3.750583 3.226673 3.041799 2.528212 10 H 3.750612 4.614214 3.805685 3.329370 3.062021 11 C 2.528214 3.061998 3.328079 3.460760 1.564592 12 H 2.741379 2.899232 3.677724 4.061795 2.171950 13 C 3.226634 3.805618 3.124149 3.063282 3.328052 14 H 4.056693 4.690846 3.651853 3.379926 4.240709 15 H 3.452405 3.972327 4.285596 4.297399 2.171321 16 H 3.041725 3.329263 3.063241 3.349169 3.460715 6 7 8 9 10 6 H 0.000000 7 H 4.208022 0.000000 8 H 1.752438 3.742604 0.000000 9 C 3.452404 4.056724 2.741377 0.000000 10 H 3.972344 4.690905 2.899262 1.076284 0.000000 11 C 2.171321 4.240731 2.171950 1.507902 2.205932 12 H 2.504164 4.415805 3.055632 2.141731 3.045268 13 C 4.285575 3.651846 3.677691 1.316279 2.073565 14 H 5.252598 4.039108 4.415775 2.093367 2.419957 15 H 2.447119 5.252616 2.504164 2.141402 2.427101 16 H 4.297364 3.379876 4.061743 2.090734 3.040717 11 12 13 14 15 11 C 0.000000 12 H 1.083999 0.000000 13 C 2.493468 2.682674 0.000000 14 H 3.478420 3.742614 1.073840 0.000000 15 H 1.084767 1.752437 3.320289 4.208029 0.000000 16 H 2.743076 2.535961 1.072830 1.822983 3.699353 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): 4.7387718 3.1540790 2.1494444 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 225.3008171502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000025 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686063230 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.001440553 0.000349043 0.000274151 2 1 0.000019130 0.000147367 0.000011435 3 6 0.005276749 0.000650657 0.000016889 4 1 0.000559314 -0.000059083 0.000010442 5 6 -0.000436535 -0.001016094 0.001097951 6 1 -0.000055801 -0.000054453 0.000285427 7 1 0.000590288 0.000223020 -0.000017645 8 1 -0.000160825 -0.000233779 0.000050491 9 6 -0.001440862 0.000346257 -0.000273943 10 1 -0.000019295 0.000147303 -0.000011394 11 6 0.000438440 -0.001015544 -0.001098030 12 1 0.000161249 -0.000233546 -0.000050488 13 6 -0.005278287 0.000641320 -0.000016997 14 1 -0.000590705 0.000221967 0.000017647 15 1 0.000055894 -0.000054378 -0.000285462 16 1 -0.000559306 -0.000060058 -0.000010473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278287 RMS 0.001188103 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 = 0.009070795 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.59940 # 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 1.488875 -0.009652 -0.284730 2 1 0 1.936657 0.109934 -1.256186 3 6 0 1.555494 -1.172861 0.327613 4 1 0 1.106544 -1.331715 1.289160 5 6 0 0.738913 1.183294 0.252456 6 1 0 1.216286 2.102542 -0.070103 7 1 0 2.055825 -2.016902 -0.108628 8 1 0 0.739395 1.172465 1.336448 9 6 0 -1.488870 -0.012262 0.284722 10 1 0 -1.936897 0.106534 1.256161 11 6 0 -0.740997 1.182005 -0.252442 12 1 0 -0.741460 1.171197 -1.336434 13 6 0 -1.553411 -1.175589 -0.327620 14 1 0 -2.052264 -2.020513 0.108606 15 1 0 -1.219977 2.100410 0.070136 16 1 0 -1.104148 -1.333652 -1.289152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073468 0.000000 4 H 2.090732 3.040761 1.073016 0.000000 5 C 1.508023 2.205151 2.494779 2.745028 0.000000 6 H 2.140498 2.428211 3.316852 3.695099 1.084871 7 H 2.093203 2.419613 1.073798 1.823301 3.479353 8 H 2.141807 3.046992 2.680358 2.531393 1.084046 9 C 3.031707 3.758133 3.258371 3.079939 2.528520 10 H 3.758159 4.616960 3.833516 3.366330 3.053980 11 C 2.528521 3.053960 3.340020 3.479760 1.563668 12 H 2.734022 2.881845 3.679627 4.071048 2.171687 13 C 3.258336 3.833455 3.177205 3.116683 3.339996 14 H 4.091203 4.723659 3.712465 3.441833 4.251558 15 H 3.451981 3.960488 4.299283 4.321828 2.170621 16 H 3.079872 3.366233 3.116645 3.396300 3.479720 6 7 8 9 10 6 H 0.000000 7 H 4.204299 0.000000 8 H 1.752386 3.740761 0.000000 9 C 3.451980 4.091231 2.734021 0.000000 10 H 3.960503 4.723713 2.881873 1.076353 0.000000 11 C 2.170621 4.251577 2.171687 1.508023 2.205152 12 H 2.510730 4.415460 3.055688 2.141809 3.046986 13 C 4.299265 3.712459 3.679598 1.316229 2.073467 14 H 5.264498 4.113830 4.415434 2.093203 2.419612 15 H 2.440297 5.264513 2.510731 2.140499 2.428203 16 H 4.321797 3.441787 4.071001 2.090732 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084046 0.000000 13 C 2.494779 2.680368 0.000000 14 H 3.479353 3.740770 1.073798 0.000000 15 H 1.084871 1.752385 3.316860 4.204306 0.000000 16 H 2.745028 2.531412 1.073016 1.823301 3.695114 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): 4.7631721 3.0971838 2.1290713 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 224.8748676869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686857644 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001207491 0.000289089 0.000273138 2 1 -0.000006495 0.000123973 0.000012765 3 6 0.004588168 0.000627213 -0.000018263 4 1 0.000508358 -0.000042936 0.000004841 5 6 -0.000400265 -0.000917141 0.001035913 6 1 -0.000055005 -0.000059207 0.000268267 7 1 0.000500085 0.000200570 -0.000027541 8 1 -0.000149152 -0.000215861 0.000035959 9 6 -0.001207749 0.000286752 -0.000272974 10 1 0.000006357 0.000123957 -0.000012736 11 6 0.000401968 -0.000916607 -0.001035982 12 1 0.000149541 -0.000215637 -0.000035955 13 6 -0.004589587 0.000619108 0.000018181 14 1 -0.000500457 0.000199679 0.000027545 15 1 0.000055107 -0.000059130 -0.000268295 16 1 -0.000508365 -0.000043820 -0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589587 RMS 0.001037880 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 = 0.010807917 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.91377 # 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 1.495652 -0.007232 -0.283460 2 1 0 1.936319 0.119024 -1.257400 3 6 0 1.582384 -1.169608 0.327835 4 1 0 1.141099 -1.335213 1.291979 5 6 0 0.736377 1.177683 0.258562 6 1 0 1.213917 2.101095 -0.051956 7 1 0 2.092093 -2.006136 -0.111916 8 1 0 0.728552 1.157214 1.342428 9 6 0 -1.495650 -0.009856 0.283452 10 1 0 -1.936570 0.115623 1.257378 11 6 0 -0.738451 1.176398 -0.258548 12 1 0 -0.730590 1.155963 -1.342414 13 6 0 -1.580309 -1.172384 -0.327843 14 1 0 -2.088552 -2.009810 0.111894 15 1 0 -1.217606 2.098966 0.051987 16 1 0 -1.138702 -1.337211 -1.291973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073357 0.000000 4 H 2.090753 3.040807 1.073187 0.000000 5 C 1.508082 2.204260 2.496057 2.747071 0.000000 6 H 2.139629 2.429725 3.313232 3.690484 1.084967 7 H 2.093032 2.419236 1.073761 1.823581 3.480219 8 H 2.141936 3.048876 2.678158 2.526843 1.084087 9 C 3.044550 3.764206 3.289573 3.118677 2.528402 10 H 3.764230 4.617726 3.859910 3.402671 3.044709 11 C 2.528402 3.044691 3.351696 3.499290 1.562857 12 H 2.725906 2.862669 3.680742 4.080344 2.171541 13 C 3.289542 3.859855 3.229945 3.171182 3.351674 14 H 4.124699 4.754628 3.772047 3.504044 4.261672 15 H 3.451140 3.947393 4.312727 4.346798 2.170135 16 H 3.118616 3.402583 3.171148 3.445911 3.499254 6 7 8 9 10 6 H 0.000000 7 H 4.200492 0.000000 8 H 1.752369 3.739137 0.000000 9 C 3.451139 4.124724 2.725905 0.000000 10 H 3.947407 4.754677 2.862695 1.076423 0.000000 11 C 2.170135 4.261690 2.171541 1.508082 2.204261 12 H 2.517868 4.413676 3.055728 2.141937 3.048872 13 C 4.312710 3.772042 3.680716 1.316177 2.073357 14 H 5.275669 4.186633 4.413653 2.093032 2.419235 15 H 2.433744 5.275683 2.517869 2.139629 2.429718 16 H 4.346770 3.504002 4.080302 2.090753 3.040807 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 C 2.496057 2.678167 0.000000 14 H 3.480219 3.739144 1.073761 0.000000 15 H 1.084967 1.752368 3.313239 4.200498 0.000000 16 H 2.747071 2.526860 1.073187 1.823580 3.690497 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): 4.7888405 3.0423002 2.1093817 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 224.4696966987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.687552429 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.73D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 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 0.001010739 0.000225168 0.000264682 2 1 -0.000024069 0.000101139 0.000015674 3 6 0.003978970 0.000603879 -0.000030383 4 1 0.000458707 -0.000027583 -0.000001108 5 6 -0.000359735 -0.000820359 0.000945651 6 1 -0.000054244 -0.000063031 0.000244952 7 1 0.000423484 0.000180674 -0.000030661 8 1 -0.000133871 -0.000195022 0.000021021 9 6 -0.001010927 0.000223208 -0.000264551 10 1 0.000023959 0.000101156 -0.000015654 11 6 0.000361247 -0.000819861 -0.000945711 12 1 0.000134220 -0.000194817 -0.000021017 13 6 -0.003980286 0.000596863 0.000030319 14 1 -0.000423817 0.000179919 0.000030665 15 1 0.000054353 -0.000062953 -0.000244975 16 1 -0.000458730 -0.000028379 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980286 RMS 0.000903610 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 = 0.012970777 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.22815 # 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 1.502132 -0.004885 -0.282103 2 1 0 1.934812 0.127705 -1.258856 3 6 0 1.609175 -1.166095 0.328068 4 1 0 1.176537 -1.338162 1.295168 5 6 0 0.733776 1.171908 0.264824 6 1 0 1.211446 2.099407 -0.033376 7 1 0 2.127578 -1.995141 -0.115589 8 1 0 0.717462 1.141552 1.348399 9 6 0 -1.502133 -0.007521 0.282097 10 1 0 -1.935073 0.124305 1.258838 11 6 0 -0.735839 1.170626 -0.264810 12 1 0 -0.719472 1.140318 -1.348386 13 6 0 -1.607107 -1.168919 -0.328077 14 1 0 -2.124057 -1.998878 0.115568 15 1 0 -1.215132 2.097282 0.033405 16 1 0 -1.174140 -1.340222 -1.295164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316122 2.073231 0.000000 4 H 2.090795 3.040853 1.073342 0.000000 5 C 1.508092 2.203281 2.497315 2.749199 0.000000 6 H 2.138786 2.431598 3.309431 3.685529 1.085055 7 H 2.092851 2.418820 1.073727 1.823824 3.481034 8 H 2.142093 3.050837 2.676091 2.522413 1.084122 9 C 3.056785 3.769006 3.320338 3.157878 2.527971 10 H 3.769027 4.616796 3.884991 3.438350 3.034516 11 C 2.527972 3.034500 3.363162 3.519195 1.562141 12 H 2.717347 2.842292 3.681390 4.089754 2.171491 13 C 3.320310 3.884942 3.282530 3.226800 3.363143 14 H 4.157331 4.783912 3.830888 3.566781 4.271226 15 H 3.449953 3.933360 4.325871 4.372002 2.169819 16 H 3.157824 3.438272 3.226770 3.497929 3.519163 6 7 8 9 10 6 H 0.000000 7 H 4.196591 0.000000 8 H 1.752371 3.737717 0.000000 9 C 3.449953 4.157353 2.717346 0.000000 10 H 3.933373 4.783956 2.842315 1.076494 0.000000 11 C 2.169819 4.271241 2.171491 1.508092 2.203282 12 H 2.525380 4.410961 3.055720 2.142093 3.050833 13 C 4.325857 3.830883 3.681367 1.316122 2.073231 14 H 5.286180 4.257916 4.410942 2.092851 2.418820 15 H 2.427498 5.286192 2.525381 2.138787 2.431591 16 H 4.371977 3.566743 4.089718 2.090795 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.084123 0.000000 13 C 2.497314 2.676098 0.000000 14 H 3.481033 3.737723 1.073727 0.000000 15 H 1.085055 1.752371 3.309438 4.196596 0.000000 16 H 2.749199 2.522427 1.073342 1.823824 3.685541 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): 4.8158503 2.9891299 2.0902507 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 224.0821712591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 -0.000027 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688157049 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.66D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847206 0.000158770 0.000249400 2 1 -0.000034762 0.000078982 0.000019138 3 6 0.003437262 0.000580709 -0.000024141 4 1 0.000410347 -0.000012973 -0.000006588 5 6 -0.000314459 -0.000726860 0.000833189 6 1 -0.000052869 -0.000065158 0.000216576 7 1 0.000357983 0.000162661 -0.000028534 8 1 -0.000115816 -0.000171979 0.000007226 9 6 -0.000847315 0.000157123 -0.000249295 10 1 0.000034682 0.000079020 -0.000019126 11 6 0.000315790 -0.000726413 -0.000833242 12 1 0.000116123 -0.000171799 -0.000007221 13 6 -0.003438488 0.000574660 0.000024094 14 1 -0.000358281 0.000162023 0.000028539 15 1 0.000052982 -0.000065081 -0.000216595 16 1 -0.000410386 -0.000013683 0.000006582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438488 RMS 0.000782855 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 = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015484362 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.54254 # 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 1.508368 -0.002682 -0.280704 2 1 0 1.932329 0.135775 -1.260539 3 6 0 1.635939 -1.162286 0.328452 4 1 0 1.212790 -1.340387 1.298806 5 6 0 0.731168 1.165988 0.271055 6 1 0 1.208852 2.097436 -0.014852 7 1 0 2.162494 -1.983919 -0.119301 8 1 0 0.706447 1.125744 1.354176 9 6 0 -1.508372 -0.005330 0.280699 10 1 0 -1.932600 0.132378 1.260523 11 6 0 -0.733221 1.164710 -0.271041 12 1 0 -0.708429 1.124527 -1.354163 13 6 0 -1.633880 -1.165157 -0.328460 14 1 0 -2.158994 -1.987719 0.119280 15 1 0 -1.212536 2.095315 0.014881 16 1 0 -1.210394 -1.342511 -1.298805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.090855 3.040895 1.073482 0.000000 5 C 1.508068 2.202250 2.498552 2.751391 0.000000 6 H 2.137963 2.433776 3.305457 3.680264 1.085136 7 H 2.092661 2.418368 1.073697 1.824034 3.481808 8 H 2.142255 3.052795 2.674162 2.518184 1.084151 9 C 3.068534 3.772764 3.350748 3.197443 2.527374 10 H 3.772782 4.614482 3.908885 3.473324 3.023749 11 C 2.527374 3.023734 3.374495 3.539335 1.561507 12 H 2.708709 2.821347 3.681951 4.099406 2.171519 13 C 3.350724 3.908841 3.335155 3.283631 3.374479 14 H 4.189261 4.811658 3.889295 3.630323 4.280414 15 H 3.448519 3.918758 4.338675 4.397126 2.169622 16 H 3.197395 3.473255 3.283604 3.552380 3.539306 6 7 8 9 10 6 H 0.000000 7 H 4.192589 0.000000 8 H 1.752380 3.736471 0.000000 9 C 3.448519 4.189281 2.708709 0.000000 10 H 3.918770 4.811697 2.821368 1.076563 0.000000 11 C 2.169622 4.280427 2.171519 1.508068 2.202250 12 H 2.533037 4.407894 3.055647 2.142256 3.052792 13 C 4.338662 3.889290 3.681932 1.316064 2.073089 14 H 5.296119 4.328071 4.407876 2.092661 2.418368 15 H 2.421572 5.296129 2.533038 2.137963 2.433770 16 H 4.397104 3.630290 4.099374 2.090855 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 C 2.498552 2.674168 0.000000 14 H 3.481808 3.736476 1.073697 0.000000 15 H 1.085136 1.752380 3.305463 4.192594 0.000000 16 H 2.751390 2.518196 1.073482 1.824034 3.680275 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): 4.8442992 2.9373409 2.0715356 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 223.7085605812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688679513 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000710918 0.000091221 0.000228347 2 1 -0.000040293 0.000057574 0.000022333 3 6 0.002952779 0.000557890 -0.000004231 4 1 0.000363647 0.000000960 -0.000011035 5 6 -0.000265449 -0.000637261 0.000706321 6 1 -0.000050310 -0.000065027 0.000184728 7 1 0.000301466 0.000145850 -0.000022823 8 1 -0.000096131 -0.000147668 -0.000004103 9 6 -0.000710938 0.000089834 -0.000228265 10 1 0.000040242 0.000057624 -0.000022328 11 6 0.000266612 -0.000636879 -0.000706367 12 1 0.000096395 -0.000147517 0.000004107 13 6 -0.002953925 0.000552704 0.000004196 14 1 -0.000301732 0.000145314 0.000022828 15 1 0.000050424 -0.000064952 -0.000184743 16 1 -0.000363702 0.000000333 0.000011035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953925 RMS 0.000673746 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 = 0.018288004 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.85692 # 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 1.514403 -0.000712 -0.279322 2 1 0 1.928999 0.142981 -1.262479 3 6 0 1.662756 -1.158133 0.329149 4 1 0 1.249845 -1.341660 1.303036 5 6 0 0.728624 1.159947 0.277056 6 1 0 1.206141 2.095150 0.003094 7 1 0 2.197020 -1.972490 -0.122680 8 1 0 0.695853 1.110073 1.359586 9 6 0 -1.514408 -0.003371 0.279318 10 1 0 -1.929278 0.139589 1.262466 11 6 0 -0.730666 1.158672 -0.277043 12 1 0 -0.697807 1.108873 -1.359574 13 6 0 -1.660705 -1.161052 -0.329158 14 1 0 -2.193541 -1.976351 0.122658 15 1 0 -1.209821 2.093032 -0.003067 16 1 0 -1.247452 -1.343849 -1.303037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.090931 3.040933 1.073608 0.000000 5 C 1.508023 2.201201 2.499762 2.753605 0.000000 6 H 2.137152 2.436218 3.301311 3.674700 1.085210 7 H 2.092466 2.417890 1.073669 1.824213 3.482547 8 H 2.142402 3.054691 2.672351 2.514180 1.084173 9 C 3.079900 3.775660 3.380877 3.237301 2.526758 10 H 3.775676 4.611036 3.931649 3.507502 3.012740 11 C 2.526758 3.012727 3.385782 3.559598 1.560947 12 H 2.700369 2.800443 3.682846 4.109495 2.171606 13 C 3.380855 3.931611 3.388033 3.341853 3.385768 14 H 4.220614 4.837924 3.947549 3.695001 4.289435 15 H 3.446951 3.903973 4.351108 4.421875 2.169490 16 H 3.237259 3.507441 3.341830 3.609448 3.559573 6 7 8 9 10 6 H 0.000000 7 H 4.188478 0.000000 8 H 1.752381 3.735346 0.000000 9 C 3.446951 4.220632 2.700369 0.000000 10 H 3.903983 4.837958 2.800461 1.076631 0.000000 11 C 2.169490 4.289446 2.171606 1.508023 2.201202 12 H 2.540595 4.405080 3.055506 2.142403 3.054689 13 C 4.351097 3.947545 3.682829 1.316005 2.072936 14 H 5.305586 4.397413 4.405065 2.092466 2.417890 15 H 2.415970 5.305596 2.540595 2.137153 2.436213 16 H 4.421855 3.694972 4.109468 2.090931 3.040933 11 12 13 14 15 11 C 0.000000 12 H 1.084173 0.000000 13 C 2.499762 2.672356 0.000000 14 H 3.482547 3.735350 1.073669 0.000000 15 H 1.085210 1.752381 3.301317 4.188483 0.000000 16 H 2.753605 2.514190 1.073608 1.824213 3.674709 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): 4.8742874 2.8866293 2.0531056 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 223.3452211047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689126981 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 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 0.000594821 0.000023599 0.000203079 2 1 -0.000042649 0.000036916 0.000024906 3 6 0.002517311 0.000535927 0.000024619 4 1 0.000319308 0.000014319 -0.000014334 5 6 -0.000214777 -0.000551902 0.000573706 6 1 -0.000046196 -0.000062361 0.000151286 7 1 0.000252263 0.000129622 -0.000015205 8 1 -0.000076118 -0.000123109 -0.000012057 9 6 -0.000594749 0.000022431 -0.000203017 10 1 0.000042626 0.000036971 -0.000024907 11 6 0.000215781 -0.000551593 -0.000573745 12 1 0.000076337 -0.000122990 0.000012061 13 6 -0.002518385 0.000531516 -0.000024643 14 1 -0.000252499 0.000129174 0.000015209 15 1 0.000046305 -0.000062291 -0.000151299 16 1 -0.000319379 0.000013771 0.000014340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518385 RMS 0.000575085 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 = 0.021399823 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 8.17130 # 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 1.520238 0.000922 -0.278028 2 1 0 1.924812 0.148992 -1.264775 3 6 0 1.689690 -1.153582 0.330351 4 1 0 1.287769 -1.341681 1.308081 5 6 0 0.726222 1.153817 0.282631 6 1 0 1.203348 2.092523 0.019925 7 1 0 2.231255 -1.960899 -0.125340 8 1 0 0.686032 1.094843 1.364471 9 6 0 -1.520245 -0.001748 0.278024 10 1 0 -1.925098 0.145605 1.264764 11 6 0 -0.728252 1.152546 -0.282618 12 1 0 -0.687959 1.093658 -1.364459 13 6 0 -1.687649 -1.156548 -0.330361 14 1 0 -2.227796 -1.964820 0.125319 15 1 0 -1.207024 2.090410 -0.019898 16 1 0 -1.285380 -1.343935 -1.308084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.091020 3.040973 1.073721 0.000000 5 C 1.507968 2.200173 2.500928 2.755793 0.000000 6 H 2.136350 2.438909 3.296983 3.668819 1.085280 7 H 2.092271 2.417407 1.073642 1.824361 3.483248 8 H 2.142513 3.056492 2.670608 2.510361 1.084191 9 C 3.090913 3.777747 3.410739 3.277405 2.526256 10 H 3.777761 4.606559 3.953189 3.540679 3.001761 11 C 2.526256 3.001750 3.397117 3.579921 1.560449 12 H 2.692682 2.780091 3.684519 4.120297 2.171734 13 C 3.410721 3.953156 3.441361 3.401746 3.397104 14 H 4.251423 4.862584 4.005851 3.761174 4.298473 15 H 3.445367 3.889373 4.363154 4.445984 2.169371 16 H 3.277369 3.540627 3.401726 3.669526 3.579900 6 7 8 9 10 6 H 0.000000 7 H 4.184247 0.000000 8 H 1.752366 3.734274 0.000000 9 C 3.445367 4.251438 2.692683 0.000000 10 H 3.889382 4.862614 2.780107 1.076696 0.000000 11 C 2.169371 4.298483 2.171735 1.507969 2.200173 12 H 2.547801 4.403128 3.055308 2.142514 3.056490 13 C 4.363145 4.005848 3.684505 1.315948 2.072778 14 H 5.314687 4.466092 4.403116 2.092271 2.417407 15 H 2.410702 5.314695 2.547802 2.136350 2.438905 16 H 4.445967 3.761149 4.120273 2.091021 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 C 2.500928 2.670612 0.000000 14 H 3.483248 3.734277 1.073642 0.000000 15 H 1.085280 1.752366 3.296988 4.184251 0.000000 16 H 2.755793 2.510369 1.073721 1.824361 3.668827 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): 4.9058873 2.8367801 2.0348725 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 222.9893155317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689506315 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 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 0.000492573 -0.000043440 0.000175706 2 1 -0.000043738 0.000016942 0.000027155 3 6 0.002124967 0.000515718 0.000057771 4 1 0.000278259 0.000027299 -0.000017084 5 6 -0.000165144 -0.000471078 0.000443694 6 1 -0.000040411 -0.000057154 0.000118134 7 1 0.000209212 0.000113523 -0.000007211 8 1 -0.000057049 -0.000099264 -0.000016218 9 6 -0.000492406 -0.000044414 -0.000175660 10 1 0.000043744 0.000017001 -0.000027162 11 6 0.000166000 -0.000470843 -0.000443726 12 1 0.000057225 -0.000099175 0.000016222 13 6 -0.002125978 0.000512004 -0.000057787 14 1 -0.000209419 0.000113152 0.000007215 15 1 0.000040511 -0.000057093 -0.000118144 16 1 -0.000278346 0.000026823 0.000017095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125978 RMS 0.000486348 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 = 0.025022870 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.48566 # 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 1.525811 0.002086 -0.276905 2 1 0 1.919576 0.153376 -1.267598 3 6 0 1.716774 -1.148570 0.332276 4 1 0 1.326707 -1.340065 1.314254 5 6 0 0.724043 1.147653 0.287582 6 1 0 1.200556 2.089544 0.035082 7 1 0 2.265178 -1.949233 -0.126897 8 1 0 0.677341 1.080387 1.368692 9 6 0 -1.525819 -0.000595 0.276902 10 1 0 -1.919865 0.149997 1.267589 11 6 0 -0.726063 1.146385 -0.287570 12 1 0 -0.679242 1.079216 -1.368680 13 6 0 -1.714743 -1.151584 -0.332285 14 1 0 -2.261741 -1.953215 0.126876 15 1 0 -1.204227 2.087435 -0.035057 16 1 0 -1.324325 -1.342387 -1.314259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.091124 3.041023 1.073827 0.000000 5 C 1.507912 2.199197 2.502029 2.757897 0.000000 6 H 2.135558 2.441866 3.292444 3.662569 1.085348 7 H 2.092084 2.416942 1.073615 1.824481 3.483905 8 H 2.142573 3.058189 2.668863 2.506637 1.084206 9 C 3.101475 3.778880 3.440250 3.317708 2.525958 10 H 3.778891 4.600923 3.973189 3.572492 2.990983 11 C 2.525958 2.990974 3.408588 3.600296 1.560003 12 H 2.685971 2.760662 3.687434 4.132177 2.171888 13 C 3.440234 3.973161 3.495277 3.463674 3.408578 14 H 4.281564 4.885253 4.064262 3.829201 4.307681 15 H 3.443875 3.875292 4.374804 4.469231 2.169220 16 H 3.317678 3.572447 3.463657 3.733237 3.600279 6 7 8 9 10 6 H 0.000000 7 H 4.179878 0.000000 8 H 1.752331 3.733177 0.000000 9 C 3.443875 4.281577 2.685971 0.000000 10 H 3.875299 4.885278 2.760675 1.076760 0.000000 11 C 2.169220 4.307689 2.171888 1.507912 2.199198 12 H 2.554399 4.402629 3.055081 2.142574 3.058187 13 C 4.374796 4.064259 3.687422 1.315894 2.072628 14 H 5.323516 4.534028 4.402618 2.092084 2.416941 15 H 2.405807 5.323523 2.554399 2.135558 2.441862 16 H 4.469217 3.829180 4.132157 2.091124 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.084206 0.000000 13 C 2.502029 2.668866 0.000000 14 H 3.483905 3.733180 1.073615 0.000000 15 H 1.085348 1.752331 3.292448 4.179882 0.000000 16 H 2.757897 2.506643 1.073827 1.824481 3.662576 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): 4.9391055 2.7877220 2.0168180 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 222.6394587234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689824493 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.000400136 -0.000109640 0.000148642 2 1 -0.000045106 -0.000002529 0.000030240 3 6 0.001772175 0.000498654 0.000090875 4 1 0.000241491 0.000040197 -0.000020712 5 6 -0.000119235 -0.000395196 0.000323332 6 1 -0.000033122 -0.000049657 0.000086922 7 1 0.000171715 0.000097233 -0.000000106 8 1 -0.000039982 -0.000076929 -0.000016684 9 6 -0.000399873 -0.000110442 -0.000148610 10 1 0.000045140 -0.000002467 -0.000030252 11 6 0.000119952 -0.000395030 -0.000323359 12 1 0.000040119 -0.000076867 0.000016688 13 6 -0.001773131 0.000495566 -0.000090883 14 1 -0.000171892 0.000096928 0.000000109 15 1 0.000033209 -0.000049606 -0.000086930 16 1 -0.000241595 0.000039785 0.000020728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773131 RMS 0.000407637 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 = 0.029756696 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.79997 # 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 1.530974 0.002619 -0.276044 2 1 0 1.912891 0.155587 -1.271178 3 6 0 1.743983 -1.143029 0.335160 4 1 0 1.366864 -1.336338 1.321940 5 6 0 0.722174 1.141535 0.291714 6 1 0 1.197893 2.086212 0.047984 7 1 0 2.298619 -1.937637 -0.126971 8 1 0 0.670136 1.067093 1.372124 9 6 0 -1.530981 -0.000072 0.276041 10 1 0 -1.913180 0.152218 1.271171 11 6 0 -0.724182 1.140270 -0.291701 12 1 0 -0.672013 1.065933 -1.372113 13 6 0 -1.741963 -1.146091 -0.335170 14 1 0 -2.295203 -1.941677 0.126951 15 1 0 -1.201558 2.084107 -0.047960 16 1 0 -1.364492 -1.338731 -1.321946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091241 3.041093 1.073928 0.000000 5 C 1.507858 2.198301 2.503041 2.759864 0.000000 6 H 2.134783 2.445143 3.287656 3.655867 1.085416 7 H 2.091911 2.416522 1.073587 1.824574 3.484505 8 H 2.142570 3.059792 2.667036 2.502885 1.084221 9 C 3.111330 3.778673 3.469184 3.358128 2.525910 10 H 3.778683 4.593731 3.991067 3.602369 2.980465 11 C 2.525910 2.980457 3.420269 3.620760 1.559590 12 H 2.680514 2.742379 3.692063 4.145582 2.172047 13 C 3.469171 3.991044 3.549813 3.528033 3.420261 14 H 4.310721 4.905235 4.122646 3.899381 4.317164 15 H 3.442578 3.862026 4.386046 4.491421 2.169001 16 H 3.358103 3.602333 3.528019 3.801375 3.620745 6 7 8 9 10 6 H 0.000000 7 H 4.175352 0.000000 8 H 1.752278 3.731976 0.000000 9 C 3.442578 4.310732 2.680514 0.000000 10 H 3.862032 4.905256 2.742390 1.076825 0.000000 11 C 2.169001 4.317171 2.172048 1.507858 2.198302 12 H 2.560115 4.404141 3.054865 2.142570 3.059791 13 C 4.386039 4.122644 3.692053 1.315846 2.072499 14 H 5.332152 4.600836 4.404133 2.091911 2.416522 15 H 2.401370 5.332158 2.560116 2.134783 2.445139 16 H 4.491410 3.899364 4.145566 2.091241 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 C 2.503040 2.667038 0.000000 14 H 3.484505 3.731978 1.073587 0.000000 15 H 1.085416 1.752278 3.287659 4.175355 0.000000 16 H 2.759863 2.502889 1.073928 1.824574 3.655873 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): 4.9738372 2.7395705 1.9990127 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 222.2961839261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690088898 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 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 0.000316654 -0.000175012 0.000124277 2 1 -0.000047777 -0.000021754 0.000036285 3 6 0.001457431 0.000486450 0.000120217 4 1 0.000209953 0.000053440 -0.000027631 5 6 -0.000079274 -0.000324931 0.000217640 6 1 -0.000024783 -0.000040360 0.000058911 7 1 0.000139637 0.000080645 0.000005309 8 1 -0.000025625 -0.000056712 -0.000014064 9 6 -0.000316295 -0.000175657 -0.000124256 10 1 0.000047840 -0.000021686 -0.000036301 11 6 0.000079864 -0.000324826 -0.000217662 12 1 0.000025726 -0.000056673 0.000014067 13 6 -0.001458345 0.000483920 -0.000120219 14 1 -0.000139783 0.000080397 -0.000005306 15 1 0.000024854 -0.000040323 -0.000058916 16 1 -0.000210075 0.000053084 0.000027651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458345 RMS 0.000339637 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 = 0.036996698 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 9.11424 # 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 1.535500 0.002330 -0.275533 2 1 0 1.904197 0.154975 -1.275763 3 6 0 1.771199 -1.136901 0.339239 4 1 0 1.408429 -1.329969 1.331542 5 6 0 0.720698 1.135582 0.294832 6 1 0 1.195529 2.082544 0.058017 7 1 0 2.331233 -1.926313 -0.125214 8 1 0 0.664765 1.055414 1.374657 9 6 0 -1.535507 -0.000369 0.275531 10 1 0 -1.904481 0.151620 1.275758 11 6 0 -0.722695 1.134319 -0.294820 12 1 0 -0.666621 1.054262 -1.374646 13 6 0 -1.769192 -1.140011 -0.339249 14 1 0 -2.327838 -1.930411 0.125194 15 1 0 -1.199188 2.080442 -0.057993 16 1 0 -1.406072 -1.332434 -1.331550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091376 3.041197 1.074031 0.000000 5 C 1.507806 2.197505 2.503938 2.761645 0.000000 6 H 2.134039 2.448816 3.282576 3.648620 1.085487 7 H 2.091758 2.416171 1.073557 1.824646 3.485035 8 H 2.142497 3.061324 2.665058 2.498989 1.084240 9 C 3.120058 3.776533 3.497151 3.398492 2.526107 10 H 3.776541 4.584354 4.005993 3.629544 2.970179 11 C 2.526107 2.970173 3.432197 3.641353 1.559190 12 H 2.676556 2.725363 3.698860 4.160990 2.172193 13 C 3.497141 4.005975 3.604819 3.595121 3.432191 14 H 4.338370 4.921548 4.180620 3.971838 4.326969 15 H 3.441569 3.849855 4.396850 4.512358 2.168688 16 H 3.398472 3.629514 3.595110 3.874722 3.641341 6 7 8 9 10 6 H 0.000000 7 H 4.170651 0.000000 8 H 1.752212 3.730607 0.000000 9 C 3.441569 4.338379 2.676556 0.000000 10 H 3.849860 4.921565 2.725372 1.076893 0.000000 11 C 2.168688 4.326975 2.172193 1.507806 2.197506 12 H 2.564661 4.408179 3.054711 2.142497 3.061323 13 C 4.396845 4.180618 3.698853 1.315806 2.072405 14 H 5.340640 4.665798 4.408173 2.091758 2.416171 15 H 2.397526 5.340644 2.564662 2.134039 2.448813 16 H 4.512349 3.971824 4.160978 2.091377 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.084240 0.000000 13 C 2.503938 2.665060 0.000000 14 H 3.485035 3.730608 1.073557 0.000000 15 H 1.085487 1.752212 3.282579 4.170654 0.000000 16 H 2.761644 2.498992 1.074031 1.824646 3.648625 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): 5.0098197 2.6926562 1.9816243 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 221.9621510543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690307435 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.26D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244225 -0.000239154 0.000104445 2 1 -0.000052316 -0.000040964 0.000048261 3 6 0.001180848 0.000480529 0.000143134 4 1 0.000184474 0.000067486 -0.000041051 5 6 -0.000046653 -0.000261191 0.000129524 6 1 -0.000016196 -0.000030136 0.000034985 7 1 0.000113018 0.000063949 0.000008840 8 1 -0.000014255 -0.000039078 -0.000009560 9 6 -0.000243769 -0.000239662 -0.000104434 10 1 0.000052409 -0.000040887 -0.000048282 11 6 0.000047127 -0.000261136 -0.000129541 12 1 0.000014325 -0.000039058 0.000009562 13 6 -0.001181734 0.000478489 -0.000143133 14 1 -0.000113134 0.000063749 -0.000008837 15 1 0.000016249 -0.000030112 -0.000034989 16 1 -0.000184617 0.000067175 0.000041075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181734 RMS 0.000283504 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 = 0.049391560 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.42842 # 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 1.539120 0.001030 -0.275438 2 1 0 1.892908 0.150884 -1.281538 3 6 0 1.798189 -1.130159 0.344690 4 1 0 1.451452 -1.320451 1.343359 5 6 0 0.719689 1.129946 0.296764 6 1 0 1.193656 2.078579 0.064593 7 1 0 2.362518 -1.915523 -0.121353 8 1 0 0.661537 1.045843 1.376199 9 6 0 -1.539122 -0.001676 0.275437 10 1 0 -1.893181 0.147547 1.281535 11 6 0 -0.721677 1.128684 -0.296753 12 1 0 -0.663377 1.044695 -1.376188 13 6 0 -1.796194 -1.133317 -0.344701 14 1 0 -2.359143 -1.919676 0.121334 15 1 0 -1.197308 2.076480 -0.064570 16 1 0 -1.449115 -1.322991 -1.343368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091531 3.041347 1.074140 0.000000 5 C 1.507758 2.196825 2.504703 2.763202 0.000000 6 H 2.133348 2.452963 3.277181 3.640756 1.085565 7 H 2.091627 2.415905 1.073527 1.824701 3.485483 8 H 2.142356 3.062807 2.662888 2.494873 1.084267 9 C 3.127146 3.771773 3.523622 3.438482 2.526511 10 H 3.771780 4.572070 4.017017 3.653138 2.960063 11 C 2.526511 2.960058 3.444349 3.662064 1.558781 12 H 2.674299 2.709695 3.708196 4.178798 2.172305 13 C 3.523614 4.017002 3.659898 3.664938 3.444344 14 H 4.363828 4.933072 4.237526 4.046363 4.337071 15 H 3.440929 3.839058 4.407157 4.531814 2.168264 16 H 3.438467 3.653115 3.664929 3.953707 3.662056 6 7 8 9 10 6 H 0.000000 7 H 4.165773 0.000000 8 H 1.752143 3.729033 0.000000 9 C 3.440929 4.363835 2.674299 0.000000 10 H 3.839061 4.933086 2.709702 1.076967 0.000000 11 C 2.168264 4.337075 2.172305 1.507758 2.196826 12 H 2.567749 4.415149 3.054674 2.142356 3.062807 13 C 4.407153 4.237525 3.708190 1.315776 2.072356 14 H 5.348985 4.727896 4.415144 2.091627 2.415905 15 H 2.394451 5.348988 2.567749 2.133349 2.452961 16 H 4.531807 4.046352 4.178789 2.091531 3.041347 11 12 13 14 15 11 C 0.000000 12 H 1.084267 0.000000 13 C 2.504702 2.662889 0.000000 14 H 3.485483 3.729034 1.073527 0.000000 15 H 1.085565 1.752143 3.277184 4.165775 0.000000 16 H 2.763201 2.494875 1.074140 1.824701 3.640760 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): 5.0466089 2.6475150 1.9649035 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 221.6419351013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690488449 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186309 -0.000300360 0.000089906 2 1 -0.000058847 -0.000060032 0.000069265 3 6 0.000943538 0.000480967 0.000158424 4 1 0.000165535 0.000082458 -0.000064179 5 6 -0.000021799 -0.000204856 0.000060096 6 1 -0.000008527 -0.000020440 0.000015775 7 1 0.000091706 0.000047836 0.000011059 8 1 -0.000005701 -0.000024406 -0.000005106 9 6 -0.000185758 -0.000300758 -0.000089901 10 1 0.000058970 -0.000059942 -0.000069289 11 6 0.000022171 -0.000204838 -0.000060109 12 1 0.000005745 -0.000024400 0.000005107 13 6 -0.000944411 0.000479345 -0.000158420 14 1 -0.000091793 0.000047673 -0.000011058 15 1 0.000008562 -0.000020428 -0.000015778 16 1 -0.000165701 0.000082180 0.000064206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944411 RMS 0.000240506 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 = 0.070718677 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.74252 # 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 1.541591 -0.001418 -0.275774 2 1 0 1.878622 0.142841 -1.288509 3 6 0 1.824617 -1.122827 0.351558 4 1 0 1.495734 -1.307471 1.357424 5 6 0 0.719194 1.124782 0.297406 6 1 0 1.192435 2.074381 0.067302 7 1 0 2.391919 -1.905528 -0.115289 8 1 0 0.660630 1.038799 1.376708 9 6 0 -1.541589 -0.004130 0.275773 10 1 0 -1.878879 0.139528 1.288508 11 6 0 -0.721172 1.123520 -0.297395 12 1 0 -0.662457 1.037652 -1.376698 13 6 0 -1.822636 -1.126031 -0.351569 14 1 0 -2.388562 -1.909733 0.115270 15 1 0 -1.196081 2.072283 -0.067280 16 1 0 -1.493423 -1.310088 -1.357435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315754 2.072354 0.000000 4 H 2.091701 3.041541 1.074255 0.000000 5 C 1.507713 2.196272 2.505322 2.764509 0.000000 6 H 2.132733 2.457626 3.271482 3.632262 1.085653 7 H 2.091519 2.415727 1.073499 1.824748 3.485844 8 H 2.142158 3.064251 2.660531 2.490533 1.084304 9 C 3.132126 3.763831 3.548037 3.477643 2.527064 10 H 3.763836 4.556297 4.023344 3.672406 2.950083 11 C 2.527064 2.950080 3.456625 3.682773 1.558347 12 H 2.673860 2.695468 3.720225 4.199144 2.172366 13 C 3.548031 4.023333 3.714412 3.736999 3.456621 14 H 4.386421 4.938878 4.292544 4.122308 4.347368 15 H 3.440720 3.829876 4.416873 4.549548 2.167725 16 H 3.477631 3.672389 3.736993 4.038010 3.682766 6 7 8 9 10 6 H 0.000000 7 H 4.160742 0.000000 8 H 1.752082 3.727262 0.000000 9 C 3.440720 4.386426 2.673860 0.000000 10 H 3.829878 4.938888 2.695473 1.077048 0.000000 11 C 2.167725 4.347371 2.172366 1.507713 2.196272 12 H 2.569157 4.425232 3.054800 2.142158 3.064250 13 C 4.416870 4.292543 3.720221 1.315754 2.072354 14 H 5.357145 4.786039 4.425228 2.091519 2.415727 15 H 2.392306 5.357148 2.569157 2.132733 2.457624 16 H 4.549543 4.122300 4.199137 2.091702 3.041541 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 C 2.505322 2.660532 0.000000 14 H 3.485844 3.727263 1.073499 0.000000 15 H 1.085653 1.752082 3.271483 4.160744 0.000000 16 H 2.764508 2.490535 1.074255 1.824748 3.632265 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): 5.0836476 2.6047799 1.9491267 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 221.3410159292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690640287 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-06 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000145190 -0.000354691 0.000080204 2 1 -0.000066890 -0.000078043 0.000100479 3 6 0.000746708 0.000485273 0.000166438 4 1 0.000152782 0.000097589 -0.000098029 5 6 -0.000004100 -0.000156500 0.000009051 6 1 -0.000003149 -0.000013254 0.000001673 7 1 0.000074968 0.000033536 0.000013084 8 1 0.000000578 -0.000012968 -0.000003078 9 6 -0.000144553 -0.000355006 -0.000080205 10 1 0.000067042 -0.000077938 -0.000100505 11 6 0.000004384 -0.000156508 -0.000009059 12 1 -0.000000555 -0.000012971 0.000003079 13 6 -0.000747576 0.000483996 -0.000166432 14 1 -0.000075029 0.000033403 -0.000013083 15 1 0.000003171 -0.000013250 -0.000001674 16 1 -0.000152971 0.000097332 0.000098058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747576 RMS 0.000211064 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 = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103737914 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.05658 # 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 1.542802 -0.005037 -0.276478 2 1 0 1.861312 0.130764 -1.296440 3 6 0 1.850158 -1.114982 0.359696 4 1 0 1.540840 -1.291055 1.373401 5 6 0 0.719202 1.120193 0.296781 6 1 0 1.191941 2.070019 0.066111 7 1 0 2.419028 -1.896503 -0.107164 8 1 0 0.661987 1.034461 1.376226 9 6 0 -1.542792 -0.007751 0.276477 10 1 0 -1.861545 0.127480 1.296439 11 6 0 -0.721171 1.118931 -0.296770 12 1 0 -0.663806 1.033310 -1.376215 13 6 0 -1.848192 -1.118231 -0.359707 14 1 0 -2.415687 -1.900755 0.107145 15 1 0 -1.195579 2.067921 -0.066090 16 1 0 -1.538561 -1.293751 -1.373412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091876 3.041763 1.074373 0.000000 5 C 1.507676 2.195846 2.505800 2.765559 0.000000 6 H 2.132212 2.462786 3.265528 3.623196 1.085752 7 H 2.091431 2.415623 1.073474 1.824789 3.486121 8 H 2.141919 3.065647 2.658042 2.486044 1.084354 9 C 3.134750 3.752489 3.570013 3.515522 2.527704 10 H 3.752493 4.536815 4.024666 3.687056 2.940246 11 C 2.527704 2.940243 3.468868 3.703268 1.557876 12 H 2.675202 2.682755 3.734778 4.221792 2.172366 13 C 3.570009 4.024658 3.767670 3.810389 3.468866 14 H 4.405740 4.938607 4.344957 4.198719 4.357708 15 H 3.440951 3.822423 4.425910 4.565396 2.167083 16 H 3.515514 3.687044 3.810385 4.126463 3.703264 6 7 8 9 10 6 H 0.000000 7 H 4.155606 0.000000 8 H 1.752036 3.725344 0.000000 9 C 3.440951 4.405744 2.675202 0.000000 10 H 3.822425 4.938614 2.682758 1.077132 0.000000 11 C 2.167083 4.357710 2.172367 1.507676 2.195846 12 H 2.568826 4.438261 3.055104 2.141920 3.065647 13 C 4.425908 4.344956 3.734775 1.315737 2.072389 14 H 5.365045 4.839464 4.438258 2.091431 2.415623 15 H 2.391178 5.365047 2.568826 2.132212 2.462785 16 H 4.565393 4.198714 4.221787 2.091876 3.041763 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 C 2.505799 2.658043 0.000000 14 H 3.486121 3.725344 1.073474 0.000000 15 H 1.085752 1.752036 3.265529 4.155607 0.000000 16 H 2.765559 2.486045 1.074373 1.824789 3.623198 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): 5.1204670 2.5649513 1.9344926 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 221.0638941858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690770554 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000119997 -0.000397181 0.000074171 2 1 -0.000075083 -0.000093282 0.000139176 3 6 0.000590185 0.000489067 0.000168520 4 1 0.000144589 0.000111068 -0.000139447 5 6 0.000007852 -0.000116371 -0.000025362 6 1 -0.000000948 -0.000010144 -0.000007406 7 1 0.000061685 0.000022377 0.000015902 8 1 0.000005243 -0.000004768 -0.000005092 9 6 -0.000119293 -0.000397440 -0.000074175 10 1 0.000075259 -0.000093159 -0.000139201 11 6 -0.000007641 -0.000116396 0.000025357 12 1 -0.000005235 -0.000004779 0.000005092 13 6 -0.000591052 0.000488061 -0.000168513 14 1 -0.000061726 0.000022268 -0.000015902 15 1 0.000000965 -0.000010143 0.000007404 16 1 -0.000144798 0.000110824 0.000139475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591052 RMS 0.000193547 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 = 0.146916737 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.37066 # 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 1.542808 -0.009722 -0.277418 2 1 0 1.841326 0.115011 -1.304895 3 6 0 1.874630 -1.106729 0.368799 4 1 0 1.586285 -1.271570 1.390661 5 6 0 0.719641 1.116188 0.295054 6 1 0 1.192124 2.065544 0.061431 7 1 0 2.443766 -1.888455 -0.097345 8 1 0 0.665301 1.032666 1.374881 9 6 0 -1.542790 -0.012437 0.277417 10 1 0 -1.841530 0.111762 1.304895 11 6 0 -0.721604 1.114925 -0.295043 12 1 0 -0.667116 1.031509 -1.374870 13 6 0 -1.872679 -1.110021 -0.368810 14 1 0 -2.440440 -1.892751 0.097327 15 1 0 -1.195755 2.063445 -0.061411 16 1 0 -1.584042 -1.274345 -1.390672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.092041 3.041985 1.074484 0.000000 5 C 1.507648 2.195534 2.506152 2.766372 0.000000 6 H 2.131789 2.468378 3.259387 3.613660 1.085861 7 H 2.091360 2.415571 1.073453 1.824824 3.486325 8 H 2.141654 3.066973 2.655501 2.481524 1.084414 9 C 3.135087 3.737941 3.589511 3.551879 2.528379 10 H 3.737943 4.513806 4.021299 3.697415 2.930571 11 C 2.528379 2.930570 3.480928 3.723346 1.557370 12 H 2.678121 2.671545 3.751389 4.246193 2.172306 13 C 3.589508 4.021293 3.819216 3.884105 3.480926 14 H 4.421820 4.932631 4.394469 4.274704 4.367942 15 H 3.441571 3.816610 4.434225 4.579365 2.166358 16 H 3.551873 3.697407 3.884102 4.217440 3.723343 6 7 8 9 10 6 H 0.000000 7 H 4.150412 0.000000 8 H 1.752007 3.723350 0.000000 9 C 3.441571 4.421823 2.678121 0.000000 10 H 3.816611 4.932636 2.671547 1.077210 0.000000 11 C 2.166358 4.367944 2.172306 1.507648 2.195534 12 H 2.566898 4.453745 3.055563 2.141654 3.066973 13 C 4.434223 4.394468 3.751387 1.315723 2.072441 14 H 5.372607 4.888085 4.453743 2.091360 2.415571 15 H 2.391038 5.372608 2.566898 2.131789 2.468377 16 H 4.579363 4.274700 4.246190 2.092041 3.041985 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 C 2.506152 2.655502 0.000000 14 H 3.486325 3.723350 1.073453 0.000000 15 H 1.085861 1.752007 3.259388 4.150413 0.000000 16 H 2.766372 2.481525 1.074484 1.824824 3.613662 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): 5.1569182 2.5281687 1.9210315 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 220.8122372955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690885374 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107071 -0.000425009 0.000070847 2 1 -0.000081549 -0.000104120 0.000179408 3 6 0.000470852 0.000488887 0.000166033 4 1 0.000138484 0.000120938 -0.000182040 5 6 0.000015654 -0.000084508 -0.000046262 6 1 -0.000001632 -0.000011065 -0.000012241 7 1 0.000050949 0.000014941 0.000019638 8 1 0.000008749 0.000000569 -0.000010732 9 6 -0.000106322 -0.000425233 -0.000070852 10 1 0.000081741 -0.000103983 -0.000179430 11 6 -0.000015501 -0.000084543 0.000046259 12 1 -0.000008750 0.000000552 0.000010732 13 6 -0.000471714 0.000488085 -0.000166026 14 1 -0.000050976 0.000014851 -0.000019638 15 1 0.000001651 -0.000011063 0.000012240 16 1 -0.000138706 0.000120702 0.000182064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488887 RMS 0.000184307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194091720 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68483 # 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 1.541801 -0.015289 -0.278434 2 1 0 1.819227 0.096211 -1.313385 3 6 0 1.898058 -1.098153 0.378514 4 1 0 1.631722 -1.249560 1.408498 5 6 0 0.720408 1.112685 0.292473 6 1 0 1.192852 2.060973 0.053962 7 1 0 2.466389 -1.881239 -0.086289 8 1 0 0.670118 1.032994 1.372850 9 6 0 -1.541773 -0.018003 0.278433 10 1 0 -1.819396 0.093000 1.313385 11 6 0 -0.722364 1.111420 -0.292462 12 1 0 -0.671934 1.031828 -1.372840 13 6 0 -1.896123 -1.101486 -0.378524 14 1 0 -2.463076 -1.885574 0.086271 15 1 0 -1.196475 2.058873 -0.053941 16 1 0 -1.629519 -1.252415 -1.408510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.092188 3.042187 1.074582 0.000000 5 C 1.507629 2.195313 2.506405 2.766985 0.000000 6 H 2.131459 2.474322 3.253110 3.603749 1.085975 7 H 2.091303 2.415551 1.073436 1.824849 3.486472 8 H 2.141370 3.068203 2.652984 2.477096 1.084479 9 C 3.133454 3.720651 3.606823 3.586760 2.529054 10 H 3.720653 4.487706 4.014012 3.704285 2.921065 11 C 2.529054 2.921064 3.492711 3.742888 1.556837 12 H 2.682313 2.661728 3.769472 4.271698 2.172193 13 C 3.606821 4.014008 3.868969 3.957406 3.492710 14 H 4.435089 4.921851 4.441275 4.349732 4.377973 15 H 3.442485 3.812178 4.441842 4.591640 2.165575 16 H 3.586756 3.704280 3.957404 4.309435 3.742886 6 7 8 9 10 6 H 0.000000 7 H 4.145190 0.000000 8 H 1.751987 3.721347 0.000000 9 C 3.442485 4.435090 2.682313 0.000000 10 H 3.812178 4.921855 2.661730 1.077275 0.000000 11 C 2.165575 4.377974 2.172193 1.507629 2.195313 12 H 2.563656 4.471045 3.056129 2.141370 3.068203 13 C 4.441841 4.441274 3.769471 1.315710 2.072496 14 H 5.379785 4.932485 4.471044 2.091303 2.415552 15 H 2.391763 5.379786 2.563656 2.131459 2.474322 16 H 4.591638 4.349729 4.271696 2.092188 3.042187 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 C 2.506405 2.652985 0.000000 14 H 3.486472 3.721347 1.073436 0.000000 15 H 1.085975 1.751987 3.253111 4.145190 0.000000 16 H 2.766985 2.477096 1.074582 1.824849 3.603750 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): 5.1932325 2.4941831 1.9086043 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 220.5845104180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690989107 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-04 5.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-06 3.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 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 0.000102145 -0.000439392 0.000069817 2 1 -0.000084918 -0.000110046 0.000215656 3 6 0.000382378 0.000484216 0.000159911 4 1 0.000132342 0.000126308 -0.000220081 5 6 0.000020559 -0.000060515 -0.000057426 6 1 -0.000003975 -0.000014475 -0.000014092 7 1 0.000042337 0.000010735 0.000023634 8 1 0.000011274 0.000003705 -0.000017996 9 6 -0.000101373 -0.000439597 -0.000069823 10 1 0.000085118 -0.000109901 -0.000215674 11 6 -0.000020449 -0.000060556 0.000057425 12 1 -0.000011281 0.000003684 0.000017996 13 6 -0.000383229 0.000483563 -0.000159905 14 1 -0.000042357 0.000010660 -0.000023635 15 1 0.000004000 -0.000014468 0.000014091 16 1 -0.000132571 0.000126080 0.000220102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484216 RMS 0.000179481 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 = 0.238646633 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 10.99909 # 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 1.540015 -0.021545 -0.279380 2 1 0 1.795583 0.075026 -1.321487 3 6 0 1.920604 -1.089308 0.388528 4 1 0 1.676987 -1.225559 1.426309 5 6 0 0.721395 1.109558 0.289292 6 1 0 1.193967 2.056297 0.044446 7 1 0 2.487332 -1.874634 -0.074414 8 1 0 0.675982 1.034939 1.370313 9 6 0 -1.539975 -0.024256 0.279380 10 1 0 -1.795714 0.071856 1.321487 11 6 0 -0.723345 1.108290 -0.289282 12 1 0 -0.677802 1.033763 -1.370303 13 6 0 -1.918684 -1.092681 -0.388539 14 1 0 -2.484031 -1.879006 0.074396 15 1 0 -1.197581 2.054194 -0.044426 16 1 0 -1.674827 -1.228493 -1.426321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.092317 3.042363 1.074664 0.000000 5 C 1.507621 2.195164 2.506584 2.767442 0.000000 6 H 2.131206 2.480554 3.246725 3.593526 1.086088 7 H 2.091257 2.415550 1.073421 1.824864 3.486576 8 H 2.141075 3.069320 2.650550 2.472853 1.084544 9 C 3.130265 3.701159 3.622410 3.620417 2.529709 10 H 3.701160 4.459006 4.003715 3.708628 2.911715 11 C 2.529709 2.911715 3.504188 3.761875 1.556285 12 H 2.687471 2.653147 3.788486 4.297745 2.172039 13 C 3.622409 4.003712 3.917139 4.029911 3.504187 14 H 4.446151 4.907323 4.485878 4.423656 4.387761 15 H 3.443593 3.808809 4.448835 4.602498 2.164758 16 H 3.620415 3.708625 4.029910 4.401382 3.761874 6 7 8 9 10 6 H 0.000000 7 H 4.139944 0.000000 8 H 1.751971 3.719387 0.000000 9 C 3.443593 4.446152 2.687471 0.000000 10 H 3.808809 4.907325 2.653148 1.077324 0.000000 11 C 2.164758 4.387762 2.172039 1.507621 2.195164 12 H 2.559416 4.489562 3.056749 2.141075 3.069320 13 C 4.448835 4.485878 3.788486 1.315701 2.072548 14 H 5.386573 4.973591 4.489562 2.091257 2.415550 15 H 2.393199 5.386574 2.559416 2.131206 2.480554 16 H 4.602497 4.423654 4.297743 2.092317 3.042363 11 12 13 14 15 11 C 0.000000 12 H 1.084544 0.000000 13 C 2.506584 2.650550 0.000000 14 H 3.486576 3.719387 1.073421 0.000000 15 H 1.086088 1.751971 3.246726 4.139944 0.000000 16 H 2.767442 2.472853 1.074664 1.824864 3.593527 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): 5.2298845 2.4625247 1.8969815 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 220.3771841806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691084551 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-04 5.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102017 -0.000444043 0.000070857 2 1 -0.000084879 -0.000111677 0.000245388 3 6 0.000316795 0.000476525 0.000150824 4 1 0.000125086 0.000127532 -0.000251078 5 6 0.000023411 -0.000043299 -0.000062256 6 1 -0.000006744 -0.000018625 -0.000014160 7 1 0.000035625 0.000008719 0.000027162 8 1 0.000012902 0.000005332 -0.000024940 9 6 -0.000101237 -0.000444240 -0.000070863 10 1 0.000085079 -0.000111529 -0.000245402 11 6 -0.000023333 -0.000043344 0.000062255 12 1 -0.000012912 0.000005308 0.000024939 13 6 -0.000317632 0.000475982 -0.000150818 14 1 -0.000035641 0.000008656 -0.000027163 15 1 0.000006776 -0.000018613 0.000014159 16 1 -0.000125314 0.000127314 0.000251094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476525 RMS 0.000176475 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 = 0.277282269 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.31341 # 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 1.537667 -0.028330 -0.280144 2 1 0 1.770868 0.052010 -1.328889 3 6 0 1.942475 -1.080220 0.398614 4 1 0 1.722040 -1.199992 1.443655 5 6 0 0.722515 1.106682 0.285723 6 1 0 1.195329 2.051492 0.033515 7 1 0 2.507046 -1.868421 -0.062039 8 1 0 0.682518 1.038051 1.367417 9 6 0 -1.537615 -0.031036 0.280144 10 1 0 -1.770957 0.048883 1.328889 11 6 0 -0.724461 1.105412 -0.285712 12 1 0 -0.684342 1.036862 -1.367407 13 6 0 -1.940572 -1.083631 -0.398624 14 1 0 -2.503756 -1.872828 0.062020 15 1 0 -1.198935 2.049387 -0.033495 16 1 0 -1.719926 -1.203006 -1.443667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.092432 3.042514 1.074732 0.000000 5 C 1.507623 2.195073 2.506708 2.767779 0.000000 6 H 2.131017 2.487030 3.240239 3.583026 1.086199 7 H 2.091220 2.415558 1.073407 1.824869 3.486649 8 H 2.140772 3.070317 2.648234 2.468857 1.084607 9 C 3.125906 3.679937 3.636736 3.653158 2.530340 10 H 3.679938 4.428128 3.991223 3.711319 2.902506 11 C 2.530340 2.902505 3.515372 3.780340 1.555725 12 H 2.693343 2.645652 3.808022 4.323918 2.171857 13 C 3.636735 3.991222 3.964045 4.101494 3.515371 14 H 4.455598 4.889993 4.528851 4.496551 4.397311 15 H 3.444812 3.806217 4.455291 4.612216 2.163924 16 H 3.653157 3.711317 4.101494 4.492634 3.780339 6 7 8 9 10 6 H 0.000000 7 H 4.134664 0.000000 8 H 1.751951 3.717502 0.000000 9 C 3.444812 4.455598 2.693343 0.000000 10 H 3.806218 4.889995 2.645653 1.077359 0.000000 11 C 2.163924 4.397312 2.171857 1.507623 2.195073 12 H 2.554451 4.508838 3.057379 2.140772 3.070317 13 C 4.455291 4.528851 3.808022 1.315696 2.072597 14 H 5.392989 5.012340 4.508837 2.091220 2.415558 15 H 2.395203 5.392989 2.554451 2.131017 2.487030 16 H 4.612215 4.496550 4.323917 2.092432 3.042514 11 12 13 14 15 11 C 0.000000 12 H 1.084607 0.000000 13 C 2.506708 2.648234 0.000000 14 H 3.486649 3.717502 1.073407 0.000000 15 H 1.086199 1.751951 3.240239 4.134665 0.000000 16 H 2.767779 2.468857 1.074732 1.824869 3.583026 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): 5.2674089 2.4326962 1.8859275 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 220.1862809118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691173358 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104801 -0.000442595 0.000073613 2 1 -0.000081874 -0.000110054 0.000268682 3 6 0.000266463 0.000467315 0.000139314 4 1 0.000116466 0.000125527 -0.000275260 5 6 0.000024796 -0.000031286 -0.000063185 6 1 -0.000009235 -0.000022438 -0.000013266 7 1 0.000030500 0.000007947 0.000029850 8 1 0.000013756 0.000005995 -0.000030588 9 6 -0.000104024 -0.000442790 -0.000073618 10 1 0.000082070 -0.000109910 -0.000268692 11 6 -0.000024739 -0.000031332 0.000063184 12 1 -0.000013767 0.000005970 0.000030587 13 6 -0.000267283 0.000466856 -0.000139309 14 1 -0.000030514 0.000007893 -0.000029850 15 1 0.000009275 -0.000022421 0.000013265 16 1 -0.000116689 0.000125323 0.000275271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467315 RMS 0.000173996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310072309 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.62776 # 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 1.534929 -0.035523 -0.280646 2 1 0 1.745436 0.027574 -1.335376 3 6 0 1.963857 -1.070897 0.408616 4 1 0 1.766891 -1.173164 1.460241 5 6 0 0.723707 1.103954 0.281919 6 1 0 1.196837 2.046536 0.021636 7 1 0 2.525909 -1.862420 -0.049381 8 1 0 0.689451 1.041978 1.364269 9 6 0 -1.534864 -0.038225 0.280646 10 1 0 -1.745483 0.024492 1.335376 11 6 0 -0.725648 1.102683 -0.281908 12 1 0 -0.691282 1.040778 -1.364259 13 6 0 -1.961970 -1.074346 -0.408627 14 1 0 -2.522629 -1.866860 0.049363 15 1 0 -1.200434 2.044429 -0.021617 16 1 0 -1.764824 -1.176256 -1.460252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.092540 3.042648 1.074787 0.000000 5 C 1.507636 2.195032 2.506791 2.768021 0.000000 6 H 2.130880 2.493723 3.233646 3.572256 1.086305 7 H 2.091191 2.415574 1.073393 1.824867 3.486699 8 H 2.140465 3.071190 2.646059 2.465146 1.084665 9 C 3.120686 3.657352 3.650183 3.685256 2.530952 10 H 3.657353 4.395389 3.977180 3.713050 2.893426 11 C 2.530952 2.893425 3.526288 3.798330 1.555163 12 H 2.699751 2.639131 3.827796 4.349937 2.171656 13 C 3.650183 3.977179 4.009990 4.172150 3.526288 14 H 4.463908 4.870603 4.570687 4.568563 4.406645 15 H 3.446085 3.804184 4.461288 4.621019 2.163087 16 H 3.685255 3.713048 4.172149 4.582826 3.798329 6 7 8 9 10 6 H 0.000000 7 H 4.129336 0.000000 8 H 1.751925 3.715712 0.000000 9 C 3.446085 4.463909 2.699751 0.000000 10 H 3.804184 4.870604 2.639131 1.077381 0.000000 11 C 2.163087 4.406645 2.171656 1.507636 2.195032 12 H 2.548970 4.528551 3.057988 2.140465 3.071190 13 C 4.461288 4.570687 3.827796 1.315699 2.072645 14 H 5.399062 5.049505 4.528551 2.091191 2.415574 15 H 2.397662 5.399062 2.548970 2.130880 2.493722 16 H 4.621019 4.568562 4.349936 2.092540 3.042648 11 12 13 14 15 11 C 0.000000 12 H 1.084665 0.000000 13 C 2.506791 2.646059 0.000000 14 H 3.486699 3.715712 1.073393 0.000000 15 H 1.086305 1.751925 3.233646 4.129336 0.000000 16 H 2.768021 2.465146 1.074787 1.824867 3.572257 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): 5.3062874 2.4042809 1.8752462 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 220.0083227101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691256373 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-12 1.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-15 8.36D-09. 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 0.000109540 -0.000437370 0.000077590 2 1 -0.000076553 -0.000106084 0.000286741 3 6 0.000225144 0.000457223 0.000125758 4 1 0.000106569 0.000121157 -0.000293990 5 6 0.000025123 -0.000022880 -0.000061665 6 1 -0.000011225 -0.000025519 -0.000011851 7 1 0.000026548 0.000007795 0.000031645 8 1 0.000013991 0.000006047 -0.000034776 9 6 -0.000108772 -0.000437569 -0.000077595 10 1 0.000076741 -0.000105948 -0.000286748 11 6 -0.000025082 -0.000022925 0.000061664 12 1 -0.000014002 0.000006022 0.000034775 13 6 -0.000225947 0.000456834 -0.000125753 14 1 -0.000026561 0.000007749 -0.000031645 15 1 0.000011270 -0.000025499 0.000011851 16 1 -0.000106784 0.000120968 0.000293998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457223 RMS 0.000171484 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 = 0.338826401 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.94212 # 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 1.531928 -0.043040 -0.280833 2 1 0 1.719548 0.002012 -1.340807 3 6 0 1.984894 -1.061342 0.418435 4 1 0 1.811557 -1.145286 1.475873 5 6 0 0.724929 1.101298 0.277987 6 1 0 1.198418 2.041410 0.009142 7 1 0 2.544204 -1.856498 -0.036585 8 1 0 0.696592 1.046470 1.360948 9 6 0 -1.531850 -0.045737 0.280833 10 1 0 -1.719549 -0.001025 1.340807 11 6 0 -0.726864 1.100024 -0.277977 12 1 0 -0.698431 1.045257 -1.360938 13 6 0 -1.983024 -1.064827 -0.418445 14 1 0 -2.540935 -1.860971 0.036567 15 1 0 -1.202006 2.039299 -0.009122 16 1 0 -1.809539 -1.148456 -1.475884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.092643 3.042769 1.074834 0.000000 5 C 1.507661 2.195039 2.506841 2.768182 0.000000 6 H 2.130785 2.500616 3.226938 3.561217 1.086407 7 H 2.091169 2.415598 1.073380 1.824862 3.486729 8 H 2.140156 3.071940 2.644036 2.461737 1.084718 9 C 3.114838 3.633674 3.663042 3.716921 2.531551 10 H 3.633675 4.361016 3.962063 3.714335 2.884471 11 C 2.531551 2.884471 3.536965 3.815886 1.554606 12 H 2.706570 2.633512 3.847617 4.375616 2.171444 13 C 3.663042 3.962062 4.055213 4.241905 3.536965 14 H 4.471446 4.849699 4.611762 4.639826 4.415788 15 H 3.447371 3.802552 4.466890 4.629077 2.162257 16 H 3.716920 3.714334 4.241905 4.671747 3.815886 6 7 8 9 10 6 H 0.000000 7 H 4.123944 0.000000 8 H 1.751889 3.714027 0.000000 9 C 3.447371 4.471446 2.706570 0.000000 10 H 3.802552 4.849699 2.633512 1.077393 0.000000 11 C 2.162257 4.415788 2.171444 1.507661 2.195039 12 H 2.543123 4.548491 3.058554 2.140156 3.071940 13 C 4.466890 4.611762 3.847617 1.315709 2.072695 14 H 5.404820 5.085666 4.548491 2.091169 2.415598 15 H 2.400495 5.404820 2.543123 2.130785 2.500616 16 H 4.629077 4.639826 4.375615 2.092643 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.084718 0.000000 13 C 2.506841 2.644036 0.000000 14 H 3.486729 3.714027 1.073380 0.000000 15 H 1.086407 1.751889 3.226938 4.123944 0.000000 16 H 2.768182 2.461737 1.074834 1.824862 3.561217 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): 5.3469142 2.3769660 1.8647906 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 219.8405975978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691333856 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115817 -0.000429425 0.000082261 2 1 -0.000069456 -0.000100353 0.000300835 3 6 0.000188155 0.000446105 0.000110310 4 1 0.000095507 0.000114995 -0.000308677 5 6 0.000024659 -0.000016763 -0.000058428 6 1 -0.000012729 -0.000027826 -0.000010103 7 1 0.000023353 0.000007911 0.000032626 8 1 0.000013742 0.000005691 -0.000037690 9 6 -0.000115062 -0.000429633 -0.000082266 10 1 0.000069633 -0.000100229 -0.000300840 11 6 -0.000024629 -0.000016808 0.000058428 12 1 -0.000013752 0.000005666 0.000037690 13 6 -0.000188939 0.000445778 -0.000110305 14 1 -0.000023367 0.000007870 -0.000032626 15 1 0.000012778 -0.000027804 0.000010103 16 1 -0.000095710 0.000114825 0.000308682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446105 RMS 0.000168678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366082021 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.25649 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528763 -0.050822 -0.280669 2 1 0 1.693398 -0.024465 -1.345087 3 6 0 2.005691 -1.051553 0.428003 4 1 0 1.856049 -1.116507 1.490424 5 6 0 0.726151 1.098657 0.274004 6 1 0 1.200024 2.036097 -0.003734 7 1 0 2.562142 -1.850557 -0.023742 8 1 0 0.703808 1.051343 1.357509 9 6 0 -1.528671 -0.053514 0.280669 10 1 0 -1.693353 -0.027456 1.345086 11 6 0 -0.728082 1.097381 -0.273994 12 1 0 -0.705656 1.050117 -1.357498 13 6 0 -2.003839 -1.055075 -0.428013 14 1 0 -2.558883 -1.855061 0.023724 15 1 0 -1.203603 2.033983 0.003754 16 1 0 -1.854082 -1.119756 -1.490435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.092743 3.042882 1.074873 0.000000 5 C 1.507698 2.195091 2.506859 2.768266 0.000000 6 H 2.130726 2.507700 3.220106 3.549900 1.086503 7 H 2.091155 2.415633 1.073367 1.824855 3.486744 8 H 2.139847 3.072568 2.642169 2.458638 1.084767 9 C 3.108539 3.609107 3.675529 3.748305 2.532146 10 H 3.609107 4.325173 3.946232 3.715562 2.875646 11 C 2.532146 2.875646 3.547426 3.833041 1.554058 12 H 2.713717 2.628753 3.867356 4.400825 2.171227 13 C 3.675528 3.946231 4.099891 4.310789 3.547426 14 H 4.478480 4.827693 4.652355 4.710445 4.424764 15 H 3.448643 3.801210 4.472146 4.636512 2.161439 16 H 3.748305 3.715562 4.310789 4.759265 3.833040 6 7 8 9 10 6 H 0.000000 7 H 4.118476 0.000000 8 H 1.751842 3.712450 0.000000 9 C 3.448643 4.478480 2.713717 0.000000 10 H 3.801210 4.827693 2.628753 1.077397 0.000000 11 C 2.161439 4.424764 2.171227 1.507698 2.195091 12 H 2.537016 4.568514 3.059061 2.139847 3.072568 13 C 4.472146 4.652355 3.867355 1.315727 2.072748 14 H 5.410291 5.121247 4.568514 2.091155 2.415633 15 H 2.403639 5.410291 2.537016 2.130726 2.507700 16 H 4.636512 4.710445 4.400824 2.092743 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 C 2.506859 2.642169 0.000000 14 H 3.486744 3.712450 1.073367 0.000000 15 H 1.086503 1.751842 3.220106 4.118476 0.000000 16 H 2.768266 2.458638 1.074873 1.824855 3.549900 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): 5.3896087 2.3505231 1.8544530 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 219.6810386073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691405602 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123505 -0.000418992 0.000087142 2 1 -0.000060922 -0.000093173 0.000311864 3 6 0.000152078 0.000433382 0.000092928 4 1 0.000083313 0.000107344 -0.000320332 5 6 0.000023554 -0.000011972 -0.000053761 6 1 -0.000013827 -0.000029417 -0.000008078 7 1 0.000020570 0.000008096 0.000032870 8 1 0.000013096 0.000005031 -0.000039563 9 6 -0.000122769 -0.000419210 -0.000087147 10 1 0.000061086 -0.000093063 -0.000311867 11 6 -0.000023532 -0.000012014 0.000053761 12 1 -0.000013105 0.000005007 0.000039563 13 6 -0.000152839 0.000433117 -0.000092923 14 1 -0.000020584 0.000008060 -0.000032870 15 1 0.000013878 -0.000029393 0.000008077 16 1 -0.000083502 0.000107195 0.000320337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433382 RMS 0.000165423 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 = 0.394557018 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.57086 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525512 -0.058821 -0.280129 2 1 0 1.667150 -0.051689 -1.348147 3 6 0 2.026331 -1.041533 0.437272 4 1 0 1.900364 -1.086947 1.503806 5 6 0 0.727353 1.095984 0.270027 6 1 0 1.201619 2.030587 -0.016811 7 1 0 2.579889 -1.844520 -0.010922 8 1 0 0.711001 1.056456 1.353994 9 6 0 -1.525406 -0.061506 0.280129 10 1 0 -1.667057 -0.054634 1.348146 11 6 0 -0.729280 1.094706 -0.270016 12 1 0 -0.712858 1.055217 -1.353984 13 6 0 -2.024496 -1.045091 -0.437282 14 1 0 -2.576641 -1.849054 0.010904 15 1 0 -1.205189 2.028470 0.016831 16 1 0 -1.898450 -1.090273 -1.503816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.092841 3.042989 1.074906 0.000000 5 C 1.507748 2.195190 2.506849 2.768276 0.000000 6 H 2.130696 2.514965 3.213139 3.538296 1.086594 7 H 2.091149 2.415679 1.073356 1.824848 3.486744 8 H 2.139539 3.073072 2.640460 2.455851 1.084811 9 C 3.101934 3.583824 3.687815 3.779526 2.532748 10 H 3.583824 4.287999 3.929984 3.717041 2.866960 11 C 2.532748 2.866960 3.557691 3.849816 1.553521 12 H 2.721129 2.624826 3.886916 4.425467 2.171009 13 C 3.687815 3.929984 4.144160 4.378825 3.557690 14 H 4.485230 4.804925 4.692679 4.780496 4.433596 15 H 3.449883 3.800073 4.477098 4.643423 2.160638 16 H 3.779526 3.717040 4.378825 4.845286 3.849815 6 7 8 9 10 6 H 0.000000 7 H 4.112920 0.000000 8 H 1.751783 3.710983 0.000000 9 C 3.449883 4.485231 2.721129 0.000000 10 H 3.800073 4.804925 2.624826 1.077392 0.000000 11 C 2.160638 4.433596 2.171009 1.507748 2.195190 12 H 2.530732 4.588515 3.059497 2.139539 3.073072 13 C 4.477098 4.692679 3.886916 1.315754 2.072806 14 H 5.415499 5.156578 4.588515 2.091149 2.415679 15 H 2.407044 5.415499 2.530732 2.130696 2.514965 16 H 4.643423 4.780496 4.425467 2.092841 3.042989 11 12 13 14 15 11 C 0.000000 12 H 1.084811 0.000000 13 C 2.506849 2.640460 0.000000 14 H 3.486744 3.710983 1.073356 0.000000 15 H 1.086594 1.751783 3.213139 4.112920 0.000000 16 H 2.768276 2.455851 1.074906 1.824848 3.538296 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): 5.4346454 2.3247765 1.8441503 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 219.5279740730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.chk" B after Tr= 0.000000 0.000324 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691471018 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132614 -0.000405874 0.000091814 2 1 -0.000051135 -0.000084675 0.000320261 3 6 0.000114407 0.000418312 0.000073443 4 1 0.000069952 0.000098322 -0.000329489 5 6 0.000021876 -0.000007835 -0.000047711 6 1 -0.000014580 -0.000030325 -0.000005779 7 1 0.000017938 0.000008224 0.000032396 8 1 0.000012100 0.000004118 -0.000040541 9 6 -0.000131901 -0.000406107 -0.000091819 10 1 0.000051284 -0.000084582 -0.000320263 11 6 -0.000021862 -0.000007874 0.000047711 12 1 -0.000012107 0.000004096 0.000040541 13 6 -0.000115142 0.000418112 -0.000073438 14 1 -0.000017952 0.000008193 -0.000032396 15 1 0.000014634 -0.000030300 0.000005779 16 1 -0.000070125 0.000098196 0.000329492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418312 RMS 0.000161622 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 = 0.427384748 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.88522 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522249 -0.066993 -0.279194 2 1 0 1.640961 -0.079508 -1.349941 3 6 0 2.046885 -1.031279 0.446206 4 1 0 1.944496 -1.056711 1.515951 5 6 0 0.728519 1.093239 0.266105 6 1 0 1.203175 2.024871 -0.029928 7 1 0 2.597595 -1.838315 0.001819 8 1 0 0.718082 1.061680 1.350447 9 6 0 -1.522129 -0.069673 0.279194 10 1 0 -1.640819 -0.082407 1.349941 11 6 0 -0.730441 1.091959 -0.266094 12 1 0 -0.719948 1.060429 -1.350437 13 6 0 -2.045068 -1.034873 -0.446216 14 1 0 -2.594358 -1.842880 -0.001837 15 1 0 -1.206735 2.022751 0.029948 16 1 0 -1.942634 -1.060114 -1.515961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.092936 3.043090 1.074935 0.000000 5 C 1.507812 2.195334 2.506811 2.768212 0.000000 6 H 2.130689 2.522400 3.206026 3.526392 1.086679 7 H 2.091152 2.415742 1.073344 1.824839 3.486732 8 H 2.139234 3.073453 2.638910 2.453378 1.084851 9 C 3.095165 3.557994 3.700060 3.810683 2.533368 10 H 3.557994 4.249641 3.913598 3.719047 2.858427 11 C 2.533368 2.858427 3.567779 3.866232 1.552998 12 H 2.728752 2.621707 3.906217 4.449463 2.170793 13 C 3.700060 3.913598 4.188139 4.446032 3.567779 14 H 4.491899 4.781714 4.732924 4.850045 4.442308 15 H 3.451080 3.799073 4.481787 4.649897 2.159854 16 H 3.810683 3.719046 4.446032 4.929735 3.866232 6 7 8 9 10 6 H 0.000000 7 H 4.107264 0.000000 8 H 1.751710 3.709628 0.000000 9 C 3.451080 4.491899 2.728752 0.000000 10 H 3.799073 4.781714 2.621707 1.077380 0.000000 11 C 2.159854 4.442308 2.170793 1.507812 2.195334 12 H 2.524341 4.608405 3.059854 2.139234 3.073453 13 C 4.481787 4.732924 3.906217 1.315787 2.072870 14 H 5.420475 5.191956 4.608405 2.091152 2.415742 15 H 2.410654 5.420475 2.524341 2.130689 2.522400 16 H 4.649897 4.850045 4.449463 2.092936 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 C 2.506811 2.638910 0.000000 14 H 3.486732 3.709628 1.073344 0.000000 15 H 1.086679 1.751710 3.206026 4.107264 0.000000 16 H 2.768212 2.453378 1.074935 1.824839 3.526392 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): 5.4822863 2.2995733 1.8338101 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 219.3798743820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691529190 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000143165 -0.000389717 0.000095916 2 1 -0.000040191 -0.000074920 0.000326023 3 6 0.000073253 0.000400135 0.000051652 4 1 0.000055361 0.000087959 -0.000336220 5 6 0.000019653 -0.000003886 -0.000040248 6 1 -0.000015009 -0.000030519 -0.000003212 7 1 0.000015265 0.000008190 0.000031161 8 1 0.000010772 0.000002990 -0.000040659 9 6 -0.000142479 -0.000389968 -0.000095921 10 1 0.000040322 -0.000074846 -0.000326025 11 6 -0.000019646 -0.000003921 0.000040248 12 1 -0.000010778 0.000002970 0.000040659 13 6 -0.000073956 0.000400007 -0.000051648 14 1 -0.000015279 0.000008163 -0.000031161 15 1 0.000015063 -0.000030493 0.000003212 16 1 -0.000055516 0.000087858 0.000336222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400135 RMS 0.000157231 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 = 0.468630728 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.19959 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519058 -0.075294 -0.277850 2 1 0 1.615006 -0.107761 -1.350437 3 6 0 2.067428 -1.020791 0.454767 4 1 0 1.988428 -1.025911 1.526807 5 6 0 0.729632 1.090377 0.262293 6 1 0 1.204665 2.018943 -0.042915 7 1 0 2.615418 -1.831866 0.014417 8 1 0 0.724956 1.066881 1.346916 9 6 0 -1.518923 -0.077968 0.277849 10 1 0 -1.614814 -0.110614 1.350436 11 6 0 -0.731548 1.089095 -0.262283 12 1 0 -0.726831 1.065618 -1.346906 13 6 0 -2.065630 -1.024421 -0.454777 14 1 0 -2.612192 -1.836463 -0.014435 15 1 0 -1.208214 2.016821 0.042935 16 1 0 -1.986620 -1.029392 -1.526817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.093028 3.043186 1.074958 0.000000 5 C 1.507892 2.195523 2.506746 2.768075 0.000000 6 H 2.130697 2.529993 3.198755 3.514179 1.086759 7 H 2.091165 2.415821 1.073334 1.824830 3.486709 8 H 2.138931 3.073709 2.637525 2.451225 1.084887 9 C 3.088388 3.531815 3.712429 3.841875 2.534023 10 H 3.531815 4.210281 3.897378 3.721858 2.850063 11 C 2.534023 2.850063 3.577715 3.882314 1.552491 12 H 2.736526 2.619357 3.925176 4.472733 2.170580 13 C 3.712429 3.897378 4.231956 4.512434 3.577715 14 H 4.498704 4.758416 4.773292 4.919159 4.450928 15 H 3.452226 3.798145 4.486259 4.656030 2.159088 16 H 3.841875 3.721858 4.512434 5.012548 3.882314 6 7 8 9 10 6 H 0.000000 7 H 4.101493 0.000000 8 H 1.751621 3.708388 0.000000 9 C 3.452226 4.498704 2.736526 0.000000 10 H 3.798145 4.758416 2.619357 1.077360 0.000000 11 C 2.159088 4.450928 2.170580 1.507892 2.195523 12 H 2.517915 4.628093 3.060124 2.138931 3.073709 13 C 4.486259 4.773292 3.925176 1.315827 2.072939 14 H 5.425253 5.227692 4.628093 2.091165 2.415821 15 H 2.414406 5.425253 2.517915 2.130697 2.529993 16 H 4.656030 4.919159 4.472733 2.093028 3.043186 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 C 2.506746 2.637525 0.000000 14 H 3.486709 3.708388 1.073334 0.000000 15 H 1.086759 1.751621 3.198755 4.101493 0.000000 16 H 2.768075 2.451225 1.074958 1.824830 3.514179 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): 5.5328132 2.2747581 1.8233589 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 219.2351234829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder\New folder\chair_ts_guess_b_IRC_50.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691578941 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155057 -0.000370173 0.000099144 2 1 -0.000028177 -0.000063976 0.000328725 3 6 0.000027128 0.000378143 0.000027394 4 1 0.000039504 0.000076279 -0.000340163 5 6 0.000016912 0.000000234 -0.000031384 6 1 -0.000015078 -0.000029889 -0.000000423 7 1 0.000012401 0.000007876 0.000029064 8 1 0.000009125 0.000001696 -0.000039840 9 6 -0.000154406 -0.000370444 -0.000099148 10 1 0.000028290 -0.000063923 -0.000328726 11 6 -0.000016912 0.000000204 0.000031384 12 1 -0.000009128 0.000001679 0.000039840 13 6 -0.000027793 0.000378095 -0.000027390 14 1 -0.000012415 0.000007855 -0.000029064 15 1 0.000015131 -0.000029862 0.000000423 16 1 -0.000039638 0.000076207 0.000340165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378143 RMS 0.000152280 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 = 0.524555083 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.51395 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31441 3 -0.00463 0.62871 4 -0.00962 0.94301 5 -0.01549 1.25729 6 -0.02164 1.57155 7 -0.02765 1.88578 8 -0.03322 2.19996 9 -0.03820 2.51404 10 -0.04253 2.82801 11 -0.04628 3.14197 12 -0.04953 3.45605 13 -0.05238 3.77027 14 -0.05490 4.08457 15 -0.05711 4.39890 16 -0.05907 4.71325 17 -0.06079 5.02761 18 -0.06230 5.34196 19 -0.06363 5.65632 20 -0.06480 5.97067 21 -0.06584 6.28503 22 -0.06674 6.59940 23 -0.06754 6.91377 24 -0.06823 7.22815 25 -0.06883 7.54254 26 -0.06936 7.85692 27 -0.06980 8.17130 28 -0.07018 8.48566 29 -0.07050 8.79997 30 -0.07077 9.11424 31 -0.07099 9.42842 32 -0.07117 9.74252 33 -0.07132 10.05658 34 -0.07145 10.37066 35 -0.07156 10.68483 36 -0.07167 10.99909 37 -0.07176 11.31341 38 -0.07185 11.62776 39 -0.07194 11.94212 40 -0.07201 12.25649 41 -0.07208 12.57086 42 -0.07215 12.88522 43 -0.07221 13.19959 44 -0.07226 13.51395 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519058 -0.075294 -0.277850 2 1 0 1.615006 -0.107761 -1.350437 3 6 0 2.067428 -1.020791 0.454767 4 1 0 1.988428 -1.025911 1.526807 5 6 0 0.729632 1.090377 0.262293 6 1 0 1.204665 2.018943 -0.042915 7 1 0 2.615418 -1.831866 0.014417 8 1 0 0.724956 1.066881 1.346916 9 6 0 -1.518923 -0.077968 0.277849 10 1 0 -1.614814 -0.110614 1.350436 11 6 0 -0.731548 1.089095 -0.262283 12 1 0 -0.726831 1.065618 -1.346906 13 6 0 -2.065630 -1.024421 -0.454777 14 1 0 -2.612192 -1.836463 -0.014435 15 1 0 -1.208214 2.016821 0.042935 16 1 0 -1.986620 -1.029392 -1.526817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.093028 3.043186 1.074958 0.000000 5 C 1.507892 2.195523 2.506746 2.768075 0.000000 6 H 2.130697 2.529993 3.198755 3.514179 1.086759 7 H 2.091165 2.415821 1.073334 1.824830 3.486709 8 H 2.138931 3.073709 2.637525 2.451225 1.084887 9 C 3.088388 3.531815 3.712429 3.841875 2.534023 10 H 3.531815 4.210281 3.897378 3.721858 2.850063 11 C 2.534023 2.850063 3.577715 3.882314 1.552491 12 H 2.736526 2.619357 3.925176 4.472733 2.170580 13 C 3.712429 3.897378 4.231956 4.512434 3.577715 14 H 4.498704 4.758416 4.773292 4.919159 4.450928 15 H 3.452226 3.798145 4.486259 4.656030 2.159088 16 H 3.841875 3.721858 4.512434 5.012548 3.882314 6 7 8 9 10 6 H 0.000000 7 H 4.101493 0.000000 8 H 1.751621 3.708388 0.000000 9 C 3.452226 4.498704 2.736526 0.000000 10 H 3.798145 4.758416 2.619357 1.077360 0.000000 11 C 2.159088 4.450928 2.170580 1.507892 2.195523 12 H 2.517915 4.628093 3.060124 2.138931 3.073709 13 C 4.486259 4.773292 3.925176 1.315827 2.072939 14 H 5.425253 5.227692 4.628093 2.091165 2.415821 15 H 2.414406 5.425253 2.517915 2.130697 2.529993 16 H 4.656030 4.919159 4.472733 2.093028 3.043186 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 C 2.506746 2.637525 0.000000 14 H 3.486709 3.708388 1.073334 0.000000 15 H 1.086759 1.751621 3.198755 4.101493 0.000000 16 H 2.768075 2.451225 1.074958 1.824830 3.514179 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): 5.5328132 2.2747581 1.8233589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.548312 -0.054759 0.268843 -0.048455 2 H 0.398271 0.462422 -0.040426 0.002328 -0.041344 -0.000441 3 C 0.548312 -0.040426 5.185863 0.399826 -0.078619 0.000914 4 H -0.054759 0.002328 0.399826 0.471517 -0.002003 0.000067 5 C 0.268843 -0.041344 -0.078619 -0.002003 5.459646 0.387636 6 H -0.048455 -0.000441 0.000914 0.000067 0.387636 0.504488 7 H -0.051179 -0.002170 0.396277 -0.021811 0.002621 -0.000063 8 H -0.049950 0.002264 0.001887 0.002350 0.391173 -0.023300 9 C 0.001075 0.000144 0.000818 0.000060 -0.091708 0.003914 10 H 0.000144 0.000013 0.000025 0.000032 -0.000211 -0.000032 11 C -0.091708 -0.000211 0.000742 -0.000006 0.246646 -0.044728 12 H -0.001501 0.001932 0.000118 0.000006 -0.041275 -0.000989 13 C 0.000818 0.000025 -0.000011 0.000002 0.000742 -0.000048 14 H 0.000007 0.000000 0.000009 0.000000 -0.000071 0.000001 15 H 0.003914 -0.000032 -0.000048 0.000000 -0.044728 -0.001539 16 H 0.000060 0.000032 0.000002 0.000000 -0.000006 0.000000 7 8 9 10 11 12 1 C -0.051179 -0.049950 0.001075 0.000144 -0.091708 -0.001501 2 H -0.002170 0.002264 0.000144 0.000013 -0.000211 0.001932 3 C 0.396277 0.001887 0.000818 0.000025 0.000742 0.000118 4 H -0.021811 0.002350 0.000060 0.000032 -0.000006 0.000006 5 C 0.002621 0.391173 -0.091708 -0.000211 0.246646 -0.041275 6 H -0.000063 -0.023300 0.003914 -0.000032 -0.044728 -0.000989 7 H 0.467699 0.000054 0.000007 0.000000 -0.000071 0.000000 8 H 0.000054 0.500306 -0.001501 0.001932 -0.041275 0.002894 9 C 0.000007 -0.001501 5.267895 0.398271 0.268843 -0.049950 10 H 0.000000 0.001932 0.398271 0.462422 -0.041344 0.002264 11 C -0.000071 -0.041275 0.268843 -0.041344 5.459646 0.391173 12 H 0.000000 0.002894 -0.049950 0.002264 0.391173 0.500306 13 C 0.000009 0.000118 0.548312 -0.040426 -0.078619 0.001887 14 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 0.000054 15 H 0.000001 -0.000989 -0.048455 -0.000441 0.387636 -0.023300 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.000818 0.000007 0.003914 0.000060 2 H 0.000025 0.000000 -0.000032 0.000032 3 C -0.000011 0.000009 -0.000048 0.000002 4 H 0.000002 0.000000 0.000000 0.000000 5 C 0.000742 -0.000071 -0.044728 -0.000006 6 H -0.000048 0.000001 -0.001539 0.000000 7 H 0.000009 0.000000 0.000001 0.000000 8 H 0.000118 0.000000 -0.000989 0.000006 9 C 0.548312 -0.051179 -0.048455 -0.054759 10 H -0.040426 -0.002170 -0.000441 0.002328 11 C -0.078619 0.002621 0.387636 -0.002003 12 H 0.001887 0.000054 -0.023300 0.002350 13 C 5.185863 0.396277 0.000914 0.399826 14 H 0.396277 0.467699 -0.000063 -0.021811 15 H 0.000914 -0.000063 0.504488 0.000067 16 H 0.399826 -0.021811 0.000067 0.471517 Mulliken charges: 1 1 C -0.191788 2 H 0.217192 3 C -0.415690 4 H 0.202392 5 C -0.457340 6 H 0.222576 7 H 0.208625 8 H 0.214033 9 C -0.191788 10 H 0.217192 11 C -0.457340 12 H 0.214033 13 C -0.415690 14 H 0.208625 15 H 0.222576 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025404 3 C -0.004673 5 C -0.020731 9 C 0.025404 11 C -0.020731 13 C -0.004673 APT charges: 1 1 C -0.480141 2 H 0.423339 3 C -0.903157 4 H 0.394924 5 C -0.914512 6 H 0.501430 7 H 0.595984 8 H 0.382133 9 C -0.480141 10 H 0.423339 11 C -0.914512 12 H 0.382133 13 C -0.903157 14 H 0.595984 15 H 0.501430 16 H 0.394924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056802 3 C 0.087752 5 C -0.030950 9 C -0.056802 11 C -0.030950 13 C 0.087752 Electronic spatial extent (au): = 723.7081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3208 XY= -0.0033 XZ= -0.5880 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6266 ZZ= 2.5001 XY= -0.0033 XZ= -0.5880 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0203 YYY= 0.6046 ZZZ= 0.0000 XYY= -0.0140 XXY= -7.6821 XXZ= 0.0016 XZZ= 0.0010 YZZ= -1.1670 YYZ= -0.0016 XYZ= -0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2071 YYYY= -258.7883 ZZZZ= -99.8168 XXXY= -0.2503 XXXZ= -37.9985 YYYX= -0.1199 YYYZ= -0.0308 ZZZX= -28.6681 ZZZY= -0.0256 XXYY= -131.7696 XXZZ= -117.7566 YYZZ= -63.0231 XXYZ= -0.0132 YYXZ= -11.5289 ZZXY= -0.0481 N-N= 2.192351234829D+02 E-N=-9.767315232625D+02 KE= 2.312753270865D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.614 -0.014 52.553 4.476 0.004 52.013 This type of calculation cannot be archived. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 5 minutes 22.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 15:57:22 2015.