Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18392. 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 25-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.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 H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 C 3 B8 1 A7 6 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 H 11 B11 9 A10 3 D9 0 H 11 B12 9 A11 3 D10 0 C 9 B13 3 A12 1 D11 0 H 14 B14 9 A13 3 D12 0 H 14 B15 9 A14 3 D13 0 Variables: B1 1.07586 B2 1.3893 B3 1.076 B4 1.07425 B5 1.38929 B6 1.076 B7 1.07425 B8 2.67694 B9 1.07586 B10 1.38929 B11 1.076 B12 1.07424 B13 1.3893 B14 1.076 B15 1.07425 A1 118.1791 A2 119.00704 A3 118.89006 A4 120.52884 A5 119.00724 A6 118.89043 A7 83.76183 A8 109.40716 A9 96.23957 A10 119.0076 A11 118.89008 A12 47.62774 A13 119.00746 A14 118.8897 D1 -18.05167 D2 -164.48865 D3 35.81771 D4 177.74197 D5 -35.81758 D6 -43.7304 D7 122.8303 D8 -0.00045 D9 134.01058 D10 -79.54857 D11 -126.29479 D12 -109.28666 D13 104.27593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075861 3 6 0 1.224635 0.000000 -0.656068 4 1 0 2.107072 0.291601 -0.113800 5 1 0 1.254141 0.251533 -1.700038 6 6 0 -1.152069 -0.415301 -0.656039 7 1 0 -2.081083 -0.440287 -0.113740 8 1 0 -1.265153 -0.188690 -1.700004 9 6 0 0.418080 -2.392516 -1.545633 10 1 0 0.418062 -2.392476 -2.621495 11 6 0 -0.806548 -2.392551 -0.889574 12 1 0 -1.688992 -2.684095 -1.431860 13 1 0 -0.836054 -2.644104 0.154386 14 6 0 1.570144 -1.977208 -0.889568 15 1 0 2.499175 -1.952245 -1.431839 16 1 0 1.683209 -2.203845 0.154398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121158 0.000000 4 H 2.130195 2.437227 1.076002 0.000000 5 H 2.127503 3.056429 1.074250 1.801457 0.000000 6 C 1.389289 2.121135 2.412715 3.378717 2.706372 7 H 2.130187 2.437193 3.378719 4.251623 3.757483 8 H 2.127494 3.056411 2.706372 3.757476 2.557468 9 C 2.878872 3.573675 2.676936 3.479558 2.777379 10 H 3.573647 4.423704 3.199594 4.042964 2.922139 11 C 2.676969 3.199650 3.147146 4.036790 3.448836 12 H 3.479552 4.042985 4.036761 5.000214 4.165557 13 H 2.777428 2.922223 3.448849 4.165606 4.023993 14 C 2.676945 3.199628 2.020705 2.457153 2.392489 15 H 3.479554 4.042981 2.457139 2.631694 2.545324 16 H 2.777402 2.922194 2.392505 2.545357 3.106753 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801464 0.000000 9 C 2.676961 3.479559 2.777400 0.000000 10 H 3.199617 4.042969 2.922162 1.075862 0.000000 11 C 2.020752 2.457172 2.392513 1.389289 2.121136 12 H 2.457155 2.631701 2.545307 2.130191 2.437200 13 H 2.392533 2.545348 3.106758 2.127489 3.056409 14 C 3.147146 4.036768 3.448842 1.389300 2.121158 15 H 4.036786 5.000216 4.165598 2.130198 2.437235 16 H 3.448840 4.165565 4.023990 2.127499 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801465 0.000000 14 C 2.412711 3.378718 2.706359 0.000000 15 H 3.378716 4.251628 3.757463 1.076001 0.000000 16 H 2.706358 3.757471 2.557443 1.074250 1.801458 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): 4.5896084 4.0334745 2.4711712 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 231.7453352909 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) = -231.619322329 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 6.87D-02 1.23D-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= 3.80D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-07 1.18D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-12 4.81D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303581 0.407693 0.438469 -0.044485 -0.049698 0.438494 2 H 0.407693 0.468772 -0.042396 -0.002379 0.002274 -0.042399 3 C 0.438469 -0.042396 5.372935 0.387630 0.397062 -0.112723 4 H -0.044485 -0.002379 0.387630 0.471785 -0.024086 0.003382 5 H -0.049698 0.002274 0.397062 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042399 -0.112723 0.003382 0.000558 5.372932 7 H -0.044487 -0.002380 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052701 0.000010 -0.055777 0.001084 -0.006376 -0.055771 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000219 11 C -0.055770 0.000219 -0.018448 0.000187 0.000460 0.093320 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006376 0.000397 0.000460 -0.000011 -0.000005 -0.020976 14 C -0.055775 0.000218 0.093358 -0.010549 -0.020981 -0.018448 15 H 0.001084 -0.000016 -0.010550 -0.000291 -0.000563 0.000187 16 H -0.006376 0.000397 -0.020980 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044487 -0.049699 -0.052701 0.000010 -0.055770 0.001084 2 H -0.002380 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003382 0.000558 -0.055777 0.000218 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006376 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055771 0.000219 0.093320 -0.010548 7 H 0.471783 -0.024085 0.001084 -0.000016 -0.010547 -0.000291 8 H -0.024085 0.474371 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303585 0.407692 0.438495 -0.044486 10 H -0.000016 0.000397 0.407692 0.468774 -0.042399 -0.002379 11 C -0.010547 -0.020978 0.438495 -0.042399 5.372933 0.387631 12 H -0.000291 -0.000563 -0.044486 -0.002379 0.387631 0.471782 13 H -0.000563 0.000957 -0.049699 0.002274 0.397063 -0.024085 14 C 0.000187 0.000460 0.438470 -0.042396 -0.112724 0.003382 15 H 0.000000 -0.000011 -0.044485 -0.002379 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006376 -0.055775 0.001084 -0.006376 2 H 0.000397 0.000218 -0.000016 0.000397 3 C 0.000460 0.093358 -0.010550 -0.020980 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020981 -0.000563 0.000958 6 C -0.020976 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438470 -0.044485 -0.049698 10 H 0.002274 -0.042396 -0.002379 0.002274 11 C 0.397063 -0.112724 0.003382 0.000558 12 H -0.024085 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001851 14 C 0.000558 5.372935 0.387630 0.397061 15 H -0.000042 0.387630 0.471783 -0.024085 16 H 0.001851 0.397061 -0.024085 0.474375 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433386 4 H 0.218417 5 H 0.223827 6 C -0.433382 7 H 0.218417 8 H 0.223827 9 C -0.225049 10 H 0.207327 11 C -0.433381 12 H 0.218418 13 H 0.223827 14 C -0.433385 15 H 0.218419 16 H 0.223826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008858 6 C 0.008863 9 C -0.017723 11 C 0.008864 14 C 0.008860 APT charges: 1 1 C -0.163543 2 H 0.355229 3 C -0.814593 4 H 0.461395 5 H 0.469514 6 C -0.814565 7 H 0.461393 8 H 0.469512 9 C -0.584138 10 H 0.579608 11 C -1.145931 12 H 0.602280 13 H 0.333747 14 C -1.145933 15 H 0.602292 16 H 0.333735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191686 3 C 0.116315 6 C 0.116340 9 C -0.004531 11 C -0.209904 14 C -0.209906 Electronic spatial extent (au): = 910.3273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9089 YY= -44.4857 ZZ= -36.4977 XY= 1.5460 XZ= 0.1819 YZ= -1.0406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0552 YY= -5.5216 ZZ= 2.4664 XY= 1.5460 XZ= 0.1819 YZ= -1.0406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5193 YYY= 159.6497 ZZZ= 84.6178 XYY= -12.9979 XXY= 43.6027 XXZ= 27.8268 XZZ= -7.9108 YZZ= 45.2693 YYZ= 36.8691 XYZ= -1.6298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.7784 YYYY= -751.9642 ZZZZ= -248.1742 XXXY= 30.2474 XXXZ= 23.4743 YYYX= 47.8327 YYYZ= -180.4518 ZZZX= 25.2909 ZZZY= -144.7249 XXYY= -164.3091 XXZZ= -94.9793 YYZZ= -156.5684 XXYZ= -45.7455 YYXZ= 16.0529 ZZXY= 11.1013 N-N= 2.317453352909D+02 E-N=-1.001830674499D+03 KE= 2.312257410088D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.833 2.162 56.839 -1.984 11.355 53.274 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 -0.000006933 0.000012615 0.000024404 2 1 0.000002725 -0.000004828 -0.000001386 3 6 -0.000037824 -0.000047192 -0.000005548 4 1 -0.000018442 0.000015798 0.000002763 5 1 -0.000023642 -0.000011504 0.000004192 6 6 0.000054615 -0.000020875 -0.000000141 7 1 0.000011266 0.000021826 0.000001871 8 1 0.000025182 -0.000004705 0.000001789 9 6 -0.000002860 -0.000014271 -0.000025096 10 1 0.000001172 0.000004543 0.000001797 11 6 0.000044389 0.000038756 -0.000000839 12 1 0.000018443 -0.000017555 -0.000002028 13 1 0.000021435 0.000013591 -0.000000645 14 6 -0.000052384 0.000031975 0.000006738 15 1 -0.000011326 -0.000021695 -0.000003454 16 1 -0.000025816 0.000003520 -0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054615 RMS 0.000021052 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 C 1 -0.000064( 2) 2 -0.000006( 16) 4 H 3 -0.000009( 3) 1 -0.000030( 17) 2 -0.000030( 30) 0 5 H 3 -0.000007( 4) 1 -0.000045( 18) 2 0.000022( 31) 0 6 C 1 -0.000076( 5) 3 -0.000135( 19) 5 -0.000045( 32) 0 7 H 6 -0.000009( 6) 1 -0.000028( 20) 3 0.000032( 33) 0 8 H 6 -0.000005( 7) 1 -0.000041( 21) 3 0.000026( 34) 0 9 C 3 -0.000023( 8) 1 -0.000001( 22) 6 0.000094( 35) 0 10 H 9 -0.000002( 9) 3 -0.000010( 23) 1 -0.000001( 36) 0 11 C 9 -0.000076( 10) 3 -0.000113( 24) 1 -0.000067( 37) 0 12 H 11 -0.000009( 11) 9 -0.000029( 25) 3 0.000033( 38) 0 13 H 11 -0.000004( 12) 9 -0.000040( 26) 3 0.000028( 39) 0 14 C 9 -0.000071( 13) 3 -0.000091( 27) 1 0.000122( 40) 0 15 H 14 -0.000009( 14) 9 -0.000031( 28) 3 -0.000031( 41) 0 16 H 14 -0.000008( 15) 9 -0.000043( 29) 3 -0.000024( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000134541 RMS 0.000050816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202198 1.197458 0.772813 2 1 0 -0.206201 1.196759 1.848675 3 6 0 1.008308 1.217712 0.122040 4 1 0 1.899278 1.487192 0.660996 5 1 0 1.044602 1.436711 -0.928453 6 6 0 -1.360689 0.758311 0.111481 7 1 0 -2.289178 0.757029 0.657091 8 1 0 -1.478423 1.017832 -0.925962 9 6 0 0.215882 -1.195058 -0.772819 10 1 0 0.211861 -1.195718 -1.848681 11 6 0 -1.022875 -1.174839 -0.111466 12 1 0 -1.896786 -1.488504 -0.657065 13 1 0 -1.045594 -1.458927 0.925970 14 6 0 1.361523 -0.803595 -0.122049 15 1 0 2.291079 -0.754927 -0.661007 16 1 0 1.469940 -0.997325 0.928441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.374496 2.111099 0.000000 4 H 2.124299 2.434743 1.075603 0.000000 5 H 2.122748 3.055246 1.073691 1.805372 0.000000 6 C 1.404391 2.131413 2.413153 3.385353 2.706864 7 H 2.136085 2.439678 3.372228 4.251625 3.753667 8 H 2.132335 3.057641 2.705936 3.761329 2.557562 9 C 2.878872 3.573678 2.692614 3.476220 2.763549 10 H 3.573650 4.423705 3.216009 4.042754 2.910319 11 C 2.661439 3.183329 3.147146 4.027664 3.429594 12 H 3.482898 4.043198 4.046008 5.000215 4.157198 13 H 2.791265 2.934047 3.468316 4.173979 4.023994 14 C 2.692623 3.216043 2.066404 2.479928 2.402019 15 H 3.476216 4.042770 2.479913 2.632166 2.535450 16 H 2.763574 2.910376 2.402036 2.535485 3.090873 6 7 8 9 10 6 C 0.000000 7 H 1.076933 0.000000 8 H 1.075871 1.797609 0.000000 9 C 2.661431 3.482903 2.791238 0.000000 10 H 3.183297 4.043181 2.933987 1.075870 0.000000 11 C 1.975068 2.434403 2.383010 1.404391 2.131413 12 H 2.434387 2.631235 2.555202 2.136089 2.439685 13 H 2.383028 2.555241 3.122712 2.132330 3.057640 14 C 3.147146 4.046014 3.468310 1.374496 2.111100 15 H 4.027659 5.000215 4.173970 2.124302 2.434751 16 H 3.429598 4.157206 4.023992 2.122744 3.055246 11 12 13 14 15 11 C 0.000000 12 H 1.076933 0.000000 13 H 1.075870 1.797610 0.000000 14 C 2.413149 3.372228 2.705923 0.000000 15 H 3.385352 4.251630 3.761316 1.075601 0.000000 16 H 2.706851 3.753655 2.557537 1.073692 1.805372 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): 4.5895157 4.0326418 2.4708427 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 231.7441520998 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.395016 2.260611 1.460406 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) = -231.620546772 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= 6.78D-02 1.21D-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= 3.72D-03 2.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 4.23D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.003510111 0.000553739 0.000373829 2 1 0.000125289 0.000069219 0.000002936 3 6 -0.003395825 0.012041980 0.002521682 4 1 -0.000116002 0.000050764 0.000033973 5 1 -0.000071439 -0.000669121 0.000287852 6 6 -0.000120326 -0.012612248 -0.003179660 7 1 0.000191914 0.000110572 -0.000154004 8 1 -0.000089361 0.000259751 0.000382745 9 6 0.003489280 0.000669463 -0.000374552 10 1 0.000141600 -0.000023545 -0.000002530 11 6 -0.004390468 0.011824540 0.003178755 12 1 0.000218504 -0.000039828 0.000153833 13 1 0.000003344 -0.000274004 -0.000381603 14 6 0.000888458 -0.012479568 -0.002520587 15 1 -0.000091278 -0.000087617 -0.000034640 16 1 -0.000293800 0.000605902 -0.000288030 ------------------------------------------------------------------- Cartesian Forces: Max 0.012612248 RMS 0.003795400 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000003( 1) 3 C 1 -0.004404( 2) 2 -0.000252( 16) 4 H 3 -0.000064( 3) 1 -0.000203( 17) 2 -0.000100( 30) 0 5 H 3 -0.000438( 4) 1 0.000030( 18) 2 0.000237( 31) 0 6 C 1 0.005068( 5) 3 -0.011904( 19) 5 -0.001279( 32) 0 7 H 6 -0.000246( 6) 1 -0.000001( 20) 3 0.000197( 33) 0 8 H 6 -0.000308( 7) 1 -0.000083( 21) 3 -0.000630( 34) 0 9 C 3 -0.000075( 8) 1 -0.045969( 22) 6 0.024596( 35) 0 10 H 9 0.000003( 9) 3 -0.000047( 23) 1 0.000272( 36) 0 11 C 9 0.005068( 10) 3 -0.027491( 24) 1 0.011404( 37) 0 12 H 11 -0.000246( 11) 9 -0.000002( 25) 3 0.000199( 38) 0 13 H 11 -0.000307( 12) 9 -0.000081( 26) 3 -0.000628( 39) 0 14 C 9 -0.004501( 13) 3 0.029584( 27) 1 -0.000377( 40) 0 15 H 14 -0.000063( 14) 9 -0.000203( 28) 3 -0.000100( 41) 0 16 H 14 -0.000439( 15) 9 0.000031( 29) 3 -0.001042( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.045968731 RMS 0.010597172 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 = 0.000006099 at pt 1 Maximum DWI gradient std dev = 0.024402408 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # 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 -0.195748 1.198404 0.773287 2 1 0 -0.203841 1.198792 1.849084 3 6 0 1.001733 1.239294 0.127187 4 1 0 1.899719 1.489406 0.662769 5 1 0 1.043714 1.424217 -0.928749 6 6 0 -1.360512 0.735360 0.106247 7 1 0 -2.288038 0.758845 0.654705 8 1 0 -1.481353 1.025104 -0.924022 9 6 0 0.222270 -1.193762 -0.773291 10 1 0 0.214774 -1.196851 -1.849089 11 6 0 -1.030492 -1.153187 -0.106234 12 1 0 -1.895093 -1.489837 -0.654680 13 1 0 -1.045891 -1.466747 0.924034 14 6 0 1.362657 -0.826126 -0.127197 15 1 0 2.292244 -0.756867 -0.662784 16 1 0 1.464870 -0.985863 0.928737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.361278 2.102375 0.000000 4 H 2.118461 2.432440 1.075074 0.000000 5 H 2.117588 3.053451 1.072827 1.808293 0.000000 6 C 1.419868 2.142460 2.415489 3.392257 2.706666 7 H 2.141250 2.442125 3.366259 4.251011 3.748415 8 H 2.136274 3.058157 2.704927 3.763659 2.556418 9 C 2.879080 3.575295 2.708908 3.474981 2.748227 10 H 3.575280 4.426152 3.234156 4.045299 2.898993 11 C 2.645814 3.168347 3.147759 4.020049 3.409087 12 H 3.486188 4.044490 4.055992 5.001216 4.147700 13 H 2.801517 2.944463 3.485740 4.181353 4.019568 14 C 2.708915 3.234176 2.112093 2.504829 2.410032 15 H 3.474981 4.045309 2.504822 2.637596 2.527191 16 H 2.748244 2.899027 2.410042 2.527210 3.071826 6 7 8 9 10 6 C 0.000000 7 H 1.077804 0.000000 8 H 1.077037 1.792767 0.000000 9 C 2.645808 3.486186 2.801503 0.000000 10 H 3.168329 4.044477 2.944432 1.075828 0.000000 11 C 1.928904 2.411703 2.370022 1.419868 2.142461 12 H 2.411699 2.631628 2.562939 2.141251 2.442129 13 H 2.370029 2.562952 3.132771 2.136273 3.058158 14 C 3.147759 4.055993 3.485739 1.361278 2.102376 15 H 4.020047 5.001214 4.181351 2.118462 2.432444 16 H 3.409089 4.147701 4.019569 2.117587 3.053452 11 12 13 14 15 11 C 0.000000 12 H 1.077804 0.000000 13 H 1.077037 1.792767 0.000000 14 C 2.415486 3.366257 2.704919 0.000000 15 H 3.392255 4.251012 3.763651 1.075073 0.000000 16 H 2.706658 3.748407 2.556403 1.072828 1.808294 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): 4.5878168 4.0303824 2.4692496 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 231.7361856246 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000011 0.000002 0.000000 Rot= 1.000000 0.000050 0.000009 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=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) = -231.623967009 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-02 1.15D-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= 3.51D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-12 3.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.005582346 0.000728559 0.000677501 2 1 0.000181632 0.000200356 0.000029052 3 6 -0.005744648 0.021885243 0.004579661 4 1 -0.000073433 0.000322612 0.000120398 5 1 -0.000082197 -0.001049417 0.000326402 6 6 0.000143832 -0.022869334 -0.005226574 7 1 0.000249436 0.000052688 -0.000269683 8 1 -0.000196552 0.000383515 0.000399801 9 6 0.005498743 0.001206904 -0.000676958 10 1 0.000238886 -0.000127341 -0.000028987 11 6 -0.007620931 0.021563326 0.005225899 12 1 0.000252706 0.000034968 0.000269755 13 1 -0.000054934 -0.000427251 -0.000399514 14 6 0.002017897 -0.022535940 -0.004579700 15 1 0.000040404 -0.000328475 -0.000120502 16 1 -0.000433186 0.000959587 -0.000326549 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869334 RMS 0.006823149 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000029( 1) 3 C 1 -0.007327( 2) 2 -0.000345( 16) 4 H 3 0.000088( 3) 1 -0.000382( 17) 2 -0.000506( 30) 0 5 H 3 -0.000565( 4) 1 0.000108( 18) 2 0.000987( 31) 0 6 C 1 0.008949( 5) 3 -0.021602( 19) 5 -0.002666( 32) 0 7 H 6 -0.000353( 6) 1 0.000176( 20) 3 0.000137( 33) 0 8 H 6 -0.000287( 7) 1 -0.000004( 21) 3 -0.000912( 34) 0 9 C 3 -0.000079( 8) 1 -0.085049( 22) 6 0.045973( 35) 0 10 H 9 0.000029( 9) 3 0.000090( 23) 1 0.000512( 36) 0 11 C 9 0.008949( 10) 3 -0.050680( 24) 1 0.021517( 37) 0 12 H 11 -0.000353( 11) 9 0.000176( 25) 3 0.000138( 38) 0 13 H 11 -0.000287( 12) 9 -0.000004( 26) 3 -0.000911( 39) 0 14 C 9 -0.007574( 13) 3 0.055095( 27) 1 -0.000938( 40) 0 15 H 14 0.000088( 14) 9 -0.000382( 28) 3 -0.000506( 41) 0 16 H 14 -0.000565( 15) 9 0.000108( 29) 3 -0.001679( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.085049269 RMS 0.019619899 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 = 0.000017064 at pt 18 Maximum DWI gradient std dev = 0.017231354 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # 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 -0.190200 1.199059 0.773924 2 1 0 -0.202144 1.201597 1.849633 3 6 0 0.995909 1.261320 0.132098 4 1 0 1.899600 1.494964 0.664756 5 1 0 1.043030 1.412689 -0.928222 6 6 0 -1.360181 0.712228 0.101236 7 1 0 -2.286487 0.758893 0.652068 8 1 0 -1.483758 1.029559 -0.921838 9 6 0 0.227711 -1.192497 -0.773928 10 1 0 0.217324 -1.198918 -1.849637 11 6 0 -1.038025 -1.131313 -0.101222 12 1 0 -1.893617 -1.489358 -0.652044 13 1 0 -1.046644 -1.471752 0.921850 14 6 0 1.364648 -0.848822 -0.132108 15 1 0 2.294017 -0.762137 -0.664772 16 1 0 1.460318 -0.975248 0.928211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.350064 2.094952 0.000000 4 H 2.113467 2.430499 1.074696 0.000000 5 H 2.112770 3.051475 1.072106 1.810542 0.000000 6 C 1.434701 2.153468 2.419424 3.399470 2.706631 7 H 2.145463 2.444307 3.361090 4.250328 3.743054 8 H 2.139540 3.058297 2.704301 3.765766 2.555678 9 C 2.879242 3.577643 2.726211 3.476704 2.734144 10 H 3.577631 4.429788 3.253650 4.050830 2.889859 11 C 2.629700 3.153887 3.148971 4.014187 3.389198 12 H 3.487492 4.044837 4.065768 5.002863 4.137879 13 H 2.808666 2.953093 3.502201 4.189015 4.013664 14 C 2.726218 3.253668 2.158350 2.532686 2.419022 15 H 3.476704 4.050840 2.532680 2.649097 2.522745 16 H 2.734159 2.889888 2.419031 2.522761 3.053312 6 7 8 9 10 6 C 0.000000 7 H 1.078720 0.000000 8 H 1.078263 1.787404 0.000000 9 C 2.629694 3.487489 2.808654 0.000000 10 H 3.153871 4.044827 2.953067 1.075779 0.000000 11 C 1.882397 2.387254 2.354030 1.434700 2.153468 12 H 2.387251 2.628629 2.566265 2.145464 2.444310 13 H 2.354035 2.566276 3.137963 2.139538 3.058298 14 C 3.148971 4.065768 3.502201 1.350063 2.094953 15 H 4.014185 5.002861 4.189015 2.113468 2.430502 16 H 3.389200 4.137880 4.013666 2.112769 3.051475 11 12 13 14 15 11 C 0.000000 12 H 1.078720 0.000000 13 H 1.078262 1.787405 0.000000 14 C 2.419421 3.361088 2.704293 0.000000 15 H 3.399469 4.250328 3.765758 1.074696 0.000000 16 H 2.706623 3.743046 2.555663 1.072106 1.810542 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): 4.5845550 4.0263538 2.4664067 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 231.7147313469 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000011 0.000002 0.000000 Rot= 1.000000 0.000070 0.000012 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) = -231.628958989 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= 6.29D-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= 3.24D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-12 3.26D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006006998 0.000525877 0.001076178 2 1 0.000145079 0.000345911 0.000061264 3 6 -0.006594293 0.028449981 0.005674166 4 1 -0.000116786 0.000858634 0.000200771 5 1 -0.000095977 -0.001174763 0.000388041 6 6 0.000600654 -0.029432721 -0.006267497 7 1 0.000297600 -0.000123389 -0.000352675 8 1 -0.000180754 0.000192605 0.000408801 9 6 0.005829522 0.001541618 -0.001075735 10 1 0.000253872 -0.000276571 -0.000061222 11 6 -0.009416949 0.027892649 0.006267265 12 1 0.000238161 0.000216920 0.000352655 13 1 -0.000104814 -0.000242282 -0.000408749 14 6 0.003445009 -0.028999839 -0.005674402 15 1 0.000181329 -0.000847376 -0.000200818 16 1 -0.000488652 0.001072746 -0.000388044 ------------------------------------------------------------------- Cartesian Forces: Max 0.029432721 RMS 0.008735634 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000061( 1) 3 C 1 -0.008451( 2) 2 -0.000228( 16) 4 H 3 0.000238( 3) 1 -0.000728( 17) 2 -0.001385( 30) 0 5 H 3 -0.000655( 4) 1 0.000112( 18) 2 0.002344( 31) 0 6 C 1 0.011116( 5) 3 -0.028152( 19) 5 -0.004214( 32) 0 7 H 6 -0.000432( 6) 1 0.000386( 20) 3 -0.000134( 33) 0 8 H 6 -0.000338( 7) 1 0.000145( 21) 3 -0.000610( 34) 0 9 C 3 0.000094( 8) 1 -0.112651( 22) 6 0.061971( 35) 0 10 H 9 0.000061( 9) 3 0.000368( 23) 1 0.000631( 36) 0 11 C 9 0.011116( 10) 3 -0.066997( 24) 1 0.029056( 37) 0 12 H 11 -0.000432( 11) 9 0.000386( 25) 3 -0.000134( 38) 0 13 H 11 -0.000338( 12) 9 0.000145( 26) 3 -0.000610( 39) 0 14 C 9 -0.008957( 13) 3 0.073912( 27) 1 -0.001314( 40) 0 15 H 14 0.000238( 14) 9 -0.000728( 28) 3 -0.001385( 41) 0 16 H 14 -0.000655( 15) 9 0.000113( 29) 3 -0.001871( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.112650565 RMS 0.026074212 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 = 0.000017507 at pt 28 Maximum DWI gradient std dev = 0.010884135 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # 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 -0.185711 1.199351 0.774761 2 1 0 -0.201371 1.205228 1.850361 3 6 0 0.990794 1.283780 0.136748 4 1 0 1.898636 1.505217 0.667019 5 1 0 1.042379 1.402817 -0.926904 6 6 0 -1.359494 0.689058 0.096529 7 1 0 -2.284556 0.756849 0.649083 8 1 0 -1.485246 1.030648 -0.919670 9 6 0 0.232034 -1.191250 -0.774765 10 1 0 0.219283 -1.202074 -1.850365 11 6 0 -1.045237 -1.109283 -0.096515 12 1 0 -1.892493 -1.486780 -0.649059 13 1 0 -1.047674 -1.473279 0.919682 14 6 0 1.367454 -0.871685 -0.136758 15 1 0 2.296587 -0.772110 -0.667035 16 1 0 1.456358 -0.966181 0.926892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.341027 2.088995 0.000000 4 H 2.109422 2.429057 1.074429 0.000000 5 H 2.108380 3.049452 1.071534 1.812250 0.000000 6 C 1.448505 2.164165 2.424699 3.406902 2.706632 7 H 2.148663 2.446175 3.356793 4.249643 3.737580 8 H 2.142043 3.058085 2.703861 3.767419 2.554887 9 C 2.879326 3.580815 2.744512 3.482418 2.721946 10 H 3.580803 4.434797 3.274648 4.060403 2.883700 11 C 2.612987 3.139968 3.150648 4.010609 3.370212 12 H 3.486499 4.043996 4.075149 5.005674 4.128007 13 H 2.811927 2.959187 3.517060 4.197144 4.006261 14 C 2.744518 3.274663 2.205155 2.564737 2.429684 15 H 3.482419 4.060412 2.564731 2.669136 2.524059 16 H 2.721960 2.883726 2.429692 2.524074 3.036460 6 7 8 9 10 6 C 0.000000 7 H 1.079654 0.000000 8 H 1.079424 1.781811 0.000000 9 C 2.612982 3.486497 2.811918 0.000000 10 H 3.139954 4.043987 2.959165 1.075730 0.000000 11 C 1.835771 2.360990 2.334629 1.448504 2.164165 12 H 2.360988 2.621595 2.564474 2.148664 2.446179 13 H 2.334634 2.564482 3.137568 2.142042 3.058086 14 C 3.150648 4.075149 3.517061 1.341026 2.088995 15 H 4.010607 5.005672 4.197144 2.109423 2.429060 16 H 3.370214 4.128008 4.006264 2.108379 3.049452 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079424 1.781811 0.000000 14 C 2.424696 3.356792 2.703853 0.000000 15 H 3.406900 4.249644 3.767412 1.074429 0.000000 16 H 2.706626 3.737573 2.554874 1.071534 1.812251 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): 4.5804063 4.0201837 2.4624219 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 231.6824158819 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000005 0.000001 0.000000 Rot= 1.000000 0.000097 0.000017 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) = -231.634824733 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= 6.02D-02 9.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 1.16D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 9.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 5.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.15D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.005205025 0.000060650 0.001404739 2 1 0.000030399 0.000475873 0.000088372 3 6 -0.006443748 0.031844119 0.005968195 4 1 -0.000203203 0.001556439 0.000277730 5 1 -0.000084537 -0.001039860 0.000459554 6 6 0.001227354 -0.032175969 -0.006379481 7 1 0.000335643 -0.000401148 -0.000416064 8 1 -0.000094511 -0.000162468 0.000372794 9 6 0.004917300 0.001707348 -0.001404351 10 1 0.000190055 -0.000437655 -0.000088337 11 6 -0.009757688 0.030685829 0.006379301 12 1 0.000179739 0.000491152 0.000416047 13 1 -0.000144090 0.000120962 -0.000372756 14 6 0.004737723 -0.032141841 -0.005968421 15 1 0.000336681 -0.001533116 -0.000277772 16 1 -0.000432142 0.000949686 -0.000459551 ------------------------------------------------------------------- Cartesian Forces: Max 0.032175969 RMS 0.009579612 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000088( 1) 3 C 1 -0.008237( 2) 2 0.000067( 16) 4 H 3 0.000395( 3) 1 -0.001167( 17) 2 -0.002550( 30) 0 5 H 3 -0.000692( 4) 1 0.000100( 18) 2 0.004052( 31) 0 6 C 1 0.011602( 5) 3 -0.031553( 19) 5 -0.005660( 32) 0 7 H 6 -0.000490( 6) 1 0.000641( 20) 3 -0.000582( 33) 0 8 H 6 -0.000387( 7) 1 0.000319( 21) 3 0.000018( 34) 0 9 C 3 0.000723( 8) 1 -0.127673( 22) 6 0.071335( 35) 0 10 H 9 0.000088( 9) 3 0.000720( 23) 1 0.000613( 36) 0 11 C 9 0.011602( 10) 3 -0.075736( 24) 1 0.033266( 37) 0 12 H 11 -0.000490( 11) 9 0.000641( 25) 3 -0.000582( 38) 0 13 H 11 -0.000387( 12) 9 0.000319( 26) 3 0.000019( 39) 0 14 C 9 -0.009100( 13) 3 0.085929( 27) 1 -0.001521( 40) 0 15 H 14 0.000395( 14) 9 -0.001167( 28) 3 -0.002550( 41) 0 16 H 14 -0.000692( 15) 9 0.000100( 29) 3 -0.001607( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127672786 RMS 0.029723023 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 = 0.000014767 at pt 33 Maximum DWI gradient std dev = 0.007883175 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # 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 -0.182296 1.199256 0.775756 2 1 0 -0.201772 1.209663 1.851226 3 6 0 0.986268 1.306701 0.141174 4 1 0 1.896617 1.521086 0.669715 5 1 0 1.041917 1.395273 -0.924806 6 6 0 -1.358370 0.666201 0.092186 7 1 0 -2.282326 0.752441 0.645738 8 1 0 -1.485746 1.028403 -0.917748 9 6 0 0.235214 -1.190003 -0.775759 10 1 0 0.220410 -1.206385 -1.851229 11 6 0 -1.051932 -1.087399 -0.092173 12 1 0 -1.891890 -1.481878 -0.645714 13 1 0 -1.048907 -1.471335 0.917760 14 6 0 1.370969 -0.894782 -0.141185 15 1 0 2.300070 -0.787722 -0.669731 16 1 0 1.453366 -0.959240 0.924795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.334084 2.084498 0.000000 4 H 2.106347 2.428207 1.074268 0.000000 5 H 2.104527 3.047551 1.071100 1.813515 0.000000 6 C 1.461015 2.174233 2.431042 3.414573 2.706879 7 H 2.150970 2.447643 3.353430 4.249112 3.732349 8 H 2.143858 3.057558 2.703631 3.768707 2.554158 9 C 2.879249 3.584746 2.763762 3.492801 2.712312 10 H 3.584736 4.441137 3.297244 4.074792 2.881277 11 C 2.595835 3.126670 3.152844 4.009814 3.352781 12 H 3.483069 4.041732 4.084013 5.010083 4.118630 13 H 2.811269 2.962557 3.530228 4.206212 3.998004 14 C 2.763767 3.297258 2.252610 2.601977 2.442681 15 H 3.492801 4.074799 2.601971 2.699534 2.532485 16 H 2.712324 2.881301 2.442689 2.532499 3.022258 6 7 8 9 10 6 C 0.000000 7 H 1.080533 0.000000 8 H 1.080454 1.776283 0.000000 9 C 2.595830 3.483066 2.811261 0.000000 10 H 3.126658 4.041724 2.962538 1.075696 0.000000 11 C 1.789695 2.333108 2.312225 1.461014 2.174233 12 H 2.333106 2.610071 2.557433 2.150971 2.447646 13 H 2.312229 2.557440 3.131870 2.143857 3.057559 14 C 3.152844 4.084012 3.530229 1.334084 2.084499 15 H 4.009812 5.010081 4.206213 2.106348 2.428210 16 H 3.352783 4.118630 3.998007 2.104526 3.047551 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.080454 1.776284 0.000000 14 C 2.431039 3.353428 2.703623 0.000000 15 H 3.414571 4.249113 3.768700 1.074268 0.000000 16 H 2.706873 3.732343 2.554146 1.071100 1.813516 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): 4.5758640 4.0111485 2.4572269 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 231.6372395411 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000003 -0.000001 0.000000 Rot= 1.000000 0.000124 0.000022 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) = -231.640976362 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= 5.77D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-03 1.76D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 8.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-12 2.99D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.003857829 -0.000464789 0.001569954 2 1 -0.000125964 0.000572014 0.000100969 3 6 -0.005889506 0.032736899 0.005812609 4 1 -0.000325234 0.002280536 0.000350364 5 1 -0.000045452 -0.000726866 0.000518933 6 6 0.001888762 -0.031615668 -0.005857263 7 1 0.000345880 -0.000679836 -0.000450259 8 1 0.000017296 -0.000520881 0.000298592 9 6 0.003471736 0.001744831 -0.001569603 10 1 0.000075553 -0.000581075 -0.000100939 11 6 -0.008945421 0.030383008 0.005857108 12 1 0.000094847 0.000756818 0.000450245 13 1 -0.000160452 0.000496023 -0.000298562 14 6 0.005561904 -0.032793808 -0.005812812 15 1 0.000467452 -0.002255680 -0.000350406 16 1 -0.000289230 0.000668476 -0.000518930 ------------------------------------------------------------------- Cartesian Forces: Max 0.032793808 RMS 0.009580573 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000101( 1) 3 C 1 -0.007323( 2) 2 0.000447( 16) 4 H 3 0.000528( 3) 1 -0.001646( 17) 2 -0.003770( 30) 0 5 H 3 -0.000676( 4) 1 0.000096( 18) 2 0.005758( 31) 0 6 C 1 0.010780( 5) 3 -0.032142( 19) 5 -0.006795( 32) 0 7 H 6 -0.000510( 6) 1 0.000875( 20) 3 -0.001036( 33) 0 8 H 6 -0.000402( 7) 1 0.000451( 21) 3 0.000688( 34) 0 9 C 3 0.002109( 8) 1 -0.130537( 22) 6 0.073853( 35) 0 10 H 9 0.000101( 9) 3 0.001070( 23) 1 0.000493( 36) 0 11 C 9 0.010780( 10) 3 -0.077184( 24) 1 0.033946( 37) 0 12 H 11 -0.000510( 11) 9 0.000875( 25) 3 -0.001036( 38) 0 13 H 11 -0.000402( 12) 9 0.000451( 26) 3 0.000688( 39) 0 14 C 9 -0.008673( 13) 3 0.092109( 27) 1 -0.001617( 40) 0 15 H 14 0.000528( 14) 9 -0.001646( 28) 3 -0.003770( 41) 0 16 H 14 -0.000676( 15) 9 0.000096( 29) 3 -0.001038( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.130536700 RMS 0.030710851 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= -0.0033222539 Current lowest Hessian eigenvalue = 0.0004352477 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454038 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # 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 -0.179875 1.198802 0.776852 2 1 0 -0.203544 1.214879 1.852156 3 6 0 0.982117 1.330170 0.145478 4 1 0 1.893254 1.543267 0.673034 5 1 0 1.041824 1.390592 -0.921943 6 6 0 -1.356778 0.644174 0.088245 7 1 0 -2.279913 0.745838 0.642072 8 1 0 -1.485261 1.023293 -0.916248 9 6 0 0.237338 -1.188755 -0.776855 10 1 0 0.220513 -1.211895 -1.852159 11 6 0 -1.057905 -1.066136 -0.088232 12 1 0 -1.891859 -1.474848 -0.642049 13 1 0 -1.050185 -1.466362 0.916261 14 6 0 1.375023 -0.918268 -0.145489 15 1 0 2.304429 -0.809730 -0.673051 16 1 0 1.451691 -0.954867 0.921932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.328952 2.081305 0.000000 4 H 2.104115 2.427906 1.074196 0.000000 5 H 2.101246 3.045889 1.070796 1.814441 0.000000 6 C 1.472036 2.183354 2.438092 3.422434 2.707565 7 H 2.152557 2.448593 3.350953 4.248785 3.727705 8 H 2.145093 3.056725 2.703588 3.769690 2.553644 9 C 2.878975 3.589363 2.783950 3.508302 2.705787 10 H 3.589354 4.448708 3.321549 4.094580 2.883192 11 C 2.578614 3.114172 3.155723 4.012213 3.337582 12 H 3.477438 4.038081 4.092440 5.016528 4.110424 13 H 2.807129 2.963403 3.541885 4.216736 3.989697 14 C 2.783954 3.321562 2.300980 2.645316 2.458605 15 H 3.508302 4.094586 2.645311 2.741825 2.549027 16 H 2.705798 2.883213 2.458612 2.549040 3.011486 6 7 8 9 10 6 C 0.000000 7 H 1.081313 0.000000 8 H 1.081317 1.771106 0.000000 9 C 2.578610 3.477435 2.807122 0.000000 10 H 3.114162 4.038073 2.963386 1.075685 0.000000 11 C 1.745173 2.304322 2.287785 1.472036 2.183354 12 H 2.304321 2.594418 2.545824 2.152557 2.448597 13 H 2.287788 2.545829 3.121821 2.145092 3.056726 14 C 3.155724 4.092439 3.541886 1.328952 2.081306 15 H 4.012212 5.016526 4.216737 2.104115 2.427909 16 H 3.337583 4.110424 3.989701 2.101245 3.045889 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081317 1.771106 0.000000 14 C 2.438090 3.350951 2.703582 0.000000 15 H 3.422433 4.248786 3.769683 1.074196 0.000000 16 H 2.707560 3.727699 2.553633 1.070796 1.814441 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): 4.5715898 3.9980678 2.4506337 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 231.5745444552 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000016 -0.000003 0.000000 Rot= 1.000000 0.000150 0.000026 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) = -231.646983919 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= 5.57D-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= 2.53D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-10 7.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-12 2.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002479397 -0.000857218 0.001569705 2 1 -0.000286220 0.000628644 0.000096580 3 6 -0.005327774 0.031896606 0.005489215 4 1 -0.000474460 0.002908151 0.000416371 5 1 0.000014038 -0.000334715 0.000557289 6 6 0.002418698 -0.028454044 -0.004994112 7 1 0.000327128 -0.000862032 -0.000452250 8 1 0.000121613 -0.000762042 0.000205223 9 6 0.002041889 0.001646603 -0.001569387 10 1 -0.000056009 -0.000688657 -0.000096552 11 6 -0.007374634 0.027588435 0.004993970 12 1 0.000015409 0.000921873 0.000452238 13 1 -0.000144095 0.000758242 -0.000205200 14 6 0.005805380 -0.031812863 -0.005489389 15 1 0.000539919 -0.002896708 -0.000416413 16 1 -0.000100277 0.000319725 -0.000557289 ------------------------------------------------------------------- Cartesian Forces: Max 0.031896606 RMS 0.008984106 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000097( 1) 3 C 1 -0.006149( 2) 2 0.000812( 16) 4 H 3 0.000609( 3) 1 -0.002116( 17) 2 -0.004838( 30) 0 5 H 3 -0.000620( 4) 1 0.000113( 18) 2 0.007125( 31) 0 6 C 1 0.009088( 5) 3 -0.030350( 19) 5 -0.007461( 32) 0 7 H 6 -0.000490( 6) 1 0.001018( 20) 3 -0.001335( 33) 0 8 H 6 -0.000373( 7) 1 0.000487( 21) 3 0.001180( 34) 0 9 C 3 0.004461( 8) 1 -0.122418( 22) 6 0.069915( 35) 0 10 H 9 0.000097( 9) 3 0.001363( 23) 1 0.000320( 36) 0 11 C 9 0.009088( 10) 3 -0.072115( 24) 1 0.031276( 37) 0 12 H 11 -0.000490( 11) 9 0.001018( 25) 3 -0.001335( 38) 0 13 H 11 -0.000373( 12) 9 0.000488( 26) 3 0.001180( 39) 0 14 C 9 -0.008154( 13) 3 0.093667( 27) 1 -0.001685( 40) 0 15 H 14 0.000609( 14) 9 -0.002116( 28) 3 -0.004838( 41) 0 16 H 14 -0.000620( 15) 9 0.000113( 29) 3 -0.000337( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.122418325 RMS 0.029364767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005515287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # 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 -0.178324 1.198094 0.778003 2 1 0 -0.206813 1.220862 1.853078 3 6 0 0.978078 1.354362 0.149807 4 1 0 1.888170 1.572251 0.677205 5 1 0 1.042266 1.389199 -0.918308 6 6 0 -1.354744 0.623672 0.084721 7 1 0 -2.277438 0.737679 0.638165 8 1 0 -1.483833 1.016180 -0.915280 9 6 0 0.238557 -1.187564 -0.778006 10 1 0 0.219467 -1.218634 -1.853081 11 6 0 -1.062944 -1.046159 -0.084708 12 1 0 -1.892298 -1.466334 -0.638142 13 1 0 -1.051254 -1.459186 0.915293 14 6 0 1.379429 -0.942396 -0.149818 15 1 0 2.309476 -0.838720 -0.677222 16 1 0 1.451635 -0.953405 0.918297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.325261 2.079164 0.000000 4 H 2.102511 2.427984 1.074193 0.000000 5 H 2.098531 3.044522 1.070608 1.815137 0.000000 6 C 1.481406 2.191225 2.445445 3.430354 2.708829 7 H 2.153558 2.448871 3.349205 4.248567 3.723912 8 H 2.145846 3.055566 2.703662 3.770362 2.553494 9 C 2.878596 3.594645 2.805194 3.529227 2.702839 10 H 3.594637 4.457407 3.347740 4.120189 2.889912 11 C 2.561932 3.102800 3.159632 4.018166 3.325322 12 H 3.470208 4.033368 4.100762 5.025442 4.104171 13 H 2.800355 2.962293 3.552494 4.229244 3.982237 14 C 2.805199 3.347751 2.350735 2.695595 2.478021 15 H 3.529226 4.120195 2.695590 2.797276 2.574405 16 H 2.702850 2.889932 2.478028 2.574418 3.004745 6 7 8 9 10 6 C 0.000000 7 H 1.081971 0.000000 8 H 1.082002 1.766511 0.000000 9 C 2.561929 3.470206 2.800350 0.000000 10 H 3.102791 4.033361 2.962279 1.075694 0.000000 11 C 1.703582 2.275878 2.262795 1.481405 2.191225 12 H 2.275877 2.575843 2.531111 2.153559 2.448874 13 H 2.262797 2.531115 3.108948 2.145845 3.055567 14 C 3.159632 4.100761 3.552495 1.325261 2.079165 15 H 4.018165 5.025440 4.229246 2.102511 2.427986 16 H 3.325324 4.104171 3.982241 2.098530 3.044523 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082002 1.766512 0.000000 14 C 2.445443 3.349204 2.703655 0.000000 15 H 3.430352 4.248567 3.770356 1.074193 0.000000 16 H 2.708824 3.723906 2.553483 1.070609 1.815137 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): 4.5683024 3.9791953 2.4422606 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 231.4829233897 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000032 -0.000006 0.000000 Rot= 1.000000 0.000173 0.000030 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) = -231.652558575 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= 5.39D-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= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 6.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-12 2.98D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.001324942 -0.000969684 0.001464261 2 1 -0.000420422 0.000647165 0.000079638 3 6 -0.004909107 0.029966471 0.005156132 4 1 -0.000639763 0.003351211 0.000470410 5 1 0.000080146 0.000058800 0.000574014 6 6 0.002698224 -0.023445982 -0.004009653 7 1 0.000286578 -0.000891055 -0.000424581 8 1 0.000201578 -0.000832536 0.000112532 9 6 0.000917687 0.001360971 -0.001463975 10 1 -0.000175986 -0.000751560 -0.000079612 11 6 -0.005413224 0.022971920 0.004009522 12 1 -0.000032585 0.000935435 0.000424571 13 1 -0.000092767 0.000851653 -0.000112515 14 6 0.005544661 -0.029855175 -0.005156277 15 1 0.000534673 -0.003369573 -0.000470449 16 1 0.000095364 -0.000028061 -0.000574018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029966471 RMS 0.008013511 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000080( 1) 3 C 1 -0.004918( 2) 2 0.001084( 16) 4 H 3 0.000621( 3) 1 -0.002527( 17) 2 -0.005604( 30) 0 5 H 3 -0.000542( 4) 1 0.000142( 18) 2 0.007920( 31) 0 6 C 1 0.006922( 5) 3 -0.026675( 19) 5 -0.007560( 32) 0 7 H 6 -0.000441( 6) 1 0.001030( 20) 3 -0.001384( 33) 0 8 H 6 -0.000306( 7) 1 0.000409( 21) 3 0.001390( 34) 0 9 C 3 0.007769( 8) 1 -0.105190( 22) 6 0.060504( 35) 0 10 H 9 0.000080( 9) 3 0.001562( 23) 1 0.000141( 36) 0 11 C 9 0.006922( 10) 3 -0.061762( 24) 1 0.025821( 37) 0 12 H 11 -0.000441( 11) 9 0.001030( 25) 3 -0.001384( 38) 0 13 H 11 -0.000306( 12) 9 0.000409( 26) 3 0.001391( 39) 0 14 C 9 -0.007748( 13) 3 0.091693( 27) 1 -0.001802( 40) 0 15 H 14 0.000621( 14) 9 -0.002527( 28) 3 -0.005604( 41) 0 16 H 14 -0.000542( 15) 9 0.000142( 29) 3 0.000359( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.105189708 RMS 0.026177582 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005025797 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # 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 -0.177525 1.197346 0.779200 2 1 0 -0.211624 1.227600 1.853950 3 6 0 0.973891 1.379499 0.154333 4 1 0 1.880934 1.608234 0.682478 5 1 0 1.043364 1.391473 -0.913864 6 6 0 -1.352352 0.605586 0.081623 7 1 0 -2.275017 0.729033 0.634121 8 1 0 -1.481509 1.008218 -0.914896 9 6 0 0.239055 -1.186589 -0.779202 10 1 0 0.217227 -1.226606 -1.853952 11 6 0 -1.066828 -1.028334 -0.081610 12 1 0 -1.892953 -1.457379 -0.634098 13 1 0 -1.051769 -1.450906 0.914908 14 6 0 1.384014 -0.967463 -0.154344 15 1 0 2.314871 -0.875024 -0.682496 16 1 0 1.453439 -0.955172 0.913853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322648 2.077791 0.000000 4 H 2.101294 2.428173 1.074236 0.000000 5 H 2.096359 3.043459 1.070520 1.815714 0.000000 6 C 1.488964 2.197568 2.452679 3.438091 2.710733 7 H 2.154028 2.448294 3.347941 4.248207 3.721121 8 H 2.146184 3.054053 2.703718 3.770629 2.553796 9 C 2.878420 3.600682 2.827770 3.555743 2.703970 10 H 3.600675 4.467167 3.376023 4.151833 2.901828 11 C 2.546666 3.093058 3.165101 4.027980 3.316779 12 H 3.462321 4.028195 4.109537 5.037218 4.100754 13 H 2.792124 2.960074 3.562719 4.244185 3.976570 14 C 2.827774 3.376034 2.402440 2.753437 2.501498 15 H 3.555743 4.151838 2.753432 2.866710 2.609075 16 H 2.703980 2.901846 2.501505 2.609087 3.002574 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082517 1.762683 0.000000 9 C 2.546663 3.462319 2.792120 0.000000 10 H 3.093050 4.028189 2.960062 1.075716 0.000000 11 C 1.666692 2.249518 2.239167 1.488963 2.197568 12 H 2.249517 2.556315 2.515412 2.154029 2.448297 13 H 2.239168 2.515415 3.095182 2.146183 3.054055 14 C 3.165101 4.109536 3.562721 1.322648 2.077792 15 H 4.027979 5.037217 4.244186 2.101294 2.428175 16 H 3.316781 4.100754 3.976574 2.096358 3.043459 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082517 1.762683 0.000000 14 C 2.452677 3.347939 2.703712 0.000000 15 H 3.438089 4.248207 3.770624 1.074236 0.000000 16 H 2.710728 3.721116 2.553786 1.070520 1.815714 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): 4.5666899 3.9522931 2.4315213 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 231.3415798668 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000049 -0.000009 0.000000 Rot= 1.000000 0.000190 0.000033 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) = -231.657535022 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= 5.26D-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= 2.21D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-10 6.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-12 2.90D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 1.54D-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 0.000467500 -0.000716627 0.001334447 2 1 -0.000509566 0.000632649 0.000058745 3 6 -0.004621455 0.027420506 0.004876744 4 1 -0.000803585 0.003558645 0.000504759 5 1 0.000137129 0.000404571 0.000571171 6 6 0.002690613 -0.017474348 -0.003055270 7 1 0.000233784 -0.000766164 -0.000376005 8 1 0.000253465 -0.000743896 0.000033858 9 6 0.000196858 0.000832210 -0.001334195 10 1 -0.000264779 -0.000768108 -0.000058720 11 6 -0.003395155 0.017351555 0.003055151 12 1 -0.000039899 0.000800049 0.000375994 13 1 -0.000013886 0.000785840 -0.000033847 14 6 0.004951839 -0.027362580 -0.004876860 15 1 0.000450909 -0.003620275 -0.000504794 16 1 0.000266230 -0.000334026 -0.000571178 ------------------------------------------------------------------- Cartesian Forces: Max 0.027420506 RMS 0.006884774 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000059( 1) 3 C 1 -0.003711( 2) 2 0.001219( 16) 4 H 3 0.000560( 3) 1 -0.002832( 17) 2 -0.005981( 30) 0 5 H 3 -0.000457( 4) 1 0.000166( 18) 2 0.008038( 31) 0 6 C 1 0.004644( 5) 3 -0.021798( 19) 5 -0.007075( 32) 0 7 H 6 -0.000374( 6) 1 0.000916( 20) 3 -0.001180( 33) 0 8 H 6 -0.000217( 7) 1 0.000234( 21) 3 0.001328( 34) 0 9 C 3 0.011671( 8) 1 -0.081859( 22) 6 0.047404( 35) 0 10 H 9 0.000059( 9) 3 0.001652( 23) 1 -0.000011( 36) 0 11 C 9 0.004644( 10) 3 -0.048056( 24) 1 0.018607( 37) 0 12 H 11 -0.000374( 11) 9 0.000916( 25) 3 -0.001181( 38) 0 13 H 11 -0.000217( 12) 9 0.000234( 26) 3 0.001329( 39) 0 14 C 9 -0.007472( 13) 3 0.087070( 27) 1 -0.002020( 40) 0 15 H 14 0.000560( 14) 9 -0.002832( 28) 3 -0.005981( 41) 0 16 H 14 -0.000457( 15) 9 0.000166( 29) 3 0.000963( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.087070309 RMS 0.021892583 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004926883 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51361 # 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 -0.177383 1.196911 0.780477 2 1 0 -0.217886 1.235030 1.854780 3 6 0 0.969349 1.405681 0.159220 4 1 0 1.871206 1.650736 0.689053 5 1 0 1.045134 1.397750 -0.908580 6 6 0 -1.349743 0.590877 0.078956 7 1 0 -2.272770 0.721239 0.630042 8 1 0 -1.478332 1.000681 -0.915104 9 6 0 0.239042 -1.186133 -0.780479 10 1 0 0.213855 -1.235721 -1.854782 11 6 0 -1.069362 -1.013612 -0.078943 12 1 0 -1.893482 -1.449285 -0.630019 13 1 0 -1.051337 -1.442738 0.915117 14 6 0 1.388621 -0.993633 -0.159231 15 1 0 2.320134 -0.918307 -0.689071 16 1 0 1.457233 -0.960476 0.908569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320809 2.076914 0.000000 4 H 2.100245 2.428176 1.074301 0.000000 5 H 2.094706 3.042673 1.070515 1.816268 0.000000 6 C 1.494603 2.202177 2.459376 3.445291 2.713246 7 H 2.153960 2.446735 3.346860 4.247351 3.719343 8 H 2.146152 3.052196 2.703579 3.770318 2.554523 9 C 2.879044 3.607687 2.851996 3.587661 2.709732 10 H 3.607680 4.477931 3.406461 4.189218 2.919160 11 C 2.533898 3.085561 3.172702 4.041720 3.312711 12 H 3.454975 4.023356 4.119408 5.052025 4.101057 13 H 2.783823 2.957710 3.573239 4.261683 3.973592 14 C 2.852000 3.406471 2.456401 2.818717 2.529471 15 H 3.587661 4.189223 2.818712 2.949702 2.652909 16 H 2.709741 2.919176 2.529477 2.652921 3.005509 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759743 0.000000 9 C 2.533896 3.454973 2.783820 0.000000 10 H 3.085554 4.023351 2.957700 1.075742 0.000000 11 C 1.636438 2.227231 2.218963 1.494602 2.202177 12 H 2.227231 2.538265 2.501191 2.153960 2.446738 13 H 2.218964 2.501193 3.082585 2.146151 3.052197 14 C 3.172702 4.119408 3.573241 1.320809 2.076915 15 H 4.041720 5.052024 4.261684 2.100246 2.428177 16 H 3.312713 4.101057 3.973596 2.094706 3.042673 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759743 0.000000 14 C 2.459374 3.346858 2.703573 0.000000 15 H 3.445290 4.247351 3.770313 1.074301 0.000000 16 H 2.713242 3.719339 2.554514 1.070515 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673178 3.9152384 2.4177846 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 231.1235691705 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000065 -0.000011 0.000000 Rot= 1.000000 0.000197 0.000034 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) = -231.661867153 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= 5.20D-02 6.00D-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= 2.10D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 5.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-12 2.76D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113797 -0.000103450 0.001244867 2 1 -0.000546620 0.000593171 0.000043156 3 6 -0.004385742 0.024606026 0.004659796 4 1 -0.000940178 0.003518778 0.000512879 5 1 0.000171367 0.000675376 0.000550983 6 6 0.002459435 -0.011619447 -0.002244123 7 1 0.000178577 -0.000542907 -0.000321551 8 1 0.000281579 -0.000558813 -0.000024325 9 6 -0.000142062 0.000058324 -0.001244650 10 1 -0.000313035 -0.000743512 -0.000043132 11 6 -0.001626997 0.011765180 0.002244018 12 1 -0.000016121 0.000571305 0.000321539 13 1 0.000075338 0.000621241 0.000024330 14 6 0.004219087 -0.024634994 -0.004659886 15 1 0.000308892 -0.003629099 -0.000512908 16 1 0.000390276 -0.000577179 -0.000550993 ------------------------------------------------------------------- Cartesian Forces: Max 0.024634994 RMS 0.005808997 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000043( 1) 3 C 1 -0.002606( 2) 2 0.001213( 16) 4 H 3 0.000441( 3) 1 -0.002987( 17) 2 -0.005945( 30) 0 5 H 3 -0.000373( 4) 1 0.000164( 18) 2 0.007519( 31) 0 6 C 1 0.002605( 5) 3 -0.016693( 19) 5 -0.006093( 32) 0 7 H 6 -0.000304( 6) 1 0.000728( 20) 3 -0.000814( 33) 0 8 H 6 -0.000124( 7) 1 0.000011( 21) 3 0.001091( 34) 0 9 C 3 0.015405( 8) 1 -0.056916( 22) 6 0.033294( 35) 0 10 H 9 0.000043( 9) 3 0.001636( 23) 1 -0.000113( 36) 0 11 C 9 0.002605( 10) 3 -0.033779( 24) 1 0.011126( 37) 0 12 H 11 -0.000304( 11) 9 0.000728( 25) 3 -0.000814( 38) 0 13 H 11 -0.000124( 12) 9 0.000011( 26) 3 0.001091( 39) 0 14 C 9 -0.007246( 13) 3 0.080562( 27) 1 -0.002353( 40) 0 15 H 14 0.000441( 14) 9 -0.002987( 28) 3 -0.005945( 41) 0 16 H 14 -0.000373( 15) 9 0.000164( 29) 3 0.001426( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.080561873 RMS 0.017519660 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025353 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82752 # 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 -0.177818 1.197254 0.781901 2 1 0 -0.225310 1.242991 1.855645 3 6 0 0.964367 1.432697 0.164575 4 1 0 1.859002 1.698112 0.696952 5 1 0 1.047420 1.408131 -0.902494 6 6 0 -1.347062 0.580133 0.076690 7 1 0 -2.270801 0.715457 0.625963 8 1 0 -1.474356 0.994595 -0.915867 9 6 0 0.238749 -1.186604 -0.781903 10 1 0 0.209572 -1.245729 -1.855647 11 6 0 -1.070484 -1.002595 -0.076677 12 1 0 -1.893591 -1.443177 -0.625940 13 1 0 -1.049660 -1.435664 0.915880 14 6 0 1.393096 -1.020738 -0.164586 15 1 0 2.324721 -0.967014 -0.696970 16 1 0 1.462905 -0.969466 0.902483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319512 2.076304 0.000000 4 H 2.099217 2.427769 1.074357 0.000000 5 H 2.093529 3.042112 1.070578 1.816860 0.000000 6 C 1.498430 2.205083 2.465217 3.451587 2.716234 7 H 2.153375 2.444268 3.345687 4.245695 3.718410 8 H 2.145809 3.050098 2.703083 3.769270 2.555494 9 C 2.881282 3.615928 2.878034 3.624061 2.720504 10 H 3.615923 4.489603 3.438746 4.231144 2.941677 11 C 2.524548 3.080721 3.182682 4.058843 3.313471 12 H 3.449315 4.019568 4.130798 5.069487 4.105604 13 H 2.776746 2.955994 3.584447 4.281215 3.973840 14 C 2.878037 3.438756 2.512270 2.889889 2.561914 15 H 3.624061 4.231149 2.889885 3.043486 2.704635 16 H 2.720512 2.941692 2.561920 2.704646 3.013891 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757693 0.000000 9 C 2.524546 3.449313 2.776743 0.000000 10 H 3.080715 4.019563 2.955986 1.075767 0.000000 11 C 1.614015 2.210468 2.203661 1.498430 2.205083 12 H 2.210467 2.523737 2.490492 2.153375 2.444270 13 H 2.203662 2.490494 3.072755 2.145809 3.050099 14 C 3.182683 4.130797 3.584449 1.319511 2.076305 15 H 4.058842 5.069485 4.281216 2.099217 2.427771 16 H 3.313473 4.105605 3.973844 2.093529 3.042112 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757693 0.000000 14 C 2.465215 3.345686 2.703078 0.000000 15 H 3.451585 4.245695 3.769266 1.074357 0.000000 16 H 2.716231 3.718406 2.555485 1.070578 1.816860 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): 4.5704869 3.8673177 2.4007630 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 230.8093221342 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000079 -0.000014 0.000000 Rot= 1.000000 0.000191 0.000033 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) = -231.665609774 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= 5.16D-02 5.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 5.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000483841 0.000736511 0.001217082 2 1 -0.000538372 0.000539635 0.000038631 3 6 -0.004131688 0.021789869 0.004482313 4 1 -0.001019716 0.003270559 0.000496490 5 1 0.000176454 0.000859033 0.000516995 6 6 0.002145979 -0.006908781 -0.001653449 7 1 0.000130077 -0.000310210 -0.000278118 8 1 0.000293548 -0.000362402 -0.000061491 9 6 -0.000205334 -0.000857267 -0.001216898 10 1 -0.000323439 -0.000690330 -0.000038608 11 6 -0.000324298 0.007227326 0.001653359 12 1 0.000017168 0.000335953 0.000278104 13 1 0.000153213 0.000440513 0.000061492 14 6 0.003503018 -0.021899606 -0.004482382 15 1 0.000149885 -0.003422569 -0.000496512 16 1 0.000457345 -0.000748234 -0.000517007 ------------------------------------------------------------------- Cartesian Forces: Max 0.021899606 RMS 0.004929931 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000039( 1) 3 C 1 -0.001712( 2) 2 0.001098( 16) 4 H 3 0.000300( 3) 1 -0.002973( 17) 2 -0.005554( 30) 0 5 H 3 -0.000296( 4) 1 0.000127( 18) 2 0.006539( 31) 0 6 C 1 0.001077( 5) 3 -0.012414( 19) 5 -0.004812( 32) 0 7 H 6 -0.000245( 6) 1 0.000547( 20) 3 -0.000428( 33) 0 8 H 6 -0.000048( 7) 1 -0.000193( 21) 3 0.000815( 34) 0 9 C 3 0.018079( 8) 1 -0.035323( 22) 6 0.021064( 35) 0 10 H 9 0.000039( 9) 3 0.001540( 23) 1 -0.000165( 36) 0 11 C 9 0.001077( 10) 3 -0.021856( 24) 1 0.004901( 37) 0 12 H 11 -0.000245( 11) 9 0.000547( 25) 3 -0.000429( 38) 0 13 H 11 -0.000048( 12) 9 -0.000193( 26) 3 0.000815( 39) 0 14 C 9 -0.006980( 13) 3 0.072955( 27) 1 -0.002762( 40) 0 15 H 14 0.000300( 14) 9 -0.002973( 28) 3 -0.005554( 41) 0 16 H 14 -0.000296( 15) 9 0.000127( 29) 3 0.001727( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.072955480 RMS 0.013983742 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249339 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14143 # 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 -0.178756 1.198780 0.783544 2 1 0 -0.233482 1.251257 1.856658 3 6 0 0.958989 1.460104 0.170428 4 1 0 1.844816 1.747826 0.705976 5 1 0 1.049913 1.422291 -0.895731 6 6 0 -1.344379 0.573075 0.074721 7 1 0 -2.269153 0.712055 0.621769 8 1 0 -1.469649 0.990282 -0.917119 9 6 0 0.238384 -1.188357 -0.783545 10 1 0 0.204687 -1.256278 -1.856660 11 6 0 -1.070354 -0.995045 -0.074709 12 1 0 -1.893194 -1.439418 -0.621746 13 1 0 -1.046695 -1.430010 0.917132 14 6 0 1.397332 -1.048344 -0.170439 15 1 0 2.328235 -1.018593 -0.705994 16 1 0 1.470053 -0.981941 0.895719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318584 2.075807 0.000000 4 H 2.098169 2.426927 1.074377 0.000000 5 H 2.092737 3.041710 1.070697 1.817500 0.000000 6 C 1.500871 2.206654 2.470118 3.456803 2.719482 7 H 2.152402 2.441239 3.344277 4.243189 3.717989 8 H 2.145258 3.047959 2.702179 3.767491 2.556420 9 C 2.885861 3.625610 2.905802 3.663396 2.736175 10 H 3.625605 4.502050 3.472289 4.275718 2.968590 11 C 2.518811 3.078377 3.194695 4.078115 3.318603 12 H 3.445900 4.017072 4.143635 5.088624 4.114162 13 H 2.771588 2.955202 3.596261 4.301635 3.977167 14 C 2.905805 3.472297 2.569172 2.964273 2.598228 15 H 3.663396 4.275723 2.964269 3.143315 2.761888 16 H 2.736182 2.968604 2.598233 2.761897 3.027564 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756358 0.000000 9 C 2.518810 3.445899 2.771586 0.000000 10 H 3.078372 4.017068 2.955194 1.075790 0.000000 11 C 1.598880 2.199180 2.193312 1.500871 2.206654 12 H 2.199179 2.513267 2.483965 2.152402 2.441241 13 H 2.193312 2.483966 3.066135 2.145257 3.047961 14 C 3.194696 4.143635 3.596263 1.318584 2.075808 15 H 4.078115 5.088623 4.301637 2.098169 2.426928 16 H 3.318605 4.114163 3.977171 2.092737 3.041710 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756359 0.000000 14 C 2.470117 3.344275 2.702175 0.000000 15 H 3.456802 4.243189 3.767487 1.074377 0.000000 16 H 2.719479 3.717985 2.556412 1.070697 1.817500 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): 4.5761572 3.8100624 2.3808053 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 230.4014831262 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000089 -0.000016 0.000000 Rot= 1.000000 0.000174 0.000030 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) = -231.668862731 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= 5.13D-02 5.27D-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= 1.95D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-12 2.48D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000718507 0.001579267 0.001226087 2 1 -0.000503093 0.000482336 0.000043769 3 6 -0.003840627 0.019152064 0.004307465 4 1 -0.001025688 0.002898662 0.000467048 5 1 0.000157085 0.000958098 0.000475720 6 6 0.001883064 -0.003784996 -0.001294535 7 1 0.000093517 -0.000138090 -0.000254979 8 1 0.000296582 -0.000216263 -0.000082979 9 6 -0.000140300 -0.001729589 -0.001225935 10 1 -0.000309689 -0.000624445 -0.000043748 11 6 0.000487772 0.004199457 0.001294459 12 1 0.000041146 0.000161635 0.000254965 13 1 0.000205634 0.000304052 0.000082977 14 6 0.002882243 -0.019319445 -0.004307518 15 1 0.000018142 -0.003074740 -0.000467064 16 1 0.000472719 -0.000848003 -0.000475732 ------------------------------------------------------------------- Cartesian Forces: Max 0.019319445 RMS 0.004260920 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000044( 1) 3 C 1 -0.001098( 2) 2 0.000932( 16) 4 H 3 0.000180( 3) 1 -0.002818( 17) 2 -0.004941( 30) 0 5 H 3 -0.000234( 4) 1 0.000062( 18) 2 0.005349( 31) 0 6 C 1 0.000123( 5) 3 -0.009543( 19) 5 -0.003474( 32) 0 7 H 6 -0.000206( 6) 1 0.000428( 20) 3 -0.000139( 33) 0 8 H 6 0.000004( 7) 1 -0.000334( 21) 3 0.000602( 34) 0 9 C 3 0.019229( 8) 1 -0.019999( 22) 6 0.012316( 35) 0 10 H 9 0.000044( 9) 3 0.001404( 23) 1 -0.000180( 36) 0 11 C 9 0.000123( 10) 3 -0.013804( 24) 1 0.000671( 37) 0 12 H 11 -0.000206( 11) 9 0.000428( 25) 3 -0.000139( 38) 0 13 H 11 0.000004( 12) 9 -0.000334( 26) 3 0.000602( 39) 0 14 C 9 -0.006630( 13) 3 0.065033( 27) 1 -0.003162( 40) 0 15 H 14 0.000180( 14) 9 -0.002817( 28) 3 -0.004941( 41) 0 16 H 14 -0.000234( 15) 9 0.000062( 29) 3 0.001875( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.065033432 RMS 0.011548461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # 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 -0.180138 1.201665 0.785443 2 1 0 -0.242087 1.259642 1.857908 3 6 0 0.953307 1.487522 0.176769 4 1 0 1.829367 1.797585 0.715858 5 1 0 1.052289 1.439603 -0.888431 6 6 0 -1.341643 0.568743 0.072881 7 1 0 -2.267796 0.710564 0.617213 8 1 0 -1.464252 0.987362 -0.918824 9 6 0 0.238062 -1.191540 -0.785445 10 1 0 0.199436 -1.267086 -1.857910 11 6 0 -1.069249 -0.990042 -0.072869 12 1 0 -1.892423 -1.437555 -0.617190 13 1 0 -1.042609 -1.425432 0.918837 14 6 0 1.401286 -1.076064 -0.176780 15 1 0 2.330577 -1.070643 -0.715877 16 1 0 1.478159 -0.997420 0.888419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317914 2.075362 0.000000 4 H 2.097158 2.425816 1.074354 0.000000 5 H 2.092211 3.041410 1.070861 1.818170 0.000000 6 C 1.502474 2.207416 2.474216 3.461037 2.722762 7 H 2.151231 2.438095 3.342627 4.240057 3.717718 8 H 2.144621 3.045992 2.700940 3.765179 2.557034 9 C 2.893097 3.636778 2.935099 3.704191 2.756173 10 H 3.636774 4.515153 3.506580 4.321245 2.998902 11 C 2.516107 3.077853 3.208017 4.098161 3.327047 12 H 3.444529 4.015544 4.157478 5.108313 4.125886 13 H 2.768264 2.955049 3.608274 4.321722 3.982868 14 C 2.935102 3.506587 2.626338 3.039393 2.637579 15 H 3.704191 4.321249 3.039390 3.244658 2.822256 16 H 2.756180 2.998915 2.637585 2.822264 3.045922 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755480 0.000000 9 C 2.516106 3.444528 2.768263 0.000000 10 H 3.077848 4.015541 2.955042 1.075816 0.000000 11 C 1.589105 2.191983 2.186732 1.502474 2.207417 12 H 2.191983 2.505808 2.480834 2.151231 2.438097 13 H 2.186732 2.480834 3.062084 2.144621 3.045993 14 C 3.208018 4.157478 3.608277 1.317914 2.075362 15 H 4.098161 5.108312 4.321723 2.097159 2.425817 16 H 3.327049 4.125887 3.982872 2.092210 3.041410 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755480 0.000000 14 C 2.474215 3.342626 2.700936 0.000000 15 H 3.461036 4.240057 3.765175 1.074354 0.000000 16 H 2.722759 3.717714 2.557028 1.070861 1.818170 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): 4.5841111 3.7463305 2.3586876 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 229.9223210292 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000099 -0.000017 0.000000 Rot= 1.000000 0.000150 0.000026 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) = -231.671714177 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= 5.12D-02 5.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 2.39D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.40D-08. 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 -0.000871959 0.002237071 0.001229634 2 1 -0.000459444 0.000426335 0.000051895 3 6 -0.003533161 0.016769156 0.004109497 4 1 -0.000970262 0.002492159 0.000435643 5 1 0.000125277 0.000988740 0.000433777 6 6 0.001720382 -0.001997566 -0.001116623 7 1 0.000068842 -0.000041360 -0.000249903 8 1 0.000295762 -0.000132849 -0.000096584 9 6 -0.000061584 -0.002400391 -0.001229508 10 1 -0.000287623 -0.000556944 -0.000051876 11 6 0.000940926 0.002462748 0.001116559 12 1 0.000050738 0.000062268 0.000249889 13 1 0.000233156 0.000225295 0.000096581 14 6 0.002363344 -0.016973506 -0.004109538 15 1 -0.000067580 -0.002673533 -0.000435654 16 1 0.000453186 -0.000887622 -0.000433788 ------------------------------------------------------------------- Cartesian Forces: Max 0.016973506 RMS 0.003736929 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000052( 1) 3 C 1 -0.000750( 2) 2 0.000762( 16) 4 H 3 0.000099( 3) 1 -0.002579( 17) 2 -0.004255( 30) 0 5 H 3 -0.000187( 4) 1 -0.000010( 18) 2 0.004152( 31) 0 6 C 1 -0.000389( 5) 3 -0.007970( 19) 5 -0.002249( 32) 0 7 H 6 -0.000184( 6) 1 0.000378( 20) 3 0.000029( 33) 0 8 H 6 0.000035( 7) 1 -0.000410( 21) 3 0.000479( 34) 0 9 C 3 0.019040( 8) 1 -0.010733( 22) 6 0.006824( 35) 0 10 H 9 0.000052( 9) 3 0.001260( 23) 1 -0.000181( 36) 0 11 C 9 -0.000389( 10) 3 -0.009224( 24) 1 -0.001820( 37) 0 12 H 11 -0.000184( 11) 9 0.000378( 25) 3 0.000029( 38) 0 13 H 11 0.000035( 12) 9 -0.000410( 26) 3 0.000479( 39) 0 14 C 9 -0.006210( 13) 3 0.057382( 27) 1 -0.003476( 40) 0 15 H 14 0.000099( 14) 9 -0.002579( 28) 3 -0.004255( 41) 0 16 H 14 -0.000187( 15) 9 -0.000010( 29) 3 0.001903( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.057382014 RMS 0.009879375 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 = 0.006133650 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76962 # 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 -0.181929 1.205849 0.787589 2 1 0 -0.250995 1.268003 1.859420 3 6 0 0.947394 1.514752 0.183573 4 1 0 1.813262 1.846007 0.726409 5 1 0 1.054335 1.459418 -0.880695 6 6 0 -1.338742 0.566145 0.070994 7 1 0 -2.266661 0.710251 0.612018 8 1 0 -1.458145 0.985217 -0.921012 9 6 0 0.237797 -1.196084 -0.787590 10 1 0 0.193892 -1.277974 -1.859421 11 6 0 -1.067401 -0.986613 -0.070982 12 1 0 -1.891461 -1.436875 -0.611995 13 1 0 -1.037591 -1.421342 0.921025 14 6 0 1.404957 -1.103685 -0.183584 15 1 0 2.331848 -1.121658 -0.726428 16 1 0 1.486803 -1.015366 0.880683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074966 0.000000 4 H 2.096266 2.424657 1.074304 0.000000 5 H 2.091845 3.041177 1.071058 1.818847 0.000000 6 C 1.503645 2.207774 2.477690 3.464498 2.725888 7 H 2.150012 2.435160 3.340798 4.236602 3.717318 8 H 2.143997 3.044335 2.699468 3.762586 2.557155 9 C 2.902868 3.649289 2.965690 3.745478 2.779765 10 H 3.649285 4.528764 3.541314 4.366708 3.031762 11 C 2.515571 3.078354 3.221959 4.117984 3.337734 12 H 3.444608 4.014397 4.171825 5.127730 4.139858 13 H 2.766243 2.954979 3.620034 4.340601 3.990129 14 C 2.965693 3.541321 2.683352 3.113758 2.679253 15 H 3.745478 4.366712 3.113755 3.344653 2.884058 16 H 2.779772 3.031773 2.679258 2.884066 3.068231 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754846 0.000000 9 C 2.515570 3.444608 2.766242 0.000000 10 H 3.078351 4.014395 2.954974 1.075851 0.000000 11 C 1.582669 2.187250 2.182509 1.503644 2.207774 12 H 2.187250 2.499827 2.479876 2.150012 2.435162 13 H 2.182510 2.479877 3.059656 2.143997 3.044336 14 C 3.221960 4.171825 3.620037 1.317431 2.074966 15 H 4.117984 5.127729 4.340602 2.096266 2.424658 16 H 3.337736 4.139859 3.990133 2.091845 3.041177 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754846 0.000000 14 C 2.477689 3.340797 2.699465 0.000000 15 H 3.464497 4.236602 3.762583 1.074304 0.000000 16 H 2.725886 3.717315 2.557149 1.071058 1.818848 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): 4.5941784 3.6788647 2.3352210 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 229.3991776290 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000110 -0.000019 0.000000 Rot= 1.000000 0.000127 0.000022 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) = -231.674225085 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= 5.11D-02 4.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.37D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.32D-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 -0.000968565 0.002635940 0.001200024 2 1 -0.000417367 0.000371749 0.000057334 3 6 -0.003232046 0.014648112 0.003883531 4 1 -0.000882088 0.002108297 0.000406705 5 1 0.000091951 0.000972690 0.000394517 6 6 0.001635616 -0.001045762 -0.001053869 7 1 0.000053252 0.000003076 -0.000255530 8 1 0.000294212 -0.000094194 -0.000107523 9 6 -0.000017202 -0.002808341 -0.001199922 10 1 -0.000266555 -0.000491311 -0.000057318 11 6 0.001183986 0.001538574 0.001053816 12 1 0.000051141 0.000015177 0.000255517 13 1 0.000244811 0.000188401 0.000107520 14 6 0.001927276 -0.014876060 -0.003883562 15 1 -0.000114814 -0.002282517 -0.000406712 16 1 0.000416390 -0.000883831 -0.000394528 ------------------------------------------------------------------- Cartesian Forces: Max 0.014876060 RMS 0.003299558 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000057( 1) 3 C 1 -0.000602( 2) 2 0.000608( 16) 4 H 3 0.000053( 3) 1 -0.002314( 17) 2 -0.003597( 30) 0 5 H 3 -0.000153( 4) 1 -0.000073( 18) 2 0.003051( 31) 0 6 C 1 -0.000636( 5) 3 -0.007249( 19) 5 -0.001199( 32) 0 7 H 6 -0.000175( 6) 1 0.000373( 20) 3 0.000112( 33) 0 8 H 6 0.000054( 7) 1 -0.000443( 21) 3 0.000423( 34) 0 9 C 3 0.017989( 8) 1 -0.005736( 22) 6 0.003510( 35) 0 10 H 9 0.000057( 9) 3 0.001120( 23) 1 -0.000183( 36) 0 11 C 9 -0.000636( 10) 3 -0.006875( 24) 1 -0.003222( 37) 0 12 H 11 -0.000175( 11) 9 0.000373( 25) 3 0.000112( 38) 0 13 H 11 0.000054( 12) 9 -0.000443( 26) 3 0.000423( 39) 0 14 C 9 -0.005758( 13) 3 0.050316( 27) 1 -0.003668( 40) 0 15 H 14 0.000053( 14) 9 -0.002314( 28) 3 -0.003597( 41) 0 16 H 14 -0.000153( 15) 9 -0.000072( 29) 3 0.001852( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.050316129 RMS 0.008608017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08386 # 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 -0.184099 1.211127 0.789934 2 1 0 -0.260190 1.276184 1.861158 3 6 0 0.941286 1.541708 0.190816 4 1 0 1.796874 1.892496 0.737545 5 1 0 1.055961 1.481222 -0.872586 6 6 0 -1.335575 0.564594 0.068909 7 1 0 -2.265684 0.710588 0.605940 8 1 0 -1.451247 0.983347 -0.923762 9 6 0 0.237545 -1.201786 -0.789935 10 1 0 0.188017 -1.288788 -1.861159 11 6 0 -1.064948 -0.984080 -0.068896 12 1 0 -1.890428 -1.436860 -0.605918 13 1 0 -1.031737 -1.417244 0.923774 14 6 0 1.408353 -1.131116 -0.190827 15 1 0 2.332197 -1.170949 -0.737565 16 1 0 1.495728 -1.035327 0.872574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074630 0.000000 4 H 2.095533 2.423604 1.074242 0.000000 5 H 2.091571 3.040994 1.071276 1.819511 0.000000 6 C 1.504587 2.207934 2.480667 3.467367 2.728748 7 H 2.148811 2.432586 3.338823 4.233037 3.716617 8 H 2.143432 3.043049 2.697825 3.759891 2.556675 9 C 2.914776 3.662836 2.997312 3.786724 2.806273 10 H 3.662832 4.542644 3.576272 4.411604 3.066523 11 C 2.516430 3.079211 3.236052 4.137035 3.349909 12 H 3.445548 4.013072 4.186318 5.146426 4.155421 13 H 2.764912 2.954408 3.631177 4.357763 3.998312 14 C 2.997315 3.576278 2.740035 3.186699 2.722735 15 H 3.786725 4.411608 3.186697 3.441979 2.946358 16 H 2.806279 3.066533 2.722739 2.946365 3.093864 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 2.516430 3.445547 2.764912 0.000000 10 H 3.079207 4.013070 2.954403 1.075892 0.000000 11 C 1.578170 2.183820 2.179631 1.504587 2.207934 12 H 2.183820 2.494184 2.480183 2.148812 2.432588 13 H 2.179632 2.480184 3.058139 2.143432 3.043050 14 C 3.236053 4.186318 3.631179 1.317086 2.074630 15 H 4.137036 5.146425 4.357765 2.095533 2.423604 16 H 3.349911 4.155422 3.998316 2.091571 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754336 0.000000 14 C 2.480666 3.338822 2.697823 0.000000 15 H 3.467367 4.233036 3.759889 1.074242 0.000000 16 H 2.728746 3.716614 2.556670 1.071276 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062780 3.6097091 2.3110609 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 228.8548770645 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000118 -0.000021 0.000000 Rot= 1.000000 0.000107 0.000019 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) = -231.676438896 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= 5.10D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 7.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.33D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017082 0.002793090 0.001131007 2 1 -0.000378875 0.000317140 0.000058143 3 6 -0.002947329 0.012771544 0.003636654 4 1 -0.000785109 0.001770504 0.000380655 5 1 0.000062900 0.000929353 0.000358680 6 6 0.001584864 -0.000535051 -0.001056030 7 1 0.000043655 0.000022483 -0.000265818 8 1 0.000293360 -0.000079569 -0.000117516 9 6 -0.000009554 -0.002972598 -0.001130925 10 1 -0.000248865 -0.000426875 -0.000058129 11 6 0.001309453 0.001040897 0.001055985 12 1 0.000048695 -0.000006336 0.000265807 13 1 0.000248974 0.000174349 0.000117512 14 6 0.001558693 -0.013014161 -0.003636676 15 1 -0.000138142 -0.001931851 -0.000380659 16 1 0.000374362 -0.000852920 -0.000358689 ------------------------------------------------------------------- Cartesian Forces: Max 0.013014161 RMS 0.002918128 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000058( 1) 3 C 1 -0.000582( 2) 2 0.000472( 16) 4 H 3 0.000028( 3) 1 -0.002058( 17) 2 -0.003013( 30) 0 5 H 3 -0.000129( 4) 1 -0.000119( 18) 2 0.002078( 31) 0 6 C 1 -0.000737( 5) 3 -0.006976( 19) 5 -0.000322( 32) 0 7 H 6 -0.000172( 6) 1 0.000386( 20) 3 0.000152( 33) 0 8 H 6 0.000067( 7) 1 -0.000455( 21) 3 0.000404( 34) 0 9 C 3 0.016502( 8) 1 -0.003285( 22) 6 0.001418( 35) 0 10 H 9 0.000058( 9) 3 0.000984( 23) 1 -0.000191( 36) 0 11 C 9 -0.000737( 10) 3 -0.005693( 24) 1 -0.004055( 37) 0 12 H 11 -0.000172( 11) 9 0.000386( 25) 3 0.000152( 38) 0 13 H 11 0.000067( 12) 9 -0.000455( 26) 3 0.000404( 39) 0 14 C 9 -0.005301( 13) 3 0.043955( 27) 1 -0.003744( 40) 0 15 H 14 0.000028( 14) 9 -0.002058( 28) 3 -0.003013( 41) 0 16 H 14 -0.000129( 15) 9 -0.000119( 29) 3 0.001756( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043954608 RMS 0.007551037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39814 # 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 -0.186615 1.217243 0.792409 2 1 0 -0.269668 1.283975 1.863059 3 6 0 0.935003 1.568356 0.198469 4 1 0 1.780389 1.936883 0.749256 5 1 0 1.057159 1.504672 -0.864143 6 6 0 -1.332087 0.563707 0.066497 7 1 0 -2.264825 0.711348 0.598776 8 1 0 -1.443442 0.981435 -0.927178 9 6 0 0.237252 -1.208393 -0.792410 10 1 0 0.181743 -1.299333 -1.863060 11 6 0 -1.061968 -0.982062 -0.066485 12 1 0 -1.889362 -1.437284 -0.598755 13 1 0 -1.025043 -1.412798 0.927190 14 6 0 1.411480 -1.158315 -0.198481 15 1 0 2.331743 -1.218297 -0.749276 16 1 0 1.504809 -1.056979 0.864131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074358 0.000000 4 H 2.094958 2.422722 1.074177 0.000000 5 H 2.091352 3.040856 1.071505 1.820144 0.000000 6 C 1.505379 2.207976 2.483231 3.469768 2.731301 7 H 2.147645 2.430425 3.336706 4.229461 3.715518 8 H 2.142941 3.042153 2.696026 3.757180 2.555534 9 C 2.928314 3.677007 3.029692 3.827632 2.835157 10 H 3.677004 4.556448 3.611225 4.455666 3.102682 11 C 2.518112 3.079904 3.250035 4.155078 3.363154 12 H 3.446912 4.011133 4.200771 5.164224 4.172233 13 H 2.763737 2.952800 3.641441 4.372925 4.007003 14 C 3.029694 3.611231 2.796308 3.257998 2.767697 15 H 3.827633 4.455670 3.257996 3.536205 3.008707 16 H 2.835162 3.102691 2.767701 3.008713 3.122399 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753896 0.000000 9 C 2.518111 3.446911 2.763736 0.000000 10 H 3.079901 4.011131 2.952796 1.075938 0.000000 11 C 1.574818 2.181073 2.177530 1.505379 2.207976 12 H 2.181073 2.488308 2.481312 2.147646 2.430427 13 H 2.177530 2.481312 3.057137 2.142941 3.042154 14 C 3.250036 4.200771 3.641443 1.316841 2.074359 15 H 4.155078 5.164224 4.372927 2.094958 2.422722 16 H 3.363157 4.172234 4.007006 2.091352 3.040856 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753896 0.000000 14 C 2.483230 3.336705 2.696023 0.000000 15 H 3.469767 4.229461 3.757178 1.074177 0.000000 16 H 2.731300 3.715516 2.555530 1.071505 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203415 3.5402563 2.2866835 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 228.3054586321 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000122 -0.000021 0.000000 Rot= 1.000000 0.000089 0.000016 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) = -231.678390442 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= 5.09D-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= 1.79D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 2.25D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.37D-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 -0.001023350 0.002764830 0.001028932 2 1 -0.000342856 0.000261857 0.000054787 3 6 -0.002680843 0.011117995 0.003378710 4 1 -0.000691888 0.001482153 0.000356941 5 1 0.000039634 0.000872715 0.000326124 6 6 0.001535323 -0.000244150 -0.001091259 7 1 0.000037716 0.000033324 -0.000277280 8 1 0.000293146 -0.000076043 -0.000126358 9 6 -0.000025039 -0.002948116 -0.001028868 10 1 -0.000233731 -0.000362644 -0.000054776 11 6 0.001361511 0.000750419 0.001091220 12 1 0.000046785 -0.000018551 0.000277271 13 1 0.000249972 0.000170958 0.000126354 14 6 0.001248593 -0.011368242 -0.003378725 15 1 -0.000148236 -0.001628972 -0.000356942 16 1 0.000333264 -0.000807534 -0.000326132 ------------------------------------------------------------------- Cartesian Forces: Max 0.011368242 RMS 0.002578911 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000055( 1) 3 C 1 -0.000635( 2) 2 0.000350( 16) 4 H 3 0.000014( 3) 1 -0.001826( 17) 2 -0.002513( 30) 0 5 H 3 -0.000111( 4) 1 -0.000151( 18) 2 0.001234( 31) 0 6 C 1 -0.000756( 5) 3 -0.006895( 19) 5 0.000406( 32) 0 7 H 6 -0.000173( 6) 1 0.000404( 20) 3 0.000178( 33) 0 8 H 6 0.000076( 7) 1 -0.000458( 21) 3 0.000402( 34) 0 9 C 3 0.014850( 8) 1 -0.002255( 22) 6 -0.000020( 35) 0 10 H 9 0.000055( 9) 3 0.000850( 23) 1 -0.000203( 36) 0 11 C 9 -0.000756( 10) 3 -0.005056( 24) 1 -0.004599( 37) 0 12 H 11 -0.000173( 11) 9 0.000404( 25) 3 0.000178( 38) 0 13 H 11 0.000076( 12) 9 -0.000458( 26) 3 0.000402( 39) 0 14 C 9 -0.004856( 13) 3 0.038309( 27) 1 -0.003729( 40) 0 15 H 14 0.000014( 14) 9 -0.001826( 28) 3 -0.002513( 41) 0 16 H 14 -0.000111( 15) 9 -0.000151( 29) 3 0.001640( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.038309470 RMS 0.006641035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285682 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71243 # 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 -0.189436 1.223939 0.794937 2 1 0 -0.279400 1.291122 1.865051 3 6 0 0.928559 1.594682 0.206507 4 1 0 1.763896 1.979178 0.761569 5 1 0 1.057955 1.529569 -0.855397 6 6 0 -1.328265 0.563279 0.063651 7 1 0 -2.264069 0.712510 0.590349 8 1 0 -1.434603 0.979289 -0.931366 9 6 0 0.236869 -1.215649 -0.794938 10 1 0 0.175011 -1.309358 -1.865051 11 6 0 -1.058517 -0.980364 -0.063639 12 1 0 -1.888256 -1.438120 -0.590328 13 1 0 -1.017457 -1.407781 0.931379 14 6 0 1.414346 -1.185266 -0.206518 15 1 0 2.330571 -1.263679 -0.761588 16 1 0 1.514001 -1.080130 0.855385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.094518 2.422014 1.074114 0.000000 5 H 2.091171 3.040758 1.071738 1.820736 0.000000 6 C 1.506049 2.207921 2.485448 3.471789 2.733571 7 H 2.146513 2.428697 3.334432 4.225904 3.713975 8 H 2.142526 3.041658 2.694067 3.754491 2.553708 9 C 2.942963 3.691338 3.062562 3.868003 2.866018 10 H 3.691335 4.569754 3.645907 4.498684 3.139825 11 C 2.520200 3.080019 3.263788 4.172035 3.377292 12 H 3.448407 4.008250 4.215125 5.181097 4.190179 13 H 2.762279 2.949669 3.650644 4.385915 4.015959 14 C 3.062564 3.645912 2.852137 3.327624 2.813963 15 H 3.868004 4.498688 3.327623 3.627293 3.070926 16 H 2.866023 3.139833 2.813966 3.070931 3.153614 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753512 0.000000 9 C 2.520200 3.448407 2.762279 0.000000 10 H 3.080017 4.008248 2.949666 1.075988 0.000000 11 C 1.572197 2.178733 2.175921 1.506049 2.207921 12 H 2.178733 2.482024 2.483138 2.146513 2.428698 13 H 2.175921 2.483138 3.056458 2.142526 3.041659 14 C 3.263789 4.215126 3.650646 1.316667 2.074146 15 H 4.172035 5.181098 4.385917 2.094518 2.422015 16 H 3.377294 4.190181 4.015962 2.091171 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753512 0.000000 14 C 2.485448 3.334431 2.694065 0.000000 15 H 3.471789 4.225904 3.754490 1.074114 0.000000 16 H 2.733570 3.713973 2.553705 1.071738 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362608 3.4714474 2.2624251 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 227.7614129205 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000119 -0.000021 0.000000 Rot= 1.000000 0.000074 0.000013 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) = -231.680109714 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= 5.09D-02 4.23D-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= 1.76D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.17D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994713 0.002611688 0.000904109 2 1 -0.000308095 0.000206590 0.000048380 3 6 -0.002432622 0.009665995 0.003118121 4 1 -0.000606963 0.001238601 0.000335044 5 1 0.000021497 0.000811486 0.000296647 6 6 0.001472289 -0.000067943 -0.001139447 7 1 0.000034177 0.000042079 -0.000287900 8 1 0.000292636 -0.000077367 -0.000133114 9 6 -0.000050039 -0.002794319 -0.000904059 10 1 -0.000219774 -0.000298858 -0.000048371 11 6 0.001361979 0.000563265 0.001139414 12 1 0.000046424 -0.000027989 0.000287892 13 1 0.000249046 0.000172029 0.000133111 14 6 0.000989665 -0.009918120 -0.003118130 15 1 -0.000150942 -0.001371050 -0.000335044 16 1 0.000295435 -0.000756087 -0.000296653 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918120 RMS 0.002275475 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000048( 1) 3 C 1 -0.000725( 2) 2 0.000240( 16) 4 H 3 0.000007( 3) 1 -0.001619( 17) 2 -0.002089( 30) 0 5 H 3 -0.000098( 4) 1 -0.000171( 18) 2 0.000510( 31) 0 6 C 1 -0.000724( 5) 3 -0.006873( 19) 5 0.001009( 32) 0 7 H 6 -0.000176( 6) 1 0.000419( 20) 3 0.000199( 33) 0 8 H 6 0.000082( 7) 1 -0.000455( 21) 3 0.000406( 34) 0 9 C 3 0.013182( 8) 1 -0.002008( 22) 6 -0.001077( 35) 0 10 H 9 0.000048( 9) 3 0.000719( 23) 1 -0.000216( 36) 0 11 C 9 -0.000724( 10) 3 -0.004665( 24) 1 -0.004971( 37) 0 12 H 11 -0.000176( 11) 9 0.000419( 25) 3 0.000199( 38) 0 13 H 11 0.000082( 12) 9 -0.000455( 26) 3 0.000406( 39) 0 14 C 9 -0.004431( 13) 3 0.033342( 27) 1 -0.003648( 40) 0 15 H 14 0.000007( 14) 9 -0.001619( 28) 3 -0.002089( 41) 0 16 H 14 -0.000098( 15) 9 -0.000171( 29) 3 0.001519( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033341599 RMS 0.005852052 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 = 0.006255268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02673 # 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 -0.192515 1.230983 0.797440 2 1 0 -0.289323 1.297343 1.867061 3 6 0 0.921966 1.620681 0.214900 4 1 0 1.747436 2.019438 0.774524 5 1 0 1.058375 1.555820 -0.846375 6 6 0 -1.324120 0.563198 0.060280 7 1 0 -2.263412 0.714135 0.580513 8 1 0 -1.424623 0.976784 -0.936422 9 6 0 0.236361 -1.223320 -0.797441 10 1 0 0.167786 -1.318577 -1.867061 11 6 0 -1.054645 -0.978882 -0.060268 12 1 0 -1.887087 -1.439426 -0.580491 13 1 0 -1.008918 -1.402040 0.936434 14 6 0 1.416962 -1.211960 -0.214911 15 1 0 2.328740 -1.307136 -0.774544 16 1 0 1.523299 -1.104683 0.846363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316544 2.073983 0.000000 4 H 2.094182 2.421455 1.074052 0.000000 5 H 2.091022 3.040697 1.071970 1.821281 0.000000 6 C 1.506609 2.207766 2.487385 3.473505 2.735618 7 H 2.145414 2.427420 3.331986 4.222364 3.711968 8 H 2.142191 3.041575 2.691956 3.751857 2.551210 9 C 2.958240 3.705355 3.095679 3.907672 2.898572 10 H 3.705353 4.582101 3.680025 4.540442 3.177594 11 C 2.522387 3.079208 3.277261 4.187895 3.392276 12 H 3.449834 4.004157 4.229383 5.197073 4.209268 13 H 2.760189 2.944580 3.658656 4.396614 4.025052 14 C 3.095681 3.680029 2.907509 3.395604 2.861456 15 H 3.907673 4.540445 3.395603 3.715322 3.132970 16 H 2.898576 3.177601 2.861460 3.132975 3.187443 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753180 0.000000 9 C 2.522387 3.449834 2.760188 0.000000 10 H 3.079206 4.004155 2.944577 1.076041 0.000000 11 C 1.570083 2.176701 2.174663 1.506609 2.207766 12 H 2.176701 2.475354 2.485685 2.145414 2.427421 13 H 2.174663 2.485685 3.056010 2.142191 3.041576 14 C 3.277262 4.229384 3.658658 1.316544 2.073983 15 H 4.187896 5.197074 4.396616 2.094182 2.421456 16 H 3.392278 4.209270 4.025055 2.091022 3.040697 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753180 0.000000 14 C 2.487384 3.331985 2.691955 0.000000 15 H 3.473505 4.222364 3.751855 1.074052 0.000000 16 H 2.735617 3.711967 2.551207 1.071970 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538906 3.4039372 2.2385281 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 227.2296395507 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000110 -0.000019 0.000000 Rot= 1.000000 0.000059 0.000010 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) = -231.681623334 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= 5.09D-02 4.09D-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 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 7.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.13D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.42D-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 -0.000939541 0.002384446 0.000767003 2 1 -0.000274078 0.000153048 0.000039873 3 6 -0.002203252 0.008394502 0.002860717 4 1 -0.000531257 0.001033530 0.000314475 5 1 0.000007188 0.000750331 0.000270193 6 6 0.001393631 0.000041716 -0.001186567 7 1 0.000032623 0.000050028 -0.000296252 8 1 0.000290701 -0.000080678 -0.000136683 9 6 -0.000075205 -0.002561819 -0.000766966 10 1 -0.000205931 -0.000236947 -0.000039866 11 6 0.001325178 0.000433418 0.001186538 12 1 0.000047658 -0.000035996 0.000296246 13 1 0.000246105 0.000174487 0.000136680 14 6 0.000774221 -0.008644197 -0.002860721 15 1 -0.000149270 -0.001152456 -0.000314474 16 1 0.000261232 -0.000703413 -0.000270197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644197 RMS 0.002004168 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000040( 1) 3 C 1 -0.000827( 2) 2 0.000140( 16) 4 H 3 0.000003( 3) 1 -0.001437( 17) 2 -0.001733( 30) 0 5 H 3 -0.000087( 4) 1 -0.000184( 18) 2 -0.000098( 31) 0 6 C 1 -0.000662( 5) 3 -0.006839( 19) 5 0.001498( 32) 0 7 H 6 -0.000179( 6) 1 0.000429( 20) 3 0.000217( 33) 0 8 H 6 0.000085( 7) 1 -0.000449( 21) 3 0.000411( 34) 0 9 C 3 0.011580( 8) 1 -0.002178( 22) 6 -0.001872( 35) 0 10 H 9 0.000040( 9) 3 0.000590( 23) 1 -0.000229( 36) 0 11 C 9 -0.000662( 10) 3 -0.004385( 24) 1 -0.005209( 37) 0 12 H 11 -0.000179( 11) 9 0.000429( 25) 3 0.000217( 38) 0 13 H 11 0.000085( 12) 9 -0.000449( 26) 3 0.000411( 39) 0 14 C 9 -0.004031( 13) 3 0.028991( 27) 1 -0.003518( 40) 0 15 H 14 0.000003( 14) 9 -0.001437( 28) 3 -0.001733( 41) 0 16 H 14 -0.000087( 15) 9 -0.000184( 29) 3 0.001400( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.028990762 RMS 0.005169202 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 = 0.006312024 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34104 # 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 -0.195804 1.238173 0.799842 2 1 0 -0.299346 1.302370 1.869020 3 6 0 0.915235 1.646350 0.223619 4 1 0 1.731036 2.057725 0.788155 5 1 0 1.058432 1.583388 -0.837107 6 6 0 -1.319678 0.563389 0.056318 7 1 0 -2.262849 0.716301 0.569163 8 1 0 -1.413430 0.973833 -0.942405 9 6 0 0.235706 -1.231198 -0.799843 10 1 0 0.160062 -1.326705 -1.869020 11 6 0 -1.050401 -0.977555 -0.056306 12 1 0 -1.885824 -1.441272 -0.569142 13 1 0 -0.999389 -1.395467 0.942417 14 6 0 1.419335 -1.238391 -0.223630 15 1 0 2.326296 -1.348715 -0.788175 16 1 0 1.532702 -1.130598 0.837095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073855 0.000000 4 H 2.093923 2.421008 1.073993 0.000000 5 H 2.090905 3.040667 1.072198 1.821776 0.000000 6 C 1.507068 2.207501 2.489102 3.474979 2.737519 7 H 2.144351 2.426613 3.329357 4.218826 3.709494 8 H 2.141942 3.041912 2.689716 3.749310 2.548086 9 C 2.973716 3.718612 3.128821 3.946488 2.932604 10 H 3.718610 4.593041 3.713284 4.580710 3.215673 11 C 2.524436 3.077177 3.290435 4.202670 3.408117 12 H 3.451045 3.998639 4.243561 5.212189 4.229541 13 H 2.757197 2.937172 3.665394 4.404946 4.034218 14 C 3.128823 3.713288 2.962411 3.461971 2.910162 15 H 3.946489 4.580713 3.461970 3.800393 3.194856 16 H 2.932608 3.215680 2.910165 3.194860 3.223911 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 2.524436 3.451045 2.757197 0.000000 10 H 3.077176 3.998638 2.937169 1.076096 0.000000 11 C 1.568344 2.174946 2.173678 1.507068 2.207501 12 H 2.174946 2.468402 2.489019 2.144351 2.426614 13 H 2.173678 2.489019 3.055743 2.141942 3.041913 14 C 3.290437 4.243562 3.665395 1.316454 2.073855 15 H 4.202670 5.212189 4.404948 2.093923 2.421008 16 H 3.408119 4.229542 4.034221 2.090905 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752905 0.000000 14 C 2.489102 3.329356 2.689715 0.000000 15 H 3.474979 4.218826 3.749309 1.073993 0.000000 16 H 2.737518 3.709493 2.548084 1.072198 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730753 3.3381907 2.2151732 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 226.7149054947 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000093 -0.000016 0.000000 Rot= 1.000000 0.000044 0.000008 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) = -231.682955211 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= 5.08D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.10D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.45D-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 -0.000865728 0.002121750 0.000627276 2 1 -0.000240842 0.000103395 0.000029920 3 6 -0.001993615 0.007283485 0.002609892 4 1 -0.000464534 0.000861214 0.000294600 5 1 -0.000004520 0.000691223 0.000246807 6 6 0.001302825 0.000108709 -0.001221852 7 1 0.000033024 0.000056613 -0.000301181 8 1 0.000286380 -0.000084469 -0.000136094 9 6 -0.000094859 -0.002289648 -0.000627248 10 1 -0.000191504 -0.000178961 -0.000029915 11 6 0.001262478 0.000339591 0.001221828 12 1 0.000050268 -0.000042055 0.000301176 13 1 0.000240756 0.000176587 0.000136091 14 6 0.000594639 -0.007527931 -0.002609893 15 1 -0.000144938 -0.000967722 -0.000294598 16 1 0.000230170 -0.000651781 -0.000246810 ------------------------------------------------------------------- Cartesian Forces: Max 0.007527931 RMS 0.001762305 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000030( 1) 3 C 1 -0.000928( 2) 2 0.000052( 16) 4 H 3 0.000001( 3) 1 -0.001276( 17) 2 -0.001434( 30) 0 5 H 3 -0.000078( 4) 1 -0.000192( 18) 2 -0.000591( 31) 0 6 C 1 -0.000586( 5) 3 -0.006754( 19) 5 0.001877( 32) 0 7 H 6 -0.000182( 6) 1 0.000432( 20) 3 0.000230( 33) 0 8 H 6 0.000084( 7) 1 -0.000437( 21) 3 0.000413( 34) 0 9 C 3 0.010086( 8) 1 -0.002541( 22) 6 -0.002454( 35) 0 10 H 9 0.000030( 9) 3 0.000469( 23) 1 -0.000238( 36) 0 11 C 9 -0.000586( 10) 3 -0.004155( 24) 1 -0.005325( 37) 0 12 H 11 -0.000182( 11) 9 0.000432( 25) 3 0.000230( 38) 0 13 H 11 0.000084( 12) 9 -0.000437( 26) 3 0.000413( 39) 0 14 C 9 -0.003659( 13) 3 0.025191( 27) 1 -0.003350( 40) 0 15 H 14 0.000001( 14) 9 -0.001276( 28) 3 -0.001434( 41) 0 16 H 14 -0.000078( 15) 9 -0.000192( 29) 3 0.001286( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025191081 RMS 0.004579314 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 = 0.006523921 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65534 # 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 -0.199249 1.245341 0.802077 2 1 0 -0.309362 1.305982 1.870865 3 6 0 0.908371 1.671688 0.232625 4 1 0 1.714709 2.094106 0.802472 5 1 0 1.058119 1.612251 -0.827622 6 6 0 -1.314965 0.563795 0.051725 7 1 0 -2.262366 0.719055 0.556260 8 1 0 -1.400998 0.970381 -0.949330 9 6 0 0.234895 -1.239110 -0.802077 10 1 0 0.151864 -1.333501 -1.870865 11 6 0 -1.045830 -0.976339 -0.051713 12 1 0 -1.884434 -1.443699 -0.556239 13 1 0 -0.988865 -1.388004 0.949342 14 6 0 1.421470 -1.264555 -0.232637 15 1 0 2.323275 -1.388478 -0.802492 16 1 0 1.542196 -1.157856 0.827610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073751 0.000000 4 H 2.093714 2.420634 1.073938 0.000000 5 H 2.090818 3.040664 1.072419 1.822224 0.000000 6 C 1.507433 2.207113 2.490658 3.476262 2.739351 7 H 2.143327 2.426292 3.326533 4.215271 3.706555 8 H 2.141782 3.042663 2.687384 3.746891 2.544419 9 C 2.989028 3.730728 3.161792 3.984314 2.967931 10 H 3.730726 4.602188 3.745415 4.619275 3.253784 11 C 2.526166 3.073708 3.303301 4.216377 3.424827 12 H 3.451928 3.991545 4.257665 5.226470 4.251012 13 H 2.753123 2.927198 3.670818 4.410893 4.043424 14 C 3.161794 3.745419 3.016830 3.526761 2.960075 15 H 3.984315 4.619278 3.526760 3.882609 3.256628 16 H 2.967935 3.253790 2.960078 3.256631 3.263069 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752689 0.000000 9 C 2.526166 3.451928 2.753123 0.000000 10 H 3.073706 3.991544 2.927196 1.076155 0.000000 11 C 1.566890 2.173465 2.172919 1.507433 2.207113 12 H 2.173465 2.461299 2.493194 2.143327 2.426293 13 H 2.172919 2.493194 3.055616 2.141781 3.042663 14 C 3.303302 4.257665 3.670820 1.316385 2.073751 15 H 4.216378 5.226471 4.410894 2.093714 2.420634 16 H 3.424829 4.251014 4.043427 2.090818 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752689 0.000000 14 C 2.490658 3.326532 2.687383 0.000000 15 H 3.476262 4.215271 3.746891 1.073938 0.000000 16 H 2.739350 3.706554 2.544417 1.072419 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936757 3.2745265 2.1924932 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 226.2205723669 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000072 -0.000013 0.000000 Rot= 1.000000 0.000029 0.000005 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) = -231.684126788 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= 5.08D-02 3.84D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.07D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-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 -0.000779855 0.001851643 0.000493414 2 1 -0.000208692 0.000059729 0.000019002 3 6 -0.001804128 0.006314431 0.002367213 4 1 -0.000406287 0.000716907 0.000274648 5 1 -0.000014537 0.000634572 0.000226502 6 6 0.001204642 0.000146612 -0.001236886 7 1 0.000035362 0.000060957 -0.000301715 8 1 0.000278961 -0.000087731 -0.000130726 9 6 -0.000105679 -0.002006418 -0.000493394 10 1 -0.000176069 -0.000126976 -0.000018998 11 6 0.001182972 0.000270631 0.001236865 12 1 0.000053941 -0.000045350 0.000301712 13 1 0.000232673 0.000177140 0.000130723 14 6 0.000444248 -0.006552048 -0.002367211 15 1 -0.000139083 -0.000812211 -0.000274646 16 1 0.000201533 -0.000601886 -0.000226504 ------------------------------------------------------------------- Cartesian Forces: Max 0.006552048 RMS 0.001547417 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000019( 1) 3 C 1 -0.001014( 2) 2 -0.000024( 16) 4 H 3 -0.000001( 3) 1 -0.001134( 17) 2 -0.001184( 30) 0 5 H 3 -0.000072( 4) 1 -0.000197( 18) 2 -0.000967( 31) 0 6 C 1 -0.000507( 5) 3 -0.006595( 19) 5 0.002146( 32) 0 7 H 6 -0.000184( 6) 1 0.000428( 20) 3 0.000237( 33) 0 8 H 6 0.000079( 7) 1 -0.000421( 21) 3 0.000410( 34) 0 9 C 3 0.008725( 8) 1 -0.002940( 22) 6 -0.002845( 35) 0 10 H 9 0.000019( 9) 3 0.000359( 23) 1 -0.000242( 36) 0 11 C 9 -0.000507( 10) 3 -0.003941( 24) 1 -0.005319( 37) 0 12 H 11 -0.000184( 11) 9 0.000428( 25) 3 0.000237( 38) 0 13 H 11 0.000079( 12) 9 -0.000421( 26) 3 0.000410( 39) 0 14 C 9 -0.003316( 13) 3 0.021878( 27) 1 -0.003148( 40) 0 15 H 14 -0.000001( 14) 9 -0.001134( 28) 3 -0.001184( 41) 0 16 H 14 -0.000072( 15) 9 -0.000197( 29) 3 0.001178( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021878182 RMS 0.004068203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985648 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96964 # 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 -0.202800 1.252360 0.804093 2 1 0 -0.319257 1.308047 1.872541 3 6 0 0.901372 1.696696 0.241873 4 1 0 1.698457 2.128677 0.817443 5 1 0 1.057413 1.642367 -0.817955 6 6 0 -1.310010 0.564366 0.046505 7 1 0 -2.261928 0.722400 0.541841 8 1 0 -1.387362 0.966412 -0.957148 9 6 0 0.233935 -1.246918 -0.804093 10 1 0 0.143256 -1.338799 -1.872540 11 6 0 -1.040975 -0.975195 -0.046493 12 1 0 -1.882888 -1.446698 -0.541820 13 1 0 -0.977384 -1.379645 0.957160 14 6 0 1.423368 -1.290454 -0.241885 15 1 0 2.319711 -1.426512 -0.817463 16 1 0 1.551745 -1.186425 0.817943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 H 2.093535 2.420296 1.073887 0.000000 5 H 2.090761 3.040683 1.072631 1.822625 0.000000 6 C 1.507709 2.206594 2.492098 3.477397 2.741180 7 H 2.142345 2.426462 3.323508 4.211677 3.703162 8 H 2.141710 3.043798 2.685009 3.744639 2.540318 9 C 3.003896 3.741422 3.194430 4.021051 3.004376 10 H 3.741420 4.609267 3.776204 4.655970 3.291684 11 C 2.527456 3.068675 3.315851 4.229054 3.442385 12 H 3.452403 3.982801 4.271675 5.239937 4.273633 13 H 2.747883 2.914575 3.674947 4.414518 4.052652 14 C 3.194432 3.776207 3.070760 3.590029 3.011182 15 H 4.021052 4.655972 3.590028 3.962101 3.318344 16 H 3.004379 3.291689 3.011184 3.318347 3.304934 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752534 0.000000 9 C 2.527456 3.452403 2.747883 0.000000 10 H 3.068673 3.982800 2.914573 1.076218 0.000000 11 C 1.565656 2.172256 2.172352 1.507709 2.206594 12 H 2.172256 2.454176 2.498227 2.142345 2.426462 13 H 2.172352 2.498227 3.055592 2.141710 3.043798 14 C 3.315853 4.271676 3.674949 1.316329 2.073659 15 H 4.229055 5.239937 4.414520 2.093535 2.420296 16 H 3.442387 4.273634 4.052654 2.090761 3.040684 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752534 0.000000 14 C 2.492097 3.323507 2.685009 0.000000 15 H 3.477396 4.211677 3.744638 1.073887 0.000000 16 H 2.741179 3.703161 2.540317 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155861 3.2131278 2.1705736 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 225.7487794749 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000048 -0.000008 0.000000 Rot= 1.000000 0.000013 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=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) = -231.685157047 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= 5.08D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-08 3.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687056 0.001593528 0.000372268 2 1 -0.000177993 0.000023682 0.000007587 3 6 -0.001634344 0.005470388 0.002133070 4 1 -0.000355910 0.000596626 0.000253872 5 1 -0.000023438 0.000580062 0.000209091 6 6 0.001103295 0.000164179 -0.001225567 7 1 0.000039411 0.000062412 -0.000297065 8 1 0.000267957 -0.000089671 -0.000120476 9 6 -0.000105917 -0.001732121 -0.000372253 10 1 -0.000159414 -0.000082651 -0.000007584 11 6 0.001093591 0.000219730 0.001225549 12 1 0.000058243 -0.000045345 0.000297063 13 1 0.000221664 0.000175232 0.000120474 14 6 0.000317720 -0.005700449 -0.002133066 15 1 -0.000132483 -0.000681973 -0.000253869 16 1 0.000174672 -0.000553627 -0.000209092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700449 RMS 0.001356934 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000008( 1) 3 C 1 -0.001077( 2) 2 -0.000084( 16) 4 H 3 -0.000002( 3) 1 -0.001006( 17) 2 -0.000978( 30) 0 5 H 3 -0.000068( 4) 1 -0.000201( 18) 2 -0.001226( 31) 0 6 C 1 -0.000435( 5) 3 -0.006345( 19) 5 0.002302( 32) 0 7 H 6 -0.000185( 6) 1 0.000416( 20) 3 0.000236( 33) 0 8 H 6 0.000070( 7) 1 -0.000400( 21) 3 0.000400( 34) 0 9 C 3 0.007509( 8) 1 -0.003271( 22) 6 -0.003057( 35) 0 10 H 9 0.000008( 9) 3 0.000263( 23) 1 -0.000239( 36) 0 11 C 9 -0.000435( 10) 3 -0.003720( 24) 1 -0.005190( 37) 0 12 H 11 -0.000185( 11) 9 0.000416( 25) 3 0.000236( 38) 0 13 H 11 0.000070( 12) 9 -0.000399( 26) 3 0.000400( 39) 0 14 C 9 -0.003001( 13) 3 0.018992( 27) 1 -0.002915( 40) 0 15 H 14 -0.000002( 14) 9 -0.001006( 28) 3 -0.000978( 41) 0 16 H 14 -0.000068( 15) 9 -0.000201( 29) 3 0.001076( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018991691 RMS 0.003620306 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 = 0.007808583 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28395 # 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 -0.206403 1.259148 0.805860 2 1 0 -0.328912 1.308538 1.874007 3 6 0 0.894230 1.721387 0.251305 4 1 0 1.682268 2.161580 0.832992 5 1 0 1.056269 1.673658 -0.808143 6 6 0 -1.304836 0.565059 0.040707 7 1 0 -2.261486 0.726283 0.526041 8 1 0 -1.372623 0.961948 -0.965742 9 6 0 0.232848 -1.254526 -0.805860 10 1 0 0.134340 -1.342537 -1.874006 11 6 0 -1.035872 -0.974092 -0.040695 12 1 0 -1.881155 -1.450200 -0.526020 13 1 0 -0.965032 -1.370447 0.965754 14 6 0 1.425022 -1.316104 -0.251317 15 1 0 2.315639 -1.462956 -0.833012 16 1 0 1.561281 -1.216250 0.808130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073567 0.000000 4 H 2.093370 2.419966 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822983 0.000000 6 C 1.507903 2.205941 2.493459 3.478416 2.743055 7 H 2.141403 2.427112 3.320279 4.208027 3.699332 8 H 2.141721 3.045264 2.682644 3.742582 2.535919 9 C 3.018135 3.750541 3.226621 4.056653 3.041757 10 H 3.750540 4.614153 3.805524 4.690710 3.329181 11 C 2.528248 3.062071 3.328088 4.240761 3.460724 12 H 3.452429 3.972433 4.285553 5.252604 4.297271 13 H 2.741506 2.899403 3.677871 4.415998 4.061889 14 C 3.226623 3.805527 3.124215 3.651875 3.063447 15 H 4.056654 4.690712 3.651874 4.039058 3.380085 16 H 3.041760 3.329186 3.063449 3.380088 3.349469 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 2.528248 3.452429 2.741506 0.000000 10 H 3.062070 3.972433 2.899402 1.076284 0.000000 11 C 1.564594 2.171311 2.171949 1.507903 2.205941 12 H 2.171311 2.447154 2.504080 2.141403 2.427113 13 H 2.171949 2.504080 3.055630 2.141721 3.045264 14 C 3.328089 4.285554 3.677872 1.316279 2.073567 15 H 4.240762 5.252605 4.415999 2.093370 2.419966 16 H 3.460726 4.297272 4.061891 2.090733 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493459 3.320279 2.682643 0.000000 15 H 3.478416 4.208026 3.742582 1.073840 0.000000 16 H 2.743055 3.699331 2.535918 1.072831 1.822983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387446 3.1540403 2.1494459 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 225.3003516845 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000024 -0.000004 0.000000 Rot= 1.000000 -0.000002 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=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) = -231.686062421 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= 5.08D-02 3.79D-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= 1.67D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.53D-08. 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 -0.000591180 0.001359615 0.000268589 2 1 -0.000149048 -0.000003825 -0.000003749 3 6 -0.001482927 0.004735693 0.001907212 4 1 -0.000312661 0.000496902 0.000231740 5 1 -0.000031522 0.000527184 0.000194092 6 6 0.001001913 0.000167598 -0.001184417 7 1 0.000044659 0.000060725 -0.000286673 8 1 0.000253114 -0.000089641 -0.000105868 9 6 -0.000095052 -0.001479551 -0.000268579 10 1 -0.000141512 -0.000046956 0.000003750 11 6 0.000999378 0.000182127 0.001184402 12 1 0.000062608 -0.000041980 0.000286671 13 1 0.000207712 0.000170170 0.000105865 14 6 0.000210999 -0.004957945 -0.001907206 15 1 -0.000125616 -0.000573490 -0.000231738 16 1 0.000149134 -0.000506626 -0.000194092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957945 RMS 0.001188076 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000004( 1) 3 C 1 -0.001113( 2) 2 -0.000127( 16) 4 H 3 -0.000005( 3) 1 -0.000890( 17) 2 -0.000809( 30) 0 5 H 3 -0.000066( 4) 1 -0.000203( 18) 2 -0.001369( 31) 0 6 C 1 -0.000375( 5) 3 -0.005997( 19) 5 0.002346( 32) 0 7 H 6 -0.000184( 6) 1 0.000394( 20) 3 0.000226( 33) 0 8 H 6 0.000057( 7) 1 -0.000373( 21) 3 0.000382( 34) 0 9 C 3 0.006441( 8) 1 -0.003462( 22) 6 -0.003102( 35) 0 10 H 9 -0.000004( 9) 3 0.000182( 23) 1 -0.000228( 36) 0 11 C 9 -0.000375( 10) 3 -0.003478( 24) 1 -0.004943( 37) 0 12 H 11 -0.000184( 11) 9 0.000394( 25) 3 0.000226( 38) 0 13 H 11 0.000057( 12) 9 -0.000373( 26) 3 0.000382( 39) 0 14 C 9 -0.002712( 13) 3 0.016476( 27) 1 -0.002651( 40) 0 15 H 14 -0.000005( 14) 9 -0.000890( 28) 3 -0.000809( 41) 0 16 H 14 -0.000066( 15) 9 -0.000203( 29) 3 0.000977( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016475576 RMS 0.003219734 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 = 0.009077189 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59826 # 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 -0.210004 1.265668 0.807374 2 1 0 -0.338214 1.307542 1.875242 3 6 0 0.886924 1.745795 0.260855 4 1 0 1.666107 2.193019 0.848994 5 1 0 1.054624 1.706018 -0.798229 6 6 0 -1.299465 0.565834 0.034428 7 1 0 -2.260972 0.730597 0.509089 8 1 0 -1.356946 0.957059 -0.974927 9 6 0 0.231671 -1.261881 -0.807374 10 1 0 0.125251 -1.344754 -1.875241 11 6 0 -1.030557 -0.973000 -0.034416 12 1 0 -1.879209 -1.454084 -0.509068 13 1 0 -0.951942 -1.360532 0.974938 14 6 0 1.426427 -1.341543 -0.260867 15 1 0 2.311098 -1.498012 -0.849014 16 1 0 1.570708 -1.247250 0.798216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073469 0.000000 4 H 2.093205 2.419620 1.073798 0.000000 5 H 2.090731 3.040762 1.073017 1.823301 0.000000 6 C 1.508024 2.205160 2.494769 3.479349 2.745008 7 H 2.140501 2.428217 3.316851 4.204303 3.695092 8 H 2.141801 3.046985 2.680339 3.740740 2.531370 9 C 3.031664 3.758075 3.258310 4.091148 3.079896 10 H 3.758074 4.616882 3.833347 4.723509 3.366140 11 C 2.528547 3.054015 3.340025 4.251599 3.479731 12 H 3.452001 3.960578 4.299244 5.264500 4.321717 13 H 2.734131 2.881983 3.679757 4.415628 4.071137 14 C 3.258312 3.833350 3.177250 3.712462 3.116829 15 H 4.091150 4.723511 3.712461 4.113752 3.441964 16 H 3.079899 3.366145 3.116831 3.441966 3.396582 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 2.528547 3.452001 2.734131 0.000000 10 H 3.054014 3.960578 2.881982 1.076352 0.000000 11 C 1.563670 2.170613 2.171686 1.508024 2.205160 12 H 2.170613 2.440332 2.510656 2.140500 2.428217 13 H 2.171686 2.510656 3.055688 2.141801 3.046985 14 C 3.340026 4.299245 3.679758 1.316229 2.073470 15 H 4.251599 5.264501 4.415629 2.093205 2.419620 16 H 3.479733 4.321718 4.071139 2.090730 3.040762 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494769 3.316851 2.680339 0.000000 15 H 3.479349 4.204303 3.740740 1.073798 0.000000 16 H 2.745008 3.695092 2.531369 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631378 3.0971732 2.1290828 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 224.8746765143 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000003 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) = -231.686856768 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= 5.08D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 1.98D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494928 0.001156029 0.000184822 2 1 -0.000122014 -0.000022762 -0.000014313 3 6 -0.001347941 0.004095701 0.001689165 4 1 -0.000275589 0.000414515 0.000208062 5 1 -0.000038948 0.000475630 0.000180755 6 6 0.000902560 0.000161622 -0.001112943 7 1 0.000050306 0.000056066 -0.000270323 8 1 0.000234459 -0.000087180 -0.000088020 9 6 -0.000073548 -0.001255383 -0.000184814 10 1 -0.000122503 -0.000019972 0.000014314 11 6 0.000903887 0.000154052 0.001112930 12 1 0.000066340 -0.000035681 0.000270321 13 1 0.000190997 0.000161527 0.000088018 14 6 0.000120940 -0.004310104 -0.001689159 15 1 -0.000118681 -0.000483413 -0.000208060 16 1 0.000124664 -0.000460647 -0.000180755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310104 RMS 0.001037946 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 C 1 -0.001117( 2) 2 -0.000155( 16) 4 H 3 -0.000009( 3) 1 -0.000783( 17) 2 -0.000671( 30) 0 5 H 3 -0.000065( 4) 1 -0.000204( 18) 2 -0.001402( 31) 0 6 C 1 -0.000329( 5) 3 -0.005550( 19) 5 0.002283( 32) 0 7 H 6 -0.000181( 6) 1 0.000365( 20) 3 0.000209( 33) 0 8 H 6 0.000042( 7) 1 -0.000342( 21) 3 0.000356( 34) 0 9 C 3 0.005515( 8) 1 -0.003475( 22) 6 -0.002998( 35) 0 10 H 9 -0.000014( 9) 3 0.000118( 23) 1 -0.000210( 36) 0 11 C 9 -0.000329( 10) 3 -0.003207( 24) 1 -0.004588( 37) 0 12 H 11 -0.000181( 11) 9 0.000365( 25) 3 0.000209( 38) 0 13 H 11 0.000042( 12) 9 -0.000342( 26) 3 0.000356( 39) 0 14 C 9 -0.002447( 13) 3 0.014278( 27) 1 -0.002360( 40) 0 15 H 14 -0.000009( 14) 9 -0.000783( 28) 3 -0.000672( 41) 0 16 H 14 -0.000065( 15) 9 -0.000204( 29) 3 0.000882( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014278027 RMS 0.002852199 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 = 0.010815585 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91257 # 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 -0.213550 1.271924 0.808655 2 1 0 -0.347045 1.305233 1.876249 3 6 0 0.879422 1.769983 0.270446 4 1 0 1.649928 2.223257 0.865278 5 1 0 1.052394 1.739330 -0.788267 6 6 0 -1.293916 0.566660 0.027806 7 1 0 -2.260311 0.735191 0.491306 8 1 0 -1.340556 0.951859 -0.984465 9 6 0 0.230458 -1.268969 -0.808655 10 1 0 0.116161 -1.345577 -1.876248 11 6 0 -1.025057 -0.971895 -0.027795 12 1 0 -1.877028 -1.458182 -0.491285 13 1 0 -0.938287 -1.350081 0.984476 14 6 0 1.427573 -1.366841 -0.270457 15 1 0 2.306133 -1.531945 -0.865297 16 1 0 1.579907 -1.279344 0.788255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073359 0.000000 4 H 2.093034 2.419242 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823580 0.000000 6 C 1.508082 2.204267 2.496049 3.480214 2.747053 7 H 2.139632 2.429733 3.313231 4.200496 3.690476 8 H 2.141930 3.048872 2.678140 3.739117 2.526819 9 C 3.044499 3.764138 3.289505 4.124632 3.118631 10 H 3.764137 4.617638 3.859737 4.754470 3.402482 11 C 2.528421 3.044732 3.351698 4.261704 3.499265 12 H 3.451157 3.947471 4.312691 5.275669 4.346699 13 H 2.725999 2.862782 3.680857 4.413821 4.080428 14 C 3.289506 3.859740 3.229970 3.772021 3.171307 15 H 4.124634 4.754472 3.772021 4.186531 3.504146 16 H 3.118633 3.402486 3.171308 3.504148 3.446169 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528421 3.451157 2.725999 0.000000 10 H 3.044731 3.947470 2.862780 1.076423 0.000000 11 C 1.562858 2.170129 2.171539 1.508082 2.204267 12 H 2.170129 2.433778 2.517801 2.139632 2.429733 13 H 2.171539 2.517801 3.055728 2.141930 3.048872 14 C 3.351699 4.312691 3.680858 1.316176 2.073359 15 H 4.261704 5.275669 4.413822 2.093034 2.419242 16 H 3.499267 4.346701 4.080430 2.090752 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496049 3.313230 2.678139 0.000000 15 H 3.480214 4.200496 3.739117 1.073761 0.000000 16 H 2.747053 3.690476 2.526818 1.073188 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887990 3.0423140 2.1094015 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 224.4697394292 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000016 0.000003 0.000000 Rot= 1.000000 -0.000030 -0.000005 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) = -231.687551548 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= 5.08D-02 3.84D-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= 1.64D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400081 0.000983689 0.000121183 2 1 -0.000096911 -0.000033863 -0.000023408 3 6 -0.001227155 0.003536702 0.001478558 4 1 -0.000243615 0.000346580 0.000183031 5 1 -0.000045782 0.000425293 0.000168206 6 6 0.000806445 0.000149817 -0.001013707 7 1 0.000055423 0.000049017 -0.000248264 8 1 0.000212386 -0.000082055 -0.000068495 9 6 -0.000042769 -0.001061088 -0.000121178 10 1 -0.000102653 -0.000001014 0.000023409 11 6 0.000809465 0.000132560 0.001013696 12 1 0.000068763 -0.000027316 0.000248263 13 1 0.000171971 0.000149220 0.000068494 14 6 0.000044990 -0.003743272 -0.001478552 15 1 -0.000111641 -0.000408660 -0.000183029 16 1 0.000101164 -0.000415611 -0.000168205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743272 RMS 0.000903743 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000023( 1) 3 C 1 -0.001091( 2) 2 -0.000167( 16) 4 H 3 -0.000014( 3) 1 -0.000685( 17) 2 -0.000560( 30) 0 5 H 3 -0.000065( 4) 1 -0.000205( 18) 2 -0.001337( 31) 0 6 C 1 -0.000297( 5) 3 -0.005017( 19) 5 0.002126( 32) 0 7 H 6 -0.000174( 6) 1 0.000328( 20) 3 0.000185( 33) 0 8 H 6 0.000027( 7) 1 -0.000307( 21) 3 0.000323( 34) 0 9 C 3 0.004719( 8) 1 -0.003305( 22) 6 -0.002767( 35) 0 10 H 9 -0.000023( 9) 3 0.000069( 23) 1 -0.000186( 36) 0 11 C 9 -0.000297( 10) 3 -0.002904( 24) 1 -0.004142( 37) 0 12 H 11 -0.000174( 11) 9 0.000328( 25) 3 0.000185( 38) 0 13 H 11 0.000027( 12) 9 -0.000307( 26) 3 0.000323( 39) 0 14 C 9 -0.002201( 13) 3 0.012352( 27) 1 -0.002047( 40) 0 15 H 14 -0.000014( 14) 9 -0.000685( 28) 3 -0.000560( 41) 0 16 H 14 -0.000065( 15) 9 -0.000205( 29) 3 0.000789( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.012351616 RMS 0.002507033 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 = 0.012977828 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22690 # 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 -0.216983 1.277952 0.809749 2 1 0 -0.355273 1.301837 1.877055 3 6 0 0.871680 1.794038 0.279990 4 1 0 1.633673 2.252602 0.881635 5 1 0 1.049459 1.773488 -0.778328 6 6 0 -1.288204 0.567509 0.021017 7 1 0 -2.259423 0.739887 0.473085 8 1 0 -1.323722 0.946500 -0.994082 9 6 0 0.229273 -1.275804 -0.809749 10 1 0 0.107269 -1.345173 -1.877054 11 6 0 -1.019396 -0.970757 -0.021005 12 1 0 -1.874600 -1.462298 -0.473064 13 1 0 -0.924268 -1.339331 0.994094 14 6 0 1.428447 -1.392097 -0.280001 15 1 0 2.300792 -1.565064 -0.881654 16 1 0 1.588731 -1.312473 0.778316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073233 0.000000 4 H 2.092853 2.418826 1.073727 0.000000 5 H 2.090794 3.040853 1.073343 1.823824 0.000000 6 C 1.508092 2.203288 2.497306 3.481029 2.749183 7 H 2.138789 2.431606 3.309430 4.196595 3.685521 8 H 2.142088 3.050834 2.676074 3.737700 2.522390 9 C 3.056728 3.768931 3.320263 4.157255 3.157828 10 H 3.768930 4.616703 3.884818 4.783750 3.438164 11 C 2.527986 3.034531 3.363161 4.271249 3.519173 12 H 3.449968 3.933429 4.325838 5.286177 4.371913 13 H 2.717427 2.842384 3.681491 4.411088 4.089832 14 C 3.320264 3.884820 3.282535 3.830841 3.226901 15 H 4.157256 4.783752 3.830841 4.257794 3.566853 16 H 3.157830 3.438168 3.226902 3.566855 3.498158 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527986 3.449968 2.717427 0.000000 10 H 3.034530 3.933428 2.842383 1.076494 0.000000 11 C 1.562141 2.169814 2.171490 1.508092 2.203288 12 H 2.169814 2.427531 2.525319 2.138789 2.431607 13 H 2.171490 2.525319 3.055722 2.142088 3.050835 14 C 3.363162 4.325838 3.681492 1.316121 2.073233 15 H 4.271250 5.286178 4.411088 2.092853 2.418826 16 H 3.519174 4.371914 4.089834 2.090794 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497306 3.309430 2.676074 0.000000 15 H 3.481029 4.196595 3.737700 1.073727 0.000000 16 H 2.749183 3.685521 2.522389 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158014 2.9891646 2.0902772 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 224.0824069841 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000027 0.000005 0.000000 Rot= 1.000000 -0.000043 -0.000008 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) = -231.688156207 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= 5.07D-02 3.87D-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 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.12D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-15 1.64D-08. 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 -0.000307650 0.000839729 0.000075969 2 1 -0.000073602 -0.000038590 -0.000030512 3 6 -0.001118430 0.003046104 0.001275415 4 1 -0.000215585 0.000290372 0.000157162 5 1 -0.000052121 0.000376442 0.000155684 6 6 0.000714197 0.000134976 -0.000892140 7 1 0.000059083 0.000040434 -0.000221281 8 1 0.000187637 -0.000074357 -0.000049036 9 6 -0.000004638 -0.000894310 -0.000075965 10 1 -0.000082328 0.000011339 0.000030513 11 6 0.000717651 0.000115235 0.000892131 12 1 0.000069296 -0.000018000 0.000221279 13 1 0.000151299 0.000133585 0.000049034 14 6 -0.000019108 -0.003244877 -0.001275409 15 1 -0.000104334 -0.000346277 -0.000157160 16 1 0.000078633 -0.000371807 -0.000155683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244877 RMS 0.000783031 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000031( 1) 3 C 1 -0.001038( 2) 2 -0.000166( 16) 4 H 3 -0.000019( 3) 1 -0.000593( 17) 2 -0.000471( 30) 0 5 H 3 -0.000065( 4) 1 -0.000205( 18) 2 -0.001193( 31) 0 6 C 1 -0.000278( 5) 3 -0.004416( 19) 5 0.001891( 32) 0 7 H 6 -0.000163( 6) 1 0.000285( 20) 3 0.000156( 33) 0 8 H 6 0.000012( 7) 1 -0.000269( 21) 3 0.000283( 34) 0 9 C 3 0.004038( 8) 1 -0.002971( 22) 6 -0.002441( 35) 0 10 H 9 -0.000031( 9) 3 0.000032( 23) 1 -0.000157( 36) 0 11 C 9 -0.000278( 10) 3 -0.002570( 24) 1 -0.003631( 37) 0 12 H 11 -0.000163( 11) 9 0.000285( 25) 3 0.000156( 38) 0 13 H 11 0.000012( 12) 9 -0.000269( 26) 3 0.000283( 39) 0 14 C 9 -0.001972( 13) 3 0.010654( 27) 1 -0.001717( 40) 0 15 H 14 -0.000019( 14) 9 -0.000593( 28) 3 -0.000471( 41) 0 16 H 14 -0.000065( 15) 9 -0.000205( 29) 3 0.000698( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010653939 RMS 0.002178425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015488904 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54123 # 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 -0.220236 1.283798 0.810715 2 1 0 -0.362731 1.297575 1.877717 3 6 0 0.863640 1.818073 0.289384 4 1 0 1.617286 2.281375 0.897820 5 1 0 1.045655 1.808428 -0.768511 6 6 0 -1.282347 0.568366 0.014256 7 1 0 -2.258233 0.744497 0.454874 8 1 0 -1.306746 0.941168 -1.003491 9 6 0 0.228194 -1.282406 -0.810715 10 1 0 0.098807 -1.343693 -1.877716 11 6 0 -1.013595 -0.969576 -0.014244 12 1 0 -1.871918 -1.466232 -0.454853 13 1 0 -0.910106 -1.328557 1.003502 14 6 0 1.429035 -1.417434 -0.289396 15 1 0 2.295135 -1.597689 -0.897839 16 1 0 1.597001 -1.346632 0.768498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073091 0.000000 4 H 2.092663 2.418373 1.073697 0.000000 5 H 2.090854 3.040895 1.073482 1.824034 0.000000 6 C 1.508068 2.202255 2.498544 3.481804 2.751376 7 H 2.137966 2.433784 3.305457 4.192594 3.680257 8 H 2.142251 3.052793 2.674147 3.736456 2.518163 9 C 3.068473 3.772686 3.350669 4.189177 3.197387 10 H 3.772686 4.614389 3.908716 4.811497 3.473144 11 C 2.527384 3.023758 3.374491 4.280430 3.539313 12 H 3.448532 3.918820 4.338643 5.296114 4.397045 13 H 2.708779 2.821425 3.682040 4.408003 4.099476 14 C 3.350670 3.908718 3.335140 3.889230 3.283705 15 H 4.189178 4.811498 3.889230 4.327934 3.630366 16 H 3.197389 3.473147 3.283706 3.630368 3.552574 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527384 3.448532 2.708779 0.000000 10 H 3.023758 3.918820 2.821424 1.076563 0.000000 11 C 1.561507 2.169618 2.171517 1.508068 2.202255 12 H 2.169618 2.421604 2.532981 2.137966 2.433785 13 H 2.171518 2.532981 3.055649 2.142251 3.052794 14 C 3.374492 4.338643 3.682041 1.316064 2.073091 15 H 4.280431 5.296115 4.408004 2.092663 2.418373 16 H 3.539314 4.397046 4.099478 2.090854 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498544 3.305457 2.674147 0.000000 15 H 3.481804 4.192594 3.736456 1.073697 0.000000 16 H 2.751376 3.680257 2.518162 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442431 2.9373930 2.0715674 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 223.7089513988 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000031 0.000005 0.000000 Rot= 1.000000 -0.000055 -0.000010 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) = -231.688678738 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= 5.07D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-12 2.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218056 0.000718822 0.000046021 2 1 -0.000051833 -0.000038823 -0.000035485 3 6 -0.001020018 0.002612785 0.001080369 4 1 -0.000190388 0.000243471 0.000131231 5 1 -0.000058126 0.000329607 0.000142799 6 6 0.000626094 0.000119068 -0.000755861 7 1 0.000060546 0.000031311 -0.000190642 8 1 0.000161231 -0.000064501 -0.000031287 9 6 0.000038642 -0.000750181 -0.000046019 10 1 -0.000061928 0.000018941 0.000035485 11 6 0.000629374 0.000100321 0.000755853 12 1 0.000067577 -0.000008921 0.000190641 13 1 0.000129801 0.000115358 0.000031286 14 6 -0.000073481 -0.002803864 -0.001080362 15 1 -0.000096536 -0.000293610 -0.000131229 16 1 0.000057101 -0.000329784 -0.000142798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803864 RMS 0.000673946 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000035( 1) 3 C 1 -0.000966( 2) 2 -0.000156( 16) 4 H 3 -0.000024( 3) 1 -0.000507( 17) 2 -0.000397( 30) 0 5 H 3 -0.000063( 4) 1 -0.000204( 18) 2 -0.000991( 31) 0 6 C 1 -0.000267( 5) 3 -0.003772( 19) 5 0.001602( 32) 0 7 H 6 -0.000149( 6) 1 0.000239( 20) 3 0.000125( 33) 0 8 H 6 0.000000( 7) 1 -0.000231( 21) 3 0.000240( 34) 0 9 C 3 0.003452( 8) 1 -0.002514( 22) 6 -0.002053( 35) 0 10 H 9 -0.000035( 9) 3 0.000004( 23) 1 -0.000124( 36) 0 11 C 9 -0.000267( 10) 3 -0.002215( 24) 1 -0.003083( 37) 0 12 H 11 -0.000149( 11) 9 0.000239( 25) 3 0.000125( 38) 0 13 H 11 0.000000( 12) 9 -0.000231( 26) 3 0.000240( 39) 0 14 C 9 -0.001758( 13) 3 0.009149( 27) 1 -0.001379( 40) 0 15 H 14 -0.000024( 14) 9 -0.000507( 28) 3 -0.000397( 41) 0 16 H 14 -0.000063( 15) 9 -0.000204( 29) 3 0.000611( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009148728 RMS 0.001865490 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 = 0.018288281 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85557 # 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 -0.223229 1.289493 0.811623 2 1 0 -0.369188 1.292593 1.878310 3 6 0 0.855234 1.842210 0.298506 4 1 0 1.600735 2.309876 0.913552 5 1 0 1.040748 1.844152 -0.758951 6 6 0 -1.276366 0.569219 0.007731 7 1 0 -2.256677 0.748845 0.437158 8 1 0 -1.289949 0.936065 -1.012403 9 6 0 0.227310 -1.288779 -0.811623 10 1 0 0.091043 -1.341197 -1.878308 11 6 0 -1.007679 -0.968351 -0.007720 12 1 0 -1.868979 -1.469794 -0.437137 13 1 0 -0.896035 -1.318061 1.012413 14 6 0 1.429313 -1.442991 -0.298517 15 1 0 2.289230 -1.630113 -0.913572 16 1 0 1.604501 -1.381903 0.758938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 H 2.092467 2.417895 1.073669 0.000000 5 H 2.090930 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201206 2.499755 3.482543 2.753592 7 H 2.137155 2.436226 3.301312 4.188484 3.674695 8 H 2.142399 3.054690 2.672338 3.735333 2.514162 9 C 3.079838 3.775584 3.380794 4.220527 3.237239 10 H 3.775583 4.610948 3.931487 4.837767 3.507328 11 C 2.526765 3.012747 3.385775 4.289445 3.559575 12 H 3.446963 3.904030 4.351078 5.305580 4.421799 13 H 2.700430 2.800510 3.682923 4.405174 4.109556 14 C 3.380795 3.931488 3.388001 3.947468 3.341900 15 H 4.220527 4.837768 3.947468 4.397263 3.695015 16 H 3.237241 3.507331 3.341901 3.695017 3.609603 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526765 3.446963 2.700430 0.000000 10 H 3.012747 3.904029 2.800510 1.076631 0.000000 11 C 1.560947 2.169487 2.171604 1.508023 2.201206 12 H 2.169487 2.416000 2.540544 2.137155 2.436226 13 H 2.171604 2.540544 3.055509 2.142399 3.054690 14 C 3.385776 4.351078 3.682924 1.316005 2.072937 15 H 4.289445 5.305580 4.405175 2.092467 2.417895 16 H 3.559576 4.421800 4.109557 2.090930 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499755 3.301312 2.672338 0.000000 15 H 3.482543 4.188484 3.735333 1.073669 0.000000 16 H 2.753592 3.674694 2.514161 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742243 2.8866958 2.0531414 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 223.3457341305 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000026 0.000005 0.000000 Rot= 1.000000 -0.000067 -0.000012 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) = -231.689126291 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= 5.07D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131335 0.000614885 0.000027326 2 1 -0.000031266 -0.000036507 -0.000038723 3 6 -0.000930809 0.002227441 0.000894837 4 1 -0.000167045 0.000203854 0.000106189 5 1 -0.000064016 0.000285452 0.000129703 6 6 0.000542256 0.000103356 -0.000613674 7 1 0.000059363 0.000022614 -0.000157962 8 1 0.000134324 -0.000053178 -0.000016566 9 6 0.000084976 -0.000622992 -0.000027326 10 1 -0.000041794 0.000023738 0.000038722 11 6 0.000545175 0.000086669 0.000613667 12 1 0.000063515 -0.000001142 0.000157961 13 1 0.000108328 0.000095581 0.000016565 14 6 -0.000120242 -0.002411104 -0.000894831 15 1 -0.000088012 -0.000248425 -0.000106188 16 1 0.000036585 -0.000290243 -0.000129702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411104 RMS 0.000575293 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000039( 1) 3 C 1 -0.000883( 2) 2 -0.000140( 16) 4 H 3 -0.000028( 3) 1 -0.000427( 17) 2 -0.000337( 30) 0 5 H 3 -0.000061( 4) 1 -0.000205( 18) 2 -0.000756( 31) 0 6 C 1 -0.000260( 5) 3 -0.003118( 19) 5 0.001284( 32) 0 7 H 6 -0.000131( 6) 1 0.000191( 20) 3 0.000095( 33) 0 8 H 6 -0.000009( 7) 1 -0.000193( 21) 3 0.000195( 34) 0 9 C 3 0.002943( 8) 1 -0.001984( 22) 6 -0.001638( 35) 0 10 H 9 -0.000039( 9) 3 -0.000019( 23) 1 -0.000090( 36) 0 11 C 9 -0.000260( 10) 3 -0.001851( 24) 1 -0.002529( 37) 0 12 H 11 -0.000131( 11) 9 0.000191( 25) 3 0.000095( 38) 0 13 H 11 -0.000009( 12) 9 -0.000193( 26) 3 0.000195( 39) 0 14 C 9 -0.001558( 13) 3 0.007807( 27) 1 -0.001044( 40) 0 15 H 14 -0.000028( 14) 9 -0.000427( 28) 3 -0.000337( 41) 0 16 H 14 -0.000061( 15) 9 -0.000205( 29) 3 0.000529( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007806731 RMS 0.001571233 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 = 0.021394044 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16989 # 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 -0.225853 1.295033 0.812541 2 1 0 -0.374310 1.286906 1.878922 3 6 0 0.846386 1.866568 0.307201 4 1 0 1.584026 2.338340 0.928510 5 1 0 1.034419 1.880749 -0.749832 6 6 0 -1.270294 0.570065 0.001656 7 1 0 -2.254702 0.752775 0.420452 8 1 0 -1.273677 0.931409 -1.020543 9 6 0 0.226720 -1.294881 -0.812541 10 1 0 0.084296 -1.337584 -1.878921 11 6 0 -1.001680 -0.967087 -0.001644 12 1 0 -1.865788 -1.472822 -0.420432 13 1 0 -0.882306 -1.308162 1.020554 14 6 0 1.429249 -1.468906 -0.307212 15 1 0 2.283164 -1.662557 -0.928529 16 1 0 1.610959 -1.418477 0.749820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.092272 2.417411 1.073642 0.000000 5 H 2.091020 3.040973 1.073721 1.824360 0.000000 6 C 1.507968 2.200177 2.500922 3.483245 2.755781 7 H 2.136353 2.438915 3.296985 4.184253 3.668816 8 H 2.142511 3.056491 2.670598 3.734264 2.510346 9 C 3.090852 3.777676 3.410655 4.251332 3.277337 10 H 3.777675 4.606479 3.953037 4.862435 3.540515 11 C 2.526260 3.001768 3.397107 4.298477 3.579896 12 H 3.445377 3.889426 4.363125 5.314679 4.445914 13 H 2.692735 2.780150 3.684584 4.403208 4.120347 14 C 3.410655 3.953038 3.441311 4.005757 3.401764 15 H 4.251333 4.862436 4.005756 4.465934 3.761159 16 H 3.277338 3.540517 3.401765 3.761160 3.669639 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526260 3.445377 2.692735 0.000000 10 H 3.001767 3.889425 2.780150 1.076696 0.000000 11 C 1.560449 2.169368 2.171733 1.507968 2.200177 12 H 2.169368 2.410730 2.547755 2.136353 2.438916 13 H 2.171733 2.547755 3.055311 2.142511 3.056491 14 C 3.397107 4.363125 3.684585 1.315948 2.072779 15 H 4.298478 5.314679 4.403209 2.092272 2.417411 16 H 3.579897 4.445914 4.120348 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500922 3.296985 2.670597 0.000000 15 H 3.483245 4.184253 3.734264 1.073642 0.000000 16 H 2.755781 3.668816 2.510346 1.073721 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058174 2.8368582 2.0349112 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 222.9899227888 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= 0.000013 0.000002 0.000000 Rot= 1.000000 -0.000080 -0.000014 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) = -231.689505717 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= 5.07D-02 3.97D-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= 1.57D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047258 0.000522755 0.000015618 2 1 -0.000011552 -0.000033272 -0.000041197 3 6 -0.000850458 0.001882861 0.000720993 4 1 -0.000144829 0.000169985 0.000083041 5 1 -0.000070090 0.000244578 0.000117291 6 6 0.000462875 0.000088404 -0.000474325 7 1 0.000055393 0.000015124 -0.000124948 8 1 0.000108035 -0.000041242 -0.000005723 9 6 0.000132825 -0.000507807 -0.000015618 10 1 -0.000022152 0.000027381 0.000041197 11 6 0.000465427 0.000073814 0.000474319 12 1 0.000057240 0.000004558 0.000124947 13 1 0.000087645 0.000075437 0.000005722 14 6 -0.000161511 -0.002059695 -0.000720988 15 1 -0.000078598 -0.000209029 -0.000083040 16 1 0.000017009 -0.000253853 -0.000117290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059695 RMS 0.000486551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000041( 1) 3 C 1 -0.000798( 2) 2 -0.000123( 16) 4 H 3 -0.000031( 3) 1 -0.000353( 17) 2 -0.000285( 30) 0 5 H 3 -0.000059( 4) 1 -0.000206( 18) 2 -0.000512( 31) 0 6 C 1 -0.000252( 5) 3 -0.002482( 19) 5 0.000965( 32) 0 7 H 6 -0.000111( 6) 1 0.000145( 20) 3 0.000068( 33) 0 8 H 6 -0.000015( 7) 1 -0.000157( 21) 3 0.000151( 34) 0 9 C 3 0.002493( 8) 1 -0.001435( 22) 6 -0.001230( 35) 0 10 H 9 -0.000041( 9) 3 -0.000038( 23) 1 -0.000057( 36) 0 11 C 9 -0.000252( 10) 3 -0.001492( 24) 1 -0.001996( 37) 0 12 H 11 -0.000111( 11) 9 0.000145( 25) 3 0.000068( 38) 0 13 H 11 -0.000015( 12) 9 -0.000157( 26) 3 0.000151( 39) 0 14 C 9 -0.001374( 13) 3 0.006606( 27) 1 -0.000722( 40) 0 15 H 14 -0.000031( 14) 9 -0.000353( 28) 3 -0.000285( 41) 0 16 H 14 -0.000059( 15) 9 -0.000206( 29) 3 0.000452( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006606112 RMS 0.001300811 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 = 0.025008211 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48419 # 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 -0.227963 1.300351 0.813523 2 1 0 -0.377632 1.280347 1.879642 3 6 0 0.837013 1.891244 0.315279 4 1 0 1.567223 2.366903 0.942328 5 1 0 1.026247 1.918400 -0.741394 6 6 0 -1.264183 0.570899 -0.003757 7 1 0 -2.252275 0.756166 0.405303 8 1 0 -1.258306 0.927419 -1.027653 9 6 0 0.226539 -1.300599 -0.813523 10 1 0 0.078947 -1.332541 -1.879641 11 6 0 -0.995649 -0.965799 0.003768 12 1 0 -1.862355 -1.475189 -0.405283 13 1 0 -0.869200 -1.299195 1.027663 14 6 0 1.428801 -1.495299 -0.315290 15 1 0 2.277044 -1.695126 -0.942347 16 1 0 1.616040 -1.456668 0.741381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416945 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199201 2.502024 3.483902 2.757887 7 H 2.135561 2.441870 3.292447 4.179885 3.662569 8 H 2.142571 3.058188 2.668855 3.733169 2.506625 9 C 3.101417 3.778816 3.440165 4.281474 3.317634 10 H 3.778815 4.600854 3.973050 4.885116 3.572339 11 C 2.525961 2.990990 3.408575 4.307680 3.600269 12 H 3.443885 3.875341 4.374776 5.323507 4.469165 13 H 2.686016 2.760715 3.687486 4.402694 4.132215 14 C 3.440166 3.973051 3.495211 4.064156 3.463662 15 H 4.281474 4.885117 4.064156 4.533864 3.829158 16 H 3.317635 3.572341 3.463663 3.829159 3.733304 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752332 0.000000 9 C 2.525961 3.443885 2.686016 0.000000 10 H 2.990990 3.875340 2.760715 1.076760 0.000000 11 C 1.560002 2.169218 2.171887 1.507912 2.199201 12 H 2.169218 2.405833 2.554357 2.135561 2.441871 13 H 2.171887 2.554357 3.055084 2.142571 3.058188 14 C 3.408575 4.374776 3.687487 1.315894 2.072629 15 H 4.307681 5.323507 4.402694 2.092085 2.416945 16 H 3.600270 4.469166 4.132216 2.091123 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752332 0.000000 14 C 2.502024 3.292447 2.668855 0.000000 15 H 3.483902 4.179885 3.733169 1.073615 0.000000 16 H 2.757887 3.662569 2.506625 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390293 2.7878092 2.0168586 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 222.6401352277 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000007 -0.000001 0.000000 Rot= 1.000000 -0.000096 -0.000017 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) = -231.689823988 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 3.99D-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= 1.55D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034416 0.000439560 0.000007181 2 1 0.000007659 -0.000030087 -0.000044550 3 6 -0.000779492 0.001573975 0.000561592 4 1 -0.000123250 0.000140919 0.000062742 5 1 -0.000076711 0.000207334 0.000107251 6 6 0.000388342 0.000074346 -0.000345344 7 1 0.000048805 0.000009320 -0.000093195 8 1 0.000083323 -0.000029562 0.000000947 9 6 0.000181445 -0.000401842 -0.000007182 10 1 -0.000002998 0.000030900 0.000044549 11 6 0.000390542 0.000061762 0.000345339 12 1 0.000049073 0.000007784 0.000093195 13 1 0.000068359 0.000056068 -0.000000948 14 6 -0.000199505 -0.001745049 -0.000561586 15 1 -0.000068155 -0.000174367 -0.000062741 16 1 -0.000001851 -0.000221061 -0.000107250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745049 RMS 0.000407825 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000045( 1) 3 C 1 -0.000720( 2) 2 -0.000109( 16) 4 H 3 -0.000031( 3) 1 -0.000286( 17) 2 -0.000240( 30) 0 5 H 3 -0.000058( 4) 1 -0.000209( 18) 2 -0.000284( 31) 0 6 C 1 -0.000241( 5) 3 -0.001892( 19) 5 0.000667( 32) 0 7 H 6 -0.000089( 6) 1 0.000102( 20) 3 0.000045( 33) 0 8 H 6 -0.000016( 7) 1 -0.000123( 21) 3 0.000111( 34) 0 9 C 3 0.002092( 8) 1 -0.000915( 22) 6 -0.000856( 35) 0 10 H 9 -0.000045( 9) 3 -0.000058( 23) 1 -0.000024( 36) 0 11 C 9 -0.000241( 10) 3 -0.001151( 24) 1 -0.001507( 37) 0 12 H 11 -0.000089( 11) 9 0.000102( 25) 3 0.000045( 38) 0 13 H 11 -0.000016( 12) 9 -0.000123( 26) 3 0.000111( 39) 0 14 C 9 -0.001209( 13) 3 0.005532( 27) 1 -0.000425( 40) 0 15 H 14 -0.000031( 14) 9 -0.000286( 28) 3 -0.000240( 41) 0 16 H 14 -0.000058( 15) 9 -0.000209( 29) 3 0.000383( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005532217 RMS 0.001059727 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 = 0.029728006 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79846 # 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 -0.229369 1.305308 0.814599 2 1 0 -0.378536 1.272562 1.880539 3 6 0 0.827040 1.916289 0.322509 4 1 0 1.550471 2.395569 0.954590 5 1 0 1.015709 1.957350 -0.733919 6 6 0 -1.258116 0.571714 -0.008294 7 1 0 -2.249379 0.758926 0.392301 8 1 0 -1.244265 0.924309 -1.033487 9 6 0 0.226897 -1.305740 -0.814599 10 1 0 0.075456 -1.325524 -1.880538 11 6 0 -0.989665 -0.964508 0.008305 12 1 0 -1.858695 -1.476803 -0.392281 13 1 0 -0.857046 -1.291508 1.033498 14 6 0 1.427912 -1.522242 -0.322520 15 1 0 2.271006 -1.727775 -0.954609 16 1 0 1.619335 -1.496883 0.733906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091912 2.416524 1.073587 0.000000 5 H 2.091240 3.041092 1.073928 1.824574 0.000000 6 C 1.507858 2.198305 2.503036 3.484502 2.759855 7 H 2.134785 2.445144 3.287661 4.175360 3.655871 8 H 2.142568 3.059791 2.667031 3.731971 2.502877 9 C 3.111277 3.778619 3.469100 4.310634 3.358048 10 H 3.778619 4.593676 3.990945 4.905115 3.602231 11 C 2.525911 2.980474 3.420253 4.317159 3.620728 12 H 3.442586 3.862071 4.386019 5.332141 4.491360 13 H 2.680551 2.742428 3.692101 4.404191 4.145606 14 C 3.469101 3.990946 3.549732 4.122532 3.527991 15 H 4.310634 4.905115 4.122532 4.600671 3.899310 16 H 3.358050 3.602233 3.527991 3.899311 3.801395 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525911 3.442586 2.680551 0.000000 10 H 2.980473 3.862070 2.742427 1.076824 0.000000 11 C 1.559589 2.169000 2.172046 1.507858 2.198305 12 H 2.169000 2.401393 2.560080 2.134785 2.445145 13 H 2.172046 2.560080 3.054867 2.142568 3.059791 14 C 3.420253 4.386019 3.692102 1.315846 2.072500 15 H 4.317159 5.332141 4.404192 2.091912 2.416524 16 H 3.620729 4.491360 4.145607 2.091240 3.041092 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503036 3.287661 2.667031 0.000000 15 H 3.484502 4.175359 3.731971 1.073587 0.000000 16 H 2.759855 3.655870 2.502877 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737558 2.7396639 1.9990543 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 222.2969048013 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000034 -0.000006 0.000000 Rot= 1.000000 -0.000117 -0.000020 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) = -231.690088478 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= 5.05D-02 4.01D-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= 1.53D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113682 0.000365382 -0.000000520 2 1 0.000026651 -0.000027082 -0.000051125 3 6 -0.000719130 0.001297787 0.000419545 4 1 -0.000102133 0.000116265 0.000045994 5 1 -0.000084298 0.000173648 0.000102173 6 6 0.000319360 0.000061056 -0.000232208 7 1 0.000040074 0.000005321 -0.000064042 8 1 0.000060936 -0.000018899 0.000003752 9 6 0.000230857 -0.000305177 0.000000518 10 1 0.000015887 0.000034515 0.000051124 11 6 0.000321141 0.000050869 0.000232204 12 1 0.000039504 0.000008585 0.000064042 13 1 0.000050915 0.000038444 -0.000003753 14 6 -0.000236384 -0.001464758 -0.000419540 15 1 -0.000056651 -0.000144012 -0.000045993 16 1 -0.000020412 -0.000191945 -0.000102171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464758 RMS 0.000339799 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000051( 1) 3 C 1 -0.000657( 2) 2 -0.000102( 16) 4 H 3 -0.000029( 3) 1 -0.000227( 17) 2 -0.000201( 30) 0 5 H 3 -0.000061( 4) 1 -0.000216( 18) 2 -0.000090( 31) 0 6 C 1 -0.000225( 5) 3 -0.001366( 19) 5 0.000411( 32) 0 7 H 6 -0.000067( 6) 1 0.000065( 20) 3 0.000027( 33) 0 8 H 6 -0.000014( 7) 1 -0.000092( 21) 3 0.000076( 34) 0 9 C 3 0.001734( 8) 1 -0.000455( 22) 6 -0.000538( 35) 0 10 H 9 -0.000051( 9) 3 -0.000077( 23) 1 0.000008( 36) 0 11 C 9 -0.000225( 10) 3 -0.000843( 24) 1 -0.001078( 37) 0 12 H 11 -0.000067( 11) 9 0.000065( 25) 3 0.000027( 38) 0 13 H 11 -0.000014( 12) 9 -0.000092( 26) 3 0.000076( 39) 0 14 C 9 -0.001066( 13) 3 0.004577( 27) 1 -0.000165( 40) 0 15 H 14 -0.000029( 14) 9 -0.000227( 28) 3 -0.000201( 41) 0 16 H 14 -0.000061( 15) 9 -0.000216( 29) 3 0.000321( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004576645 RMS 0.000852448 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 = 0.036944528 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11266 # 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 -0.229844 1.309699 0.815770 2 1 0 -0.376278 1.263059 1.881640 3 6 0 0.816412 1.941670 0.328630 4 1 0 1.534003 2.424182 0.964846 5 1 0 1.002223 1.997825 -0.727714 6 6 0 -1.252211 0.572498 -0.011745 7 1 0 -2.246020 0.760989 0.382078 8 1 0 -1.232050 0.922284 -1.037815 9 6 0 0.227940 -1.310031 -0.815770 10 1 0 0.074357 -1.315819 -1.881639 11 6 0 -0.983843 -0.963243 0.011756 12 1 0 -1.854834 -1.477604 -0.382058 13 1 0 -0.846242 -1.285461 1.037826 14 6 0 1.426522 -1.549722 -0.328641 15 1 0 2.265218 -1.760277 -0.964865 16 1 0 1.620375 -1.539533 0.727701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416173 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197508 2.503934 3.485033 2.761637 7 H 2.134042 2.448815 3.282583 4.170660 3.648627 8 H 2.142496 3.061323 2.665055 3.730603 2.498985 9 C 3.120012 3.776493 3.497072 4.338288 3.398409 10 H 3.776492 4.584316 4.005891 4.921448 3.629423 11 C 2.526107 2.970189 3.432178 4.326960 3.641318 12 H 3.441575 3.849895 4.396825 5.340628 4.512301 13 H 2.676585 2.725407 3.698884 4.408213 4.161000 14 C 3.497072 4.005892 3.604727 4.180500 3.595050 15 H 4.338289 4.921449 4.180500 4.665636 3.971742 16 H 3.398410 3.629425 3.595050 3.971742 3.874694 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 2.526107 3.441575 2.676585 0.000000 10 H 2.970189 3.849895 2.725406 1.076892 0.000000 11 C 1.559190 2.168687 2.172192 1.507806 2.197508 12 H 2.168687 2.397546 2.564632 2.134042 2.448815 13 H 2.172192 2.564633 3.054713 2.142496 3.061323 14 C 3.432178 4.396825 3.698885 1.315806 2.072405 15 H 4.326960 5.340628 4.408213 2.091759 2.416173 16 H 3.641319 4.512302 4.161000 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503935 3.282583 2.665055 0.000000 15 H 3.485033 4.170660 3.730603 1.073557 0.000000 16 H 2.761637 3.648627 2.498985 1.074031 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097346 2.6927526 1.9816656 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 221.9628892480 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000067 -0.000012 0.000000 Rot= 1.000000 -0.000142 -0.000025 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) = -231.690307089 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= 5.04D-02 4.03D-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= 1.50D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.14D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189697 0.000302739 -0.000008429 2 1 0.000045555 -0.000023671 -0.000063897 3 6 -0.000670627 0.001053204 0.000297376 4 1 -0.000081658 0.000095959 0.000032991 5 1 -0.000093234 0.000143054 0.000105346 6 6 0.000256867 0.000048455 -0.000138126 7 1 0.000030129 0.000002861 -0.000038604 8 1 0.000041452 -0.000009858 0.000003707 9 6 0.000281122 -0.000220466 0.000008426 10 1 0.000034827 0.000037717 0.000063896 11 6 0.000258077 0.000041530 0.000138123 12 1 0.000029314 0.000007527 0.000038603 13 1 0.000035652 0.000023332 -0.000003708 14 6 -0.000273702 -0.001218222 -0.000297371 15 1 -0.000044276 -0.000117966 -0.000032990 16 1 -0.000039194 -0.000166194 -0.000105344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218222 RMS 0.000283629 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000064( 1) 3 C 1 -0.000613( 2) 2 -0.000106( 16) 4 H 3 -0.000024( 3) 1 -0.000176( 17) 2 -0.000167( 30) 0 5 H 3 -0.000071( 4) 1 -0.000226( 18) 2 0.000055( 31) 0 6 C 1 -0.000203( 5) 3 -0.000919( 19) 5 0.000213( 32) 0 7 H 6 -0.000046( 6) 1 0.000034( 20) 3 0.000014( 33) 0 8 H 6 -0.000010( 7) 1 -0.000066( 21) 3 0.000046( 34) 0 9 C 3 0.001420( 8) 1 -0.000071( 22) 6 -0.000291( 35) 0 10 H 9 -0.000064( 9) 3 -0.000095( 23) 1 0.000040( 36) 0 11 C 9 -0.000203( 10) 3 -0.000577( 24) 1 -0.000715( 37) 0 12 H 11 -0.000046( 11) 9 0.000034( 25) 3 0.000014( 38) 0 13 H 11 -0.000010( 12) 9 -0.000066( 26) 3 0.000046( 39) 0 14 C 9 -0.000951( 13) 3 0.003736( 27) 1 0.000050( 40) 0 15 H 14 -0.000024( 14) 9 -0.000176( 28) 3 -0.000167( 41) 0 16 H 14 -0.000071( 15) 9 -0.000226( 29) 3 0.000268( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003735898 RMS 0.000681687 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 = 0.049301681 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42679 # 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 -0.229152 1.313281 0.816999 2 1 0 -0.370106 1.251345 1.882904 3 6 0 0.805129 1.967230 0.333391 4 1 0 1.518140 2.452423 0.972660 5 1 0 0.985265 2.039896 -0.723040 6 6 0 -1.246617 0.573232 -0.013921 7 1 0 -2.242229 0.762313 0.375251 8 1 0 -1.222190 0.921508 -1.040440 9 6 0 0.229805 -1.313166 -0.816999 10 1 0 0.076190 -1.302706 -1.882902 11 6 0 -0.978332 -0.962036 0.013932 12 1 0 -1.850820 -1.477563 -0.375231 13 1 0 -0.837229 -1.281387 1.040450 14 6 0 1.424576 -1.577595 -0.333402 15 1 0 2.259873 -1.792224 -0.972679 16 1 0 1.618690 -1.584862 0.723027 --------------------------------------------------------------------- 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 2.091628 2.415907 1.073527 0.000000 5 H 2.091530 3.041346 1.074140 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 3.485481 2.763196 7 H 2.133351 2.452960 3.277190 4.165783 3.640767 8 H 2.142355 3.062805 2.662887 3.729032 2.494873 9 C 3.127109 3.771748 3.523549 4.363754 3.438397 10 H 3.771748 4.572051 4.016938 4.932996 3.653038 11 C 2.526510 2.960076 3.444327 4.337057 3.662027 12 H 3.440934 3.839092 4.407132 5.348971 4.531762 13 H 2.674320 2.709734 3.708205 4.415166 4.178792 14 C 3.523549 4.016939 3.659797 4.237405 3.664840 15 H 4.363754 4.932997 4.237405 4.727742 4.046245 16 H 3.438398 3.653039 3.664841 4.046245 3.953633 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526510 3.440934 2.674320 0.000000 10 H 2.960076 3.839091 2.709734 1.076967 0.000000 11 C 1.558782 2.168264 2.172304 1.507758 2.196827 12 H 2.168264 2.394466 2.567727 2.133351 2.452960 13 H 2.172304 2.567727 3.054676 2.142355 3.062805 14 C 3.444328 4.407132 3.708205 1.315776 2.072356 15 H 4.337057 5.348971 4.415166 2.091628 2.415907 16 H 3.662027 4.531763 4.178792 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277190 2.662887 0.000000 15 H 3.485481 4.165783 3.729032 1.073527 0.000000 16 H 2.763196 3.640766 2.494873 1.074140 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465222 2.6476110 1.9649433 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 221.6426618577 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000105 -0.000018 0.000000 Rot= 1.000000 -0.000172 -0.000030 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) = -231.690488160 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= 5.03D-02 4.04D-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 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260187 0.000254798 -0.000015990 2 1 0.000064072 -0.000018876 -0.000085795 3 6 -0.000634171 0.000840803 0.000196616 4 1 -0.000062516 0.000079952 0.000023148 5 1 -0.000103516 0.000114818 0.000119936 6 6 0.000201731 0.000036698 -0.000064289 7 1 0.000020548 0.000001343 -0.000017889 8 1 0.000025337 -0.000002911 0.000002674 9 6 0.000331177 -0.000151460 0.000015987 10 1 0.000053874 0.000039486 0.000085793 11 6 0.000202221 0.000033891 0.000064287 12 1 0.000019786 0.000005705 0.000017889 13 1 0.000022848 0.000011332 -0.000002674 14 6 -0.000311439 -0.001006045 -0.000196611 15 1 -0.000031696 -0.000096416 -0.000023147 16 1 -0.000058443 -0.000143120 -0.000119934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006045 RMS 0.000240587 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000086( 1) 3 C 1 -0.000590( 2) 2 -0.000123( 16) 4 H 3 -0.000018( 3) 1 -0.000133( 17) 2 -0.000140( 30) 0 5 H 3 -0.000093( 4) 1 -0.000239( 18) 2 0.000142( 31) 0 6 C 1 -0.000178( 5) 3 -0.000555( 19) 5 0.000081( 32) 0 7 H 6 -0.000027( 6) 1 0.000009( 20) 3 0.000004( 33) 0 8 H 6 -0.000006( 7) 1 -0.000043( 21) 3 0.000023( 34) 0 9 C 3 0.001152( 8) 1 0.000232( 22) 6 -0.000120( 35) 0 10 H 9 -0.000086( 9) 3 -0.000111( 23) 1 0.000074( 36) 0 11 C 9 -0.000178( 10) 3 -0.000359( 24) 1 -0.000423( 37) 0 12 H 11 -0.000027( 11) 9 0.000009( 25) 3 0.000004( 38) 0 13 H 11 -0.000006( 12) 9 -0.000043( 26) 3 0.000023( 39) 0 14 C 9 -0.000866( 13) 3 0.003010( 27) 1 0.000214( 40) 0 15 H 14 -0.000018( 14) 9 -0.000133( 28) 3 -0.000140( 41) 0 16 H 14 -0.000093( 15) 9 -0.000239( 29) 3 0.000224( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003009748 RMS 0.000548016 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 = 0.070577282 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74084 # 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 -0.227120 1.315852 0.818210 2 1 0 -0.359489 1.237129 1.884190 3 6 0 0.793264 1.992685 0.336629 4 1 0 1.503221 2.479864 0.977735 5 1 0 0.964554 2.083338 -0.720001 6 6 0 -1.241488 0.573893 -0.014708 7 1 0 -2.238070 0.762888 0.372263 8 1 0 -1.215124 0.922058 -1.041256 9 6 0 0.232590 -1.314896 -0.818210 10 1 0 0.081357 -1.285731 -1.884189 11 6 0 -0.973283 -0.960919 0.014719 12 1 0 -1.846712 -1.476694 -0.372243 13 1 0 -0.830395 -1.279508 1.041266 14 6 0 1.422047 -1.605565 -0.336640 15 1 0 2.255144 -1.823099 -0.977754 16 1 0 1.613939 -1.632752 0.719988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415728 1.073499 0.000000 5 H 2.091701 3.041540 1.074255 1.824748 0.000000 6 C 1.507713 2.196274 2.505320 3.485843 2.764504 7 H 2.132735 2.457620 3.271492 4.160753 3.632276 8 H 2.142158 3.064248 2.660533 3.727263 2.490536 9 C 3.132099 3.763822 3.547972 4.386358 3.477558 10 H 3.763822 4.556298 4.023290 4.938828 3.672329 11 C 2.527062 2.950098 3.456601 4.347351 3.682733 12 H 3.440723 3.829903 4.416851 5.357131 4.549503 13 H 2.673872 2.695503 3.720220 4.425232 4.199123 14 C 3.547972 4.023290 3.714305 4.292424 3.736880 15 H 4.386358 4.938828 4.292424 4.785898 4.122173 16 H 3.477559 3.672329 3.736880 4.122173 4.037895 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527062 3.440723 2.673872 0.000000 10 H 2.950098 3.829903 2.695502 1.077048 0.000000 11 C 1.558347 2.167726 2.172365 1.507713 2.196274 12 H 2.167726 2.392317 2.569143 2.132735 2.457620 13 H 2.172365 2.569143 3.054801 2.142158 3.064248 14 C 3.456601 4.416851 3.720220 1.315753 2.072354 15 H 4.347351 5.357131 4.425232 2.091519 2.415728 16 H 3.682733 4.549503 4.199123 2.091701 3.041540 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271492 2.660533 0.000000 15 H 3.485843 4.160753 3.727263 1.073499 0.000000 16 H 2.764504 3.632276 2.490536 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835613 2.6048724 1.9491639 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 221.3417056034 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000146 -0.000025 0.000000 Rot= 1.000000 -0.000204 -0.000036 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) = -231.690640036 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= 5.01D-02 4.04D-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= 1.47D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 7.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-08 3.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.06D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320939 0.000222829 -0.000021947 2 1 0.000081155 -0.000011986 -0.000117760 3 6 -0.000607530 0.000662249 0.000117381 4 1 -0.000045872 0.000067763 0.000015158 5 1 -0.000114274 0.000088385 0.000146773 6 6 0.000154441 0.000026335 -0.000010193 7 1 0.000013476 -0.000000011 -0.000002765 8 1 0.000012922 0.000001631 0.000003062 9 6 0.000377487 -0.000100782 0.000021943 10 1 0.000072281 0.000038799 0.000117758 11 6 0.000154219 0.000027603 0.000010192 12 1 0.000012674 0.000004580 0.000002765 13 1 0.000012710 0.000002848 -0.000003063 14 6 -0.000346930 -0.000829039 -0.000117376 15 1 -0.000020173 -0.000079304 -0.000015158 16 1 -0.000077528 -0.000121901 -0.000146771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829039 RMS 0.000211102 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000118( 1) 3 C 1 -0.000584( 2) 2 -0.000151( 16) 4 H 3 -0.000012( 3) 1 -0.000098( 17) 2 -0.000119( 30) 0 5 H 3 -0.000125( 4) 1 -0.000254( 18) 2 0.000170( 31) 0 6 C 1 -0.000154( 5) 3 -0.000276( 19) 5 0.000018( 32) 0 7 H 6 -0.000013( 6) 1 -0.000008( 20) 3 -0.000003( 33) 0 8 H 6 -0.000004( 7) 1 -0.000025( 21) 3 0.000006( 34) 0 9 C 3 0.000932( 8) 1 0.000453( 22) 6 -0.000023( 35) 0 10 H 9 -0.000118( 9) 3 -0.000122( 23) 1 0.000108( 36) 0 11 C 9 -0.000154( 10) 3 -0.000194( 24) 1 -0.000196( 37) 0 12 H 11 -0.000013( 11) 9 -0.000008( 25) 3 -0.000003( 38) 0 13 H 11 -0.000004( 12) 9 -0.000025( 26) 3 0.000006( 39) 0 14 C 9 -0.000809( 13) 3 0.002399( 27) 1 0.000325( 40) 0 15 H 14 -0.000012( 14) 9 -0.000098( 28) 3 -0.000119( 41) 0 16 H 14 -0.000125( 15) 9 -0.000254( 29) 3 0.000187( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002398914 RMS 0.000449379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103544059 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05484 # 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 -0.223709 1.317335 0.819305 2 1 0 -0.344353 1.220483 1.885268 3 6 0 0.780956 2.017695 0.338360 4 1 0 1.489493 2.506109 0.980056 5 1 0 0.940204 2.127635 -0.718442 6 6 0 -1.236927 0.574462 -0.014131 7 1 0 -2.233620 0.762758 0.373173 8 1 0 -1.211023 0.923868 -1.040322 9 6 0 0.236301 -1.315135 -0.819305 10 1 0 0.089950 -1.264939 -1.885266 11 6 0 -0.968799 -0.959907 0.014142 12 1 0 -1.842570 -1.475063 -0.373153 13 1 0 -0.825924 -1.279819 1.040332 14 6 0 1.418950 -1.633266 -0.338371 15 1 0 2.251130 -1.852443 -0.980074 16 1 0 1.606055 -1.682682 0.718429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091875 3.041762 1.074373 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 3.486120 2.765556 7 H 2.132213 2.462777 3.265540 4.155617 3.623213 8 H 2.141920 3.065644 2.658045 3.725346 2.486049 9 C 3.134733 3.752496 3.569956 4.405688 3.515439 10 H 3.752496 4.536834 4.024635 4.938582 3.687000 11 C 2.527703 2.940263 3.468843 4.357689 3.703227 12 H 3.440952 3.822445 4.425889 5.365029 4.565357 13 H 2.675206 2.682785 3.734759 4.438247 4.221758 14 C 3.569957 4.024635 3.767561 4.344842 3.810253 15 H 4.405688 4.938582 4.344842 4.839336 4.198571 16 H 3.515440 3.687000 3.810253 4.198572 4.126315 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 2.527703 3.440952 2.675206 0.000000 10 H 2.940263 3.822445 2.682785 1.077132 0.000000 11 C 1.557877 2.167084 2.172366 1.507676 2.195847 12 H 2.167084 2.391185 2.568819 2.132213 2.462777 13 H 2.172366 2.568819 3.055104 2.141920 3.065644 14 C 3.468844 4.425889 3.734760 1.315737 2.072388 15 H 4.357689 5.365029 4.438247 2.091431 2.415623 16 H 3.703227 4.565357 4.221758 2.091875 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265540 2.658045 0.000000 15 H 3.486120 4.155617 3.725346 1.073474 0.000000 16 H 2.765556 3.623213 2.486049 1.074373 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203820 2.5650384 1.9345266 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 221.0645314686 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000185 -0.000032 0.000000 Rot= 1.000000 -0.000234 -0.000041 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) = -231.690770325 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= 5.00D-02 4.03D-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= 1.45D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000367267 0.000204777 -0.000025519 2 1 0.000095067 -0.000003023 -0.000156768 3 6 -0.000586449 0.000518630 0.000058359 4 1 -0.000032921 0.000058493 0.000007692 5 1 -0.000123663 0.000063700 0.000182342 6 6 0.000115129 0.000018072 0.000026298 7 1 0.000010610 -0.000001778 0.000006518 8 1 0.000004211 0.000003795 0.000006623 9 6 0.000414948 -0.000068087 0.000025515 10 1 0.000088409 0.000035084 0.000156766 11 6 0.000114434 0.000022043 -0.000026300 12 1 0.000009379 0.000005271 -0.000006518 13 1 0.000005249 -0.000002142 -0.000006624 14 6 -0.000375805 -0.000686782 -0.000058354 15 1 -0.000011132 -0.000066191 -0.000007692 16 1 -0.000094733 -0.000101864 -0.000182339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686782 RMS 0.000193549 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000157( 1) 3 C 1 -0.000590( 2) 2 -0.000184( 16) 4 H 3 -0.000007( 3) 1 -0.000068( 17) 2 -0.000104( 30) 0 5 H 3 -0.000166( 4) 1 -0.000267( 18) 2 0.000145( 31) 0 6 C 1 -0.000132( 5) 3 -0.000075( 19) 5 0.000013( 32) 0 7 H 6 -0.000006( 6) 1 -0.000020( 20) 3 -0.000010( 33) 0 8 H 6 -0.000006( 7) 1 -0.000011( 21) 3 -0.000005( 34) 0 9 C 3 0.000761( 8) 1 0.000600( 22) 6 0.000010( 35) 0 10 H 9 -0.000157( 9) 3 -0.000125( 23) 1 0.000139( 36) 0 11 C 9 -0.000132( 10) 3 -0.000079( 24) 1 -0.000028( 37) 0 12 H 11 -0.000006( 11) 9 -0.000020( 25) 3 -0.000010( 38) 0 13 H 11 -0.000006( 12) 9 -0.000011( 26) 3 -0.000005( 39) 0 14 C 9 -0.000772( 13) 3 0.001901( 27) 1 0.000388( 40) 0 15 H 14 -0.000007( 14) 9 -0.000068( 28) 3 -0.000104( 41) 0 16 H 14 -0.000166( 15) 9 -0.000267( 29) 3 0.000158( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001901368 RMS 0.000380765 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 = 0.146689154 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36887 # 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 -0.219040 1.317811 0.820181 2 1 0 -0.325135 1.201822 1.885860 3 6 0 0.768354 2.042001 0.338802 4 1 0 1.477000 2.530953 0.979932 5 1 0 0.912694 2.172180 -0.717955 6 6 0 -1.232940 0.574932 -0.012369 7 1 0 -2.228948 0.762017 0.377583 8 1 0 -1.209688 0.926728 -1.037870 9 6 0 0.240855 -1.313999 -0.820181 10 1 0 0.101701 -1.240866 -1.885858 11 6 0 -0.964889 -0.958998 0.012379 12 1 0 -1.838426 -1.472781 -0.377563 13 1 0 -0.823697 -1.282058 1.037880 14 6 0 1.415338 -1.660406 -0.338812 15 1 0 2.247804 -1.880052 -0.979950 16 1 0 1.595282 -1.733917 0.717943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092040 3.041984 1.074484 1.824824 0.000000 6 C 1.507648 2.195535 2.506151 3.486324 2.766369 7 H 2.131790 2.468367 3.259400 4.150423 3.613679 8 H 2.141654 3.066970 2.655505 3.723353 2.481532 9 C 3.135079 3.737961 3.589462 4.421778 3.551797 10 H 3.737961 4.513842 4.021288 4.932629 3.697376 11 C 2.528378 2.930590 3.480902 4.367922 3.723303 12 H 3.441570 3.816626 4.434205 5.372591 4.579331 13 H 2.678119 2.671571 3.751361 4.453720 4.246148 14 C 3.589462 4.021288 3.819106 4.394358 3.883956 15 H 4.421778 4.932629 4.394358 4.887970 4.274546 16 H 3.551797 3.697377 3.883956 4.274546 4.217265 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 2.528378 3.441570 2.678119 0.000000 10 H 2.930590 3.816626 2.671571 1.077209 0.000000 11 C 1.557371 2.166359 2.172306 1.507648 2.195535 12 H 2.166359 2.391041 2.566898 2.131790 2.468367 13 H 2.172306 2.566898 3.055563 2.141654 3.066970 14 C 3.480902 4.434206 3.751361 1.315723 2.072440 15 H 4.367922 5.372591 4.453720 2.091360 2.415571 16 H 3.723303 4.579331 4.246148 2.092040 3.041984 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259400 2.655505 0.000000 15 H 3.486324 4.150423 3.723353 1.073453 0.000000 16 H 2.766369 3.613679 2.481532 1.074484 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568336 2.5282506 1.9210628 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 220.8128208108 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000219 -0.000038 0.000000 Rot= 1.000000 -0.000258 -0.000045 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) = -231.690885156 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= 4.98D-02 4.02D-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 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397020 0.000196456 -0.000027139 2 1 0.000104275 0.000007325 -0.000196600 3 6 -0.000567099 0.000408182 0.000017148 4 1 -0.000024102 0.000051252 0.000000300 5 1 -0.000129761 0.000041126 0.000219791 6 6 0.000083775 0.000012265 0.000048672 7 1 0.000011915 -0.000003981 0.000010791 8 1 -0.000001265 0.000004081 0.000013145 9 6 0.000440116 -0.000050168 0.000027135 10 1 0.000100581 0.000028473 0.000196598 11 6 0.000082968 0.000016873 -0.000048673 12 1 0.000009859 0.000007786 -0.000010791 13 1 0.000000194 -0.000004268 -0.000013145 14 6 -0.000395060 -0.000576318 -0.000017143 15 1 -0.000005292 -0.000056389 -0.000000300 16 1 -0.000108125 -0.000082696 -0.000219789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576318 RMS 0.000184288 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000197( 1) 3 C 1 -0.000596( 2) 2 -0.000217( 16) 4 H 3 -0.000006( 3) 1 -0.000043( 17) 2 -0.000093( 30) 0 5 H 3 -0.000208( 4) 1 -0.000273( 18) 2 0.000081( 31) 0 6 C 1 -0.000116( 5) 3 0.000060( 19) 5 0.000052( 32) 0 7 H 6 -0.000005( 6) 1 -0.000027( 20) 3 -0.000016( 33) 0 8 H 6 -0.000012( 7) 1 -0.000002( 21) 3 -0.000013( 34) 0 9 C 3 0.000631( 8) 1 0.000681( 22) 6 -0.000005( 35) 0 10 H 9 -0.000197( 9) 3 -0.000120( 23) 1 0.000165( 36) 0 11 C 9 -0.000116( 10) 3 -0.000006( 24) 1 0.000090( 37) 0 12 H 11 -0.000005( 11) 9 -0.000027( 25) 3 -0.000016( 38) 0 13 H 11 -0.000012( 12) 9 -0.000002( 26) 3 -0.000013( 39) 0 14 C 9 -0.000748( 13) 3 0.001508( 27) 1 0.000413( 40) 0 15 H 14 -0.000006( 14) 9 -0.000043( 28) 3 -0.000093( 41) 0 16 H 14 -0.000208( 15) 9 -0.000273( 29) 3 0.000133( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001508048 RMS 0.000334989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193859487 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68299 # 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 -0.213335 1.317479 0.820760 2 1 0 -0.302571 1.181728 1.885714 3 6 0 0.755563 2.065512 0.338292 4 1 0 1.465588 2.554443 0.977883 5 1 0 0.882660 2.216493 -0.718011 6 6 0 -1.229448 0.575310 -0.009691 7 1 0 -2.224094 0.760791 0.384792 8 1 0 -1.210643 0.930361 -1.034230 9 6 0 0.246109 -1.311752 -0.820760 10 1 0 0.116113 -1.214311 -1.885713 11 6 0 -0.961475 -0.958169 0.009702 12 1 0 -1.834275 -1.469982 -0.384772 13 1 0 -0.823364 -1.285799 1.034240 14 6 0 1.411279 -1.686862 -0.338303 15 1 0 2.245034 -1.906020 -0.977902 16 1 0 1.582056 -1.785790 0.717999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 3.486472 2.766983 7 H 2.131460 2.474309 3.253124 4.145202 3.603770 8 H 2.141371 3.068200 2.652989 3.721351 2.477104 9 C 3.133454 3.720684 3.606780 4.435055 3.586680 10 H 3.720684 4.487757 4.014018 4.921867 3.704260 11 C 2.529052 2.921085 3.492684 4.377951 3.742844 12 H 3.442483 3.812189 4.441824 5.379769 4.591610 13 H 2.682306 2.661752 3.769435 4.471010 4.271645 14 C 3.606780 4.014018 3.868857 4.441167 3.957246 15 H 4.435055 4.921867 4.441167 4.932379 4.349566 16 H 3.586680 3.704260 3.957247 4.349566 4.309241 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 2.529052 3.442483 2.682306 0.000000 10 H 2.921085 3.812189 2.661752 1.077274 0.000000 11 C 1.556838 2.165577 2.172193 1.507629 2.195314 12 H 2.165577 2.391763 2.563661 2.131460 2.474309 13 H 2.172193 2.563661 3.056128 2.141371 3.068200 14 C 3.492684 4.441824 3.769435 1.315710 2.072495 15 H 4.377951 5.379769 4.471010 2.091303 2.415551 16 H 3.742844 4.591610 4.271645 2.092187 3.042186 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253124 2.652989 0.000000 15 H 3.486472 4.145202 3.721351 1.073436 0.000000 16 H 2.766983 3.603770 2.477104 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931462 2.4942611 1.9086337 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 220.5850494309 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000246 -0.000043 0.000000 Rot= 1.000000 -0.000275 -0.000048 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) = -231.690988893 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= 4.95D-02 4.00D-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= 1.41D-03 9.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 1.99D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412091 0.000194007 -0.000027975 2 1 0.000108398 0.000018247 -0.000231609 3 6 -0.000548014 0.000325536 -0.000009426 4 1 -0.000018823 0.000045501 -0.000006562 5 1 -0.000131705 0.000020921 0.000253004 6 6 0.000060027 0.000008643 0.000060903 7 1 0.000015758 -0.000006212 0.000011672 8 1 -0.000004309 0.000003259 0.000020829 9 6 0.000453464 -0.000042753 0.000027971 10 1 0.000108164 0.000019597 0.000231607 11 6 0.000059400 0.000012227 -0.000060904 12 1 0.000012717 0.000011188 -0.000011672 13 1 -0.000002949 -0.000004528 -0.000020829 14 6 -0.000405134 -0.000492097 0.000009431 15 1 -0.000002277 -0.000049189 0.000006563 16 1 -0.000116807 -0.000064348 -0.000253002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548014 RMS 0.000179453 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000232( 1) 3 C 1 -0.000600( 2) 2 -0.000245( 16) 4 H 3 -0.000006( 3) 1 -0.000024( 17) 2 -0.000085( 30) 0 5 H 3 -0.000245( 4) 1 -0.000272( 18) 2 -0.000008( 31) 0 6 C 1 -0.000105( 5) 3 0.000144( 19) 5 0.000120( 32) 0 7 H 6 -0.000008( 6) 1 -0.000030( 20) 3 -0.000021( 33) 0 8 H 6 -0.000019( 7) 1 0.000005( 21) 3 -0.000017( 34) 0 9 C 3 0.000537( 8) 1 0.000714( 22) 6 -0.000054( 35) 0 10 H 9 -0.000232( 9) 3 -0.000108( 23) 1 0.000185( 36) 0 11 C 9 -0.000105( 10) 3 0.000035( 24) 1 0.000167( 37) 0 12 H 11 -0.000008( 11) 9 -0.000030( 25) 3 -0.000021( 38) 0 13 H 11 -0.000019( 12) 9 0.000005( 26) 3 -0.000017( 39) 0 14 C 9 -0.000728( 13) 3 0.001202( 27) 1 0.000411( 40) 0 15 H 14 -0.000006( 14) 9 -0.000024( 28) 3 -0.000085( 41) 0 16 H 14 -0.000245( 15) 9 -0.000272( 29) 3 0.000112( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001201612 RMS 0.000304844 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 = 0.238428520 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99720 # 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 -0.206831 1.316575 0.820989 2 1 0 -0.277433 1.160762 1.884645 3 6 0 0.742629 2.088276 0.337181 4 1 0 1.454995 2.576789 0.974458 5 1 0 0.850690 2.260299 -0.718107 6 6 0 -1.226324 0.575611 -0.006373 7 1 0 -2.219069 0.759203 0.394049 8 1 0 -1.213329 0.934496 -1.029735 9 6 0 0.251921 -1.308695 -0.820990 10 1 0 0.132651 -1.186063 -1.884645 11 6 0 -0.958435 -0.957393 0.006384 12 1 0 -1.830087 -1.466784 -0.394029 13 1 0 -0.824489 -1.290600 1.029745 14 6 0 1.406831 -1.712663 -0.337192 15 1 0 2.242647 -1.930634 -0.974476 16 1 0 1.566838 -1.837842 0.718095 --------------------------------------------------------------------- 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 2.091258 2.415550 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824863 0.000000 6 C 1.507621 2.195165 2.506583 3.486576 2.767441 7 H 2.131207 2.480540 3.246740 4.139957 3.593551 8 H 2.141075 3.069318 2.650555 3.719391 2.472862 9 C 3.130270 3.701202 3.622371 4.446123 3.620336 10 H 3.701202 4.459070 4.003733 4.907353 3.708612 11 C 2.529707 2.911736 3.504161 4.387738 3.761830 12 H 3.443590 3.808817 4.448818 5.386557 4.602471 13 H 2.687459 2.653168 3.788443 4.489521 4.297685 14 C 3.622371 4.003733 3.917025 4.485771 4.029742 15 H 4.446123 4.907353 4.485771 4.973490 4.423482 16 H 3.620336 3.708612 4.029742 4.423482 4.401171 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 2.529707 3.443590 2.687459 0.000000 10 H 2.911736 3.808817 2.653168 1.077324 0.000000 11 C 1.556286 2.164759 2.172039 1.507621 2.195165 12 H 2.164759 2.393197 2.559425 2.131207 2.480540 13 H 2.172039 2.559425 3.056747 2.141075 3.069318 14 C 3.504161 4.448818 3.788443 1.315700 2.072548 15 H 4.387738 5.386557 4.489521 2.091258 2.415550 16 H 3.761830 4.602471 4.297685 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246740 2.650555 0.000000 15 H 3.486576 4.139957 3.719391 1.073421 0.000000 16 H 2.767441 3.593550 2.472862 1.074664 1.824863 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): 5.2297939 2.4626004 1.8970100 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 220.3776921620 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000267 -0.000047 0.000000 Rot= 1.000000 -0.000285 -0.000050 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) = -231.691084338 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= 4.93D-02 3.97D-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= 1.39D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 1.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416662 0.000195042 -0.000028987 2 1 0.000108150 0.000029224 -0.000259308 3 6 -0.000529413 0.000263370 -0.000024888 4 1 -0.000015981 0.000040950 -0.000012298 5 1 -0.000129825 0.000002933 0.000279252 6 6 0.000042892 0.000006573 0.000066471 7 1 0.000020290 -0.000008067 0.000010731 8 1 -0.000005742 0.000001985 0.000027893 9 6 0.000458115 -0.000042176 0.000028983 10 1 0.000111654 0.000009187 0.000259306 11 6 0.000042578 0.000008362 -0.000066472 12 1 0.000016352 0.000014471 -0.000010731 13 1 -0.000004729 -0.000003815 -0.000027893 14 6 -0.000408718 -0.000427306 0.000024893 15 1 -0.000001146 -0.000043943 0.000012298 16 1 -0.000121139 -0.000046788 -0.000279250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529413 RMS 0.000176444 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000259( 1) 3 C 1 -0.000600( 2) 2 -0.000269( 16) 4 H 3 -0.000008( 3) 1 -0.000010( 17) 2 -0.000079( 30) 0 5 H 3 -0.000274( 4) 1 -0.000264( 18) 2 -0.000114( 31) 0 6 C 1 -0.000097( 5) 3 0.000192( 19) 5 0.000206( 32) 0 7 H 6 -0.000012( 6) 1 -0.000032( 20) 3 -0.000025( 33) 0 8 H 6 -0.000026( 7) 1 0.000008( 21) 3 -0.000019( 34) 0 9 C 3 0.000467( 8) 1 0.000715( 22) 6 -0.000126( 35) 0 10 H 9 -0.000259( 9) 3 -0.000090( 23) 1 0.000197( 36) 0 11 C 9 -0.000097( 10) 3 0.000056( 24) 1 0.000213( 37) 0 12 H 11 -0.000012( 11) 9 -0.000032( 25) 3 -0.000025( 38) 0 13 H 11 -0.000026( 12) 9 0.000008( 26) 3 -0.000019( 39) 0 14 C 9 -0.000709( 13) 3 0.000960( 27) 1 0.000392( 40) 0 15 H 14 -0.000008( 14) 9 -0.000010( 28) 3 -0.000079( 41) 0 16 H 14 -0.000274( 15) 9 -0.000264( 29) 3 0.000093( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000960102 RMS 0.000285088 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 = 0.277083087 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31146 # 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 -0.199728 1.315310 0.820845 2 1 0 -0.250363 1.139378 1.882534 3 6 0 0.729558 2.110404 0.335757 4 1 0 1.444954 2.598253 0.970118 5 1 0 0.817240 2.303476 -0.717848 6 6 0 -1.223445 0.575852 -0.002644 7 1 0 -2.213869 0.757356 0.404718 8 1 0 -1.217250 0.938918 -1.024659 9 6 0 0.258174 -1.305097 -0.820845 10 1 0 0.150864 -1.156765 -1.882534 11 6 0 -0.955645 -0.956643 0.002655 12 1 0 -1.825821 -1.463283 -0.404698 13 1 0 -0.826677 -1.296090 1.024669 14 6 0 1.402039 -1.737912 -0.335767 15 1 0 2.240481 -1.954231 -0.970136 16 1 0 1.550013 -1.889804 0.717836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091221 2.415558 1.073407 0.000000 5 H 2.092432 3.042513 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767778 7 H 2.131018 2.487014 3.240255 4.134678 3.583052 8 H 2.140773 3.070314 2.648239 3.717507 2.468866 9 C 3.125916 3.679989 3.636698 4.455573 3.653075 10 H 3.679989 4.428204 3.991252 4.890035 3.711309 11 C 2.530339 2.902528 3.515343 4.397288 3.780293 12 H 3.444809 3.806224 4.455275 5.392973 4.612191 13 H 2.693329 2.645671 3.807974 4.508790 4.323853 14 C 3.636698 3.991252 3.963927 4.528742 4.101316 15 H 4.455573 4.890035 4.528742 5.012240 4.496369 16 H 3.653075 3.711309 4.101316 4.496369 4.492409 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 2.530339 3.444809 2.693329 0.000000 10 H 2.902528 3.806224 2.645671 1.077358 0.000000 11 C 1.555726 2.163926 2.171857 1.507623 2.195073 12 H 2.163926 2.395198 2.554463 2.131018 2.487014 13 H 2.171857 2.554463 3.057377 2.140773 3.070314 14 C 3.515343 4.455275 3.807974 1.315696 2.072597 15 H 4.397288 5.392973 4.508790 2.091221 2.415558 16 H 3.780293 4.612191 4.323853 2.092432 3.042513 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240255 2.648239 0.000000 15 H 3.486649 4.134678 3.717507 1.073407 0.000000 16 H 2.767778 3.583052 2.468866 1.074732 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673113 2.4327713 1.8859558 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 220.1867705082 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000282 -0.000049 0.000000 Rot= 1.000000 -0.000291 -0.000051 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) = -231.691173145 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= 4.91D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 9.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 1.95D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414639 0.000198324 -0.000030535 2 1 0.000104625 0.000040056 -0.000279927 3 6 -0.000511592 0.000214608 -0.000032528 4 1 -0.000014568 0.000037342 -0.000016672 5 1 -0.000124972 -0.000013308 0.000298652 6 6 0.000030878 0.000005450 0.000067860 7 1 0.000024390 -0.000009382 0.000008993 8 1 -0.000006181 0.000000630 0.000033470 9 6 0.000457326 -0.000045950 0.000030531 10 1 0.000112011 -0.000002199 0.000279925 11 6 0.000030895 0.000005345 -0.000067861 12 1 0.000019763 0.000017098 -0.000008993 13 1 -0.000005601 -0.000002689 -0.000033470 14 6 -0.000408491 -0.000375390 0.000032533 15 1 -0.000001040 -0.000040069 0.000016672 16 1 -0.000122081 -0.000029864 -0.000298651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511592 RMS 0.000173964 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000280( 1) 3 C 1 -0.000595( 2) 2 -0.000287( 16) 4 H 3 -0.000010( 3) 1 0.000000( 17) 2 -0.000075( 30) 0 5 H 3 -0.000297( 4) 1 -0.000250( 18) 2 -0.000229( 31) 0 6 C 1 -0.000092( 5) 3 0.000215( 19) 5 0.000303( 32) 0 7 H 6 -0.000016( 6) 1 -0.000032( 20) 3 -0.000028( 33) 0 8 H 6 -0.000032( 7) 1 0.000010( 21) 3 -0.000020( 34) 0 9 C 3 0.000415( 8) 1 0.000696( 22) 6 -0.000214( 35) 0 10 H 9 -0.000280( 9) 3 -0.000069( 23) 1 0.000205( 36) 0 11 C 9 -0.000092( 10) 3 0.000064( 24) 1 0.000237( 37) 0 12 H 11 -0.000016( 11) 9 -0.000032( 25) 3 -0.000028( 38) 0 13 H 11 -0.000032( 12) 9 0.000010( 26) 3 -0.000020( 39) 0 14 C 9 -0.000692( 13) 3 0.000762( 27) 1 0.000362( 40) 0 15 H 14 -0.000010( 14) 9 0.000000( 28) 3 -0.000075( 41) 0 16 H 14 -0.000297( 15) 9 -0.000250( 29) 3 0.000074( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000762081 RMS 0.000272815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309886352 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62576 # 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 -0.192176 1.313851 0.820314 2 1 0 -0.221836 1.117906 1.879311 3 6 0 0.716339 2.132013 0.334231 4 1 0 1.435242 2.619071 0.965203 5 1 0 0.782627 2.345978 -0.716955 6 6 0 -1.220709 0.576048 0.001331 7 1 0 -2.208483 0.755329 0.416323 8 1 0 -1.222024 0.943477 -1.019204 9 6 0 0.264784 -1.301163 -0.820314 10 1 0 0.170419 -1.126891 -1.879311 11 6 0 -0.953004 -0.955900 -0.001320 12 1 0 -1.821442 -1.459549 -0.416303 13 1 0 -0.829623 -1.301997 1.019214 14 6 0 1.396932 -1.762724 -0.334242 15 1 0 2.238404 -1.977110 -0.965221 16 1 0 1.531865 -1.941526 0.716943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.130881 2.493704 3.233664 4.129351 3.572285 8 H 2.140465 3.071188 2.646064 3.715717 2.465155 9 C 3.120700 3.657412 3.650146 4.463886 3.685170 10 H 3.657412 4.395476 3.977216 4.870654 3.713043 11 C 2.530950 2.893449 3.526259 4.406620 3.798282 12 H 3.446082 3.804190 4.461272 5.399046 4.620996 13 H 2.699733 2.639148 3.827744 4.528499 4.349868 14 C 3.650146 3.977216 4.009867 4.570574 4.171962 15 H 4.463886 4.870654 4.570574 5.049405 4.568371 16 H 3.685170 3.713043 4.171962 4.568371 4.582588 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 2.530950 3.446082 2.699733 0.000000 10 H 2.893449 3.804190 2.639148 1.077381 0.000000 11 C 1.555165 2.163089 2.171656 1.507636 2.195032 12 H 2.163089 2.397655 2.548985 2.130881 2.493704 13 H 2.171656 2.548985 3.057987 2.140465 3.071188 14 C 3.526259 4.461272 3.827744 1.315699 2.072645 15 H 4.406620 5.399046 4.528499 2.091191 2.415574 16 H 3.798282 4.620996 4.349868 2.092539 3.042647 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233664 2.646064 0.000000 15 H 3.486699 4.129351 3.715717 1.073393 0.000000 16 H 2.768021 3.572285 2.465155 1.074787 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061803 2.4043566 1.8752751 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 220.0088037059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000294 -0.000051 0.000000 Rot= 1.000000 -0.000293 -0.000051 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) = -231.691256160 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= 4.88D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-08 3.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 1.90D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408501 0.000203194 -0.000032509 2 1 0.000098742 0.000050732 -0.000294822 3 6 -0.000494213 0.000173550 -0.000034971 4 1 -0.000013899 0.000034383 -0.000019787 5 1 -0.000117923 -0.000028357 0.000312505 6 6 0.000022438 0.000004853 0.000066577 7 1 0.000027657 -0.000010174 0.000006952 8 1 -0.000006009 -0.000000666 0.000037461 9 6 0.000453203 -0.000052613 0.000032505 10 1 0.000110098 -0.000014237 0.000294820 11 6 0.000022753 0.000003044 -0.000066577 12 1 0.000022567 0.000018951 -0.000006952 13 1 -0.000005879 -0.000001412 -0.000037461 14 6 -0.000406066 -0.000330871 0.000034976 15 1 -0.000001414 -0.000037059 0.000019787 16 1 -0.000120555 -0.000013316 -0.000312504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494213 RMS 0.000171452 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000295( 1) 3 C 1 -0.000588( 2) 2 -0.000303( 16) 4 H 3 -0.000012( 3) 1 0.000007( 17) 2 -0.000071( 30) 0 5 H 3 -0.000314( 4) 1 -0.000232( 18) 2 -0.000351( 31) 0 6 C 1 -0.000087( 5) 3 0.000222( 19) 5 0.000407( 32) 0 7 H 6 -0.000020( 6) 1 -0.000031( 20) 3 -0.000030( 33) 0 8 H 6 -0.000036( 7) 1 0.000011( 21) 3 -0.000019( 34) 0 9 C 3 0.000373( 8) 1 0.000665( 22) 6 -0.000313( 35) 0 10 H 9 -0.000295( 9) 3 -0.000044( 23) 1 0.000209( 36) 0 11 C 9 -0.000087( 10) 3 0.000065( 24) 1 0.000247( 37) 0 12 H 11 -0.000020( 11) 9 -0.000031( 25) 3 -0.000030( 38) 0 13 H 11 -0.000036( 12) 9 0.000011( 26) 3 -0.000019( 39) 0 14 C 9 -0.000674( 13) 3 0.000590( 27) 1 0.000325( 40) 0 15 H 14 -0.000012( 14) 9 0.000007( 28) 3 -0.000071( 41) 0 16 H 14 -0.000314( 15) 9 -0.000232( 29) 3 0.000056( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000673547 RMS 0.000266733 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 = 0.338646397 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94007 # 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 -0.184281 1.312319 0.819394 2 1 0 -0.192192 1.096586 1.874938 3 6 0 0.702957 2.153198 0.332751 4 1 0 1.425689 2.639432 0.959951 5 1 0 0.747067 2.387789 -0.715241 6 6 0 -1.218041 0.576214 0.005435 7 1 0 -2.202902 0.753177 0.428530 8 1 0 -1.227377 0.948067 -1.013511 9 6 0 0.271691 -1.297045 -0.819394 10 1 0 0.191076 -1.096781 -1.874938 11 6 0 -0.950438 -0.955150 -0.005424 12 1 0 -1.816922 -1.455632 -0.428510 13 1 0 -0.833102 -1.308131 1.013521 14 6 0 1.391528 -1.787192 -0.332761 15 1 0 2.236323 -1.999504 -0.959969 16 1 0 1.512593 -1.992919 0.715230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074833 1.824862 0.000000 6 C 1.507661 2.195039 2.506840 3.486729 2.768181 7 H 2.130786 2.500596 3.226957 4.123960 3.561249 8 H 2.140157 3.071938 2.644041 3.714031 2.461746 9 C 3.114855 3.633742 3.663005 4.471424 3.716831 10 H 3.633742 4.361114 3.962105 4.849758 3.714330 11 C 2.531549 2.884496 3.536935 4.415762 3.815837 12 H 3.447367 3.802557 4.466875 5.404804 4.629054 13 H 2.706550 2.633527 3.847561 4.548435 4.375543 14 C 3.663005 3.962105 4.055085 4.611646 4.241708 15 H 4.471424 4.849758 4.611646 5.085563 4.639625 16 H 3.716831 3.714330 4.241708 4.639625 4.671497 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531549 3.447367 2.706550 0.000000 10 H 2.884496 3.802557 2.633527 1.077393 0.000000 11 C 1.554608 2.162259 2.171445 1.507661 2.195039 12 H 2.162259 2.400486 2.543140 2.130786 2.500596 13 H 2.171445 2.543140 3.058553 2.140157 3.071938 14 C 3.536935 4.466875 3.847561 1.315709 2.072694 15 H 4.415762 5.404804 4.548435 2.091169 2.415598 16 H 3.815837 4.629054 4.375543 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226957 2.644041 0.000000 15 H 3.486729 4.123960 3.714031 1.073380 0.000000 16 H 2.768181 3.561248 2.461746 1.074833 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467956 2.3770431 1.8648205 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 219.8410768965 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000304 -0.000053 0.000000 Rot= 1.000000 -0.000293 -0.000051 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) = -231.691333646 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= 4.86D-02 3.86D-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 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399392 0.000209260 -0.000034570 2 1 0.000091090 0.000061315 -0.000305372 3 6 -0.000476397 0.000135972 -0.000034069 4 1 -0.000013564 0.000031783 -0.000021868 5 1 -0.000109177 -0.000042717 0.000322162 6 6 0.000016276 0.000004540 0.000063403 7 1 0.000030062 -0.000010533 0.000004776 8 1 -0.000005438 -0.000001879 0.000040089 9 6 0.000446691 -0.000061409 0.000034566 10 1 0.000106488 -0.000026788 0.000305371 11 6 0.000016850 0.000001249 -0.000063404 12 1 0.000024709 0.000020104 -0.000004777 13 1 -0.000005753 -0.000000076 -0.000040089 14 6 -0.000402050 -0.000289479 0.000034074 15 1 -0.000001981 -0.000034500 0.000021868 16 1 -0.000117197 0.000003159 -0.000322162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476397 RMS 0.000168647 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000305( 1) 3 C 1 -0.000578( 2) 2 -0.000315( 16) 4 H 3 -0.000014( 3) 1 0.000011( 17) 2 -0.000068( 30) 0 5 H 3 -0.000326( 4) 1 -0.000211( 18) 2 -0.000479( 31) 0 6 C 1 -0.000083( 5) 3 0.000218( 19) 5 0.000516( 32) 0 7 H 6 -0.000023( 6) 1 -0.000030( 20) 3 -0.000030( 33) 0 8 H 6 -0.000039( 7) 1 0.000011( 21) 3 -0.000018( 34) 0 9 C 3 0.000338( 8) 1 0.000627( 22) 6 -0.000420( 35) 0 10 H 9 -0.000305( 9) 3 -0.000018( 23) 1 0.000210( 36) 0 11 C 9 -0.000083( 10) 3 0.000061( 24) 1 0.000245( 37) 0 12 H 11 -0.000023( 11) 9 -0.000030( 25) 3 -0.000030( 38) 0 13 H 11 -0.000039( 12) 9 0.000011( 26) 3 -0.000018( 39) 0 14 C 9 -0.000654( 13) 3 0.000429( 27) 1 0.000284( 40) 0 15 H 14 -0.000014( 14) 9 0.000011( 28) 3 -0.000068( 41) 0 16 H 14 -0.000326( 15) 9 -0.000211( 29) 3 0.000037( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000653844 RMS 0.000266402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365897617 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25438 # 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 -0.176122 1.310807 0.818087 2 1 0 -0.161676 1.075595 1.869396 3 6 0 0.689400 2.174034 0.331417 4 1 0 1.416172 2.659478 0.954526 5 1 0 0.710716 2.428898 -0.712586 6 6 0 -1.215384 0.576359 0.009587 7 1 0 -2.197119 0.750943 0.441102 8 1 0 -1.233111 0.952620 -1.007680 9 6 0 0.278854 -1.292855 -0.818088 10 1 0 0.212664 -1.066685 -1.869396 11 6 0 -0.947890 -0.954386 -0.009577 12 1 0 -1.812239 -1.451569 -0.441082 13 1 0 -0.836952 -1.314359 1.007690 14 6 0 1.385841 -1.811391 -0.331427 15 1 0 2.234168 -2.021590 -0.954544 16 1 0 1.492338 -2.043920 0.712575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073368 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 3.486744 2.768266 7 H 2.130726 2.507678 3.220126 4.118493 3.549934 8 H 2.139848 3.072566 2.642174 3.712454 2.458646 9 C 3.108557 3.609181 3.675491 4.478459 3.748211 10 H 3.609181 4.325281 3.946279 4.827759 3.715557 11 C 2.532144 2.875672 3.547395 4.424737 3.832989 12 H 3.448639 3.801213 4.472131 5.410274 4.636490 13 H 2.713695 2.628766 3.867297 4.568454 4.400750 14 C 3.675491 3.946279 4.099757 4.652232 4.310583 15 H 4.478459 4.827759 4.652232 5.121139 4.710233 16 H 3.748211 3.715557 4.310583 4.710233 4.759004 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 2.532144 3.448639 2.713695 0.000000 10 H 2.875672 3.801213 2.628766 1.077397 0.000000 11 C 1.554059 2.161442 2.171228 1.507697 2.195091 12 H 2.161442 2.403630 2.537035 2.130726 2.507678 13 H 2.171228 2.537035 3.059060 2.139848 3.072566 14 C 3.547395 4.472131 3.867297 1.315727 2.072747 15 H 4.424737 5.410274 4.568454 2.091155 2.415632 16 H 3.832989 4.636490 4.400750 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220126 2.642174 0.000000 15 H 3.486744 4.118493 3.712454 1.073368 0.000000 16 H 2.768266 3.549934 2.458646 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894768 2.3506021 1.8544844 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 219.6815211059 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000312 -0.000054 0.000000 Rot= 1.000000 -0.000292 -0.000051 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) = -231.691405396 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= 4.83D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-06 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 1.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387592 0.000216271 -0.000036314 2 1 0.000081971 0.000071866 -0.000312542 3 6 -0.000457030 0.000098821 -0.000031030 4 1 -0.000013317 0.000029285 -0.000023111 5 1 -0.000098973 -0.000056772 0.000328583 6 6 0.000011436 0.000004379 0.000058662 7 1 0.000031680 -0.000010542 0.000002491 8 1 -0.000004568 -0.000003031 0.000041601 9 6 0.000437968 -0.000072006 0.000036310 10 1 0.000101489 -0.000039807 0.000312541 11 6 0.000012242 -0.000000241 -0.000058662 12 1 0.000026227 0.000020661 -0.000002491 13 1 -0.000005326 0.000001302 -0.000041601 14 6 -0.000396430 -0.000247962 0.000031034 15 1 -0.000002596 -0.000032066 0.000023111 16 1 -0.000112364 0.000019842 -0.000328583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457030 RMS 0.000165393 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000313( 1) 3 C 1 -0.000564( 2) 2 -0.000326( 16) 4 H 3 -0.000015( 3) 1 0.000015( 17) 2 -0.000064( 30) 0 5 H 3 -0.000335( 4) 1 -0.000186( 18) 2 -0.000611( 31) 0 6 C 1 -0.000078( 5) 3 0.000205( 19) 5 0.000629( 32) 0 7 H 6 -0.000026( 6) 1 -0.000027( 20) 3 -0.000029( 33) 0 8 H 6 -0.000041( 7) 1 0.000011( 21) 3 -0.000016( 34) 0 9 C 3 0.000304( 8) 1 0.000584( 22) 6 -0.000533( 35) 0 10 H 9 -0.000313( 9) 3 0.000011( 23) 1 0.000209( 36) 0 11 C 9 -0.000078( 10) 3 0.000053( 24) 1 0.000235( 37) 0 12 H 11 -0.000026( 11) 9 -0.000027( 25) 3 -0.000029( 38) 0 13 H 11 -0.000041( 12) 9 0.000011( 26) 3 -0.000016( 39) 0 14 C 9 -0.000631( 13) 3 0.000270( 27) 1 0.000237( 40) 0 15 H 14 -0.000015( 14) 9 0.000015( 28) 3 -0.000064( 41) 0 16 H 14 -0.000335( 15) 9 -0.000186( 29) 3 0.000018( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000631441 RMS 0.000271779 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 = 0.394357181 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56869 # 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 -0.167759 1.309388 0.816399 2 1 0 -0.130485 1.055078 1.862684 3 6 0 0.675659 2.194579 0.330302 4 1 0 1.406592 2.679325 0.949051 5 1 0 0.673696 2.469293 -0.708905 6 6 0 -1.212693 0.576493 0.013728 7 1 0 -2.191126 0.748660 0.453857 8 1 0 -1.239073 0.957083 -1.001787 9 6 0 0.286240 -1.288684 -0.816400 10 1 0 0.235049 -1.036806 -1.862684 11 6 0 -0.945313 -0.953600 -0.013718 12 1 0 -1.807376 -1.447389 -0.453838 13 1 0 -0.841047 -1.320579 1.001797 14 6 0 1.379881 -1.835378 -0.330312 15 1 0 2.231887 -2.043509 -0.949069 16 1 0 1.471211 -2.094476 0.708895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.130697 2.514941 3.213161 4.112938 3.538333 8 H 2.139540 3.073071 2.640465 3.710987 2.455859 9 C 3.101955 3.583904 3.687776 4.485209 3.779427 10 H 3.583904 4.288118 3.930035 4.804997 3.717034 11 C 2.532746 2.866987 3.557658 4.433568 3.849763 12 H 3.449879 3.800076 4.477083 5.415483 4.643402 13 H 2.721106 2.624838 3.886854 4.588452 4.425390 14 C 3.687776 3.930035 4.144019 4.692550 4.378610 15 H 4.485209 4.804997 4.692550 5.156465 4.780274 16 H 3.779427 3.717035 4.378610 4.780274 4.845015 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532746 3.449879 2.721106 0.000000 10 H 2.866987 3.800076 2.624837 1.077392 0.000000 11 C 1.553522 2.160640 2.171010 1.507748 2.195189 12 H 2.160640 2.407033 2.530752 2.130697 2.514941 13 H 2.171010 2.530752 3.059496 2.139540 3.073071 14 C 3.557658 4.477083 3.886854 1.315753 2.072805 15 H 4.433568 5.415483 4.588452 2.091149 2.415679 16 H 3.849763 4.643402 4.425390 2.092840 3.042988 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213161 2.640465 0.000000 15 H 3.486744 4.112938 3.710987 1.073356 0.000000 16 H 2.768276 3.538333 2.455859 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344984 2.3248578 1.8441833 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 219.5284637167 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000319 -0.000056 0.000000 Rot= 1.000000 -0.000290 -0.000051 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) = -231.691470822 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= 4.81D-02 3.75D-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= 1.25D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-06 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 1.59D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 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 0.000372936 0.000224052 -0.000037346 2 1 0.000071521 0.000082400 -0.000316805 3 6 -0.000434969 0.000059863 -0.000026611 4 1 -0.000012995 0.000026679 -0.000023630 5 1 -0.000087388 -0.000070766 0.000332251 6 6 0.000007247 0.000004300 0.000052424 7 1 0.000032553 -0.000010255 0.000000076 8 1 -0.000003450 -0.000004139 0.000042152 9 6 0.000426820 -0.000084296 0.000037342 10 1 0.000095230 -0.000053260 0.000316804 11 6 0.000008275 -0.000001587 -0.000052424 12 1 0.000027146 0.000020687 -0.000000076 13 1 -0.000004650 0.000002723 -0.000042152 14 6 -0.000388889 -0.000203830 0.000026615 15 1 -0.000003176 -0.000029505 0.000023630 16 1 -0.000106212 0.000036935 -0.000332250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434969 RMS 0.000161594 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000317( 1) 3 C 1 -0.000546( 2) 2 -0.000335( 16) 4 H 3 -0.000015( 3) 1 0.000017( 17) 2 -0.000060( 30) 0 5 H 3 -0.000342( 4) 1 -0.000159( 18) 2 -0.000747( 31) 0 6 C 1 -0.000072( 5) 3 0.000186( 19) 5 0.000746( 32) 0 7 H 6 -0.000028( 6) 1 -0.000024( 20) 3 -0.000028( 33) 0 8 H 6 -0.000041( 7) 1 0.000010( 21) 3 -0.000014( 34) 0 9 C 3 0.000270( 8) 1 0.000536( 22) 6 -0.000653( 35) 0 10 H 9 -0.000317( 9) 3 0.000041( 23) 1 0.000206( 36) 0 11 C 9 -0.000072( 10) 3 0.000043( 24) 1 0.000218( 37) 0 12 H 11 -0.000028( 11) 9 -0.000024( 25) 3 -0.000028( 38) 0 13 H 11 -0.000041( 12) 9 0.000010( 26) 3 -0.000014( 39) 0 14 C 9 -0.000605( 13) 3 0.000106( 27) 1 0.000184( 40) 0 15 H 14 -0.000015( 14) 9 0.000017( 28) 3 -0.000060( 41) 0 16 H 14 -0.000342( 15) 9 -0.000159( 29) 3 -0.000002( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000747208 RMS 0.000282940 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 = 0.427157689 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88300 # 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 -0.159248 1.308130 0.814340 2 1 0 -0.098795 1.035171 1.854814 3 6 0 0.661722 2.214884 0.329469 4 1 0 1.396859 2.699075 0.943636 5 1 0 0.636116 2.508959 -0.704140 6 6 0 -1.209930 0.576627 0.017804 7 1 0 -2.184923 0.746362 0.466636 8 1 0 -1.245125 0.961412 -0.995904 9 6 0 0.293820 -1.284613 -0.814340 10 1 0 0.258109 -1.007331 -1.854815 11 6 0 -0.942668 -0.952788 -0.017794 12 1 0 -1.802319 -1.443124 -0.466617 13 1 0 -0.845273 -1.326704 0.995914 14 6 0 1.373657 -1.859206 -0.329479 15 1 0 2.229429 -2.065390 -0.943653 16 1 0 1.449311 -2.144536 0.704130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768212 7 H 2.130689 2.522375 3.206050 4.107283 3.526432 8 H 2.139235 3.073452 2.638915 3.709632 2.453385 9 C 3.095187 3.558080 3.700018 4.491876 3.810578 10 H 3.558080 4.249770 3.913652 4.781791 3.719038 11 C 2.533366 2.858455 3.567746 4.442279 3.866178 12 H 3.451076 3.799076 4.481771 5.420458 4.649876 13 H 2.728727 2.621716 3.906153 4.608339 4.449384 14 C 3.700018 3.913652 4.187992 4.732789 4.445808 15 H 4.491876 4.781791 4.732789 5.191836 4.849813 16 H 3.810578 3.719038 4.445808 4.849813 4.929455 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533366 3.451076 2.728727 0.000000 10 H 2.858455 3.799076 2.621716 1.077380 0.000000 11 C 1.553000 2.159857 2.170793 1.507812 2.195333 12 H 2.159857 2.410642 2.524362 2.130689 2.522375 13 H 2.170793 2.524362 3.059853 2.139235 3.073452 14 C 3.567746 4.481771 3.906153 1.315787 2.072869 15 H 4.442279 5.420458 4.608339 2.091152 2.415741 16 H 3.866178 4.649876 4.449384 2.092935 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206050 2.638915 0.000000 15 H 3.486732 4.107283 3.709632 1.073344 0.000000 16 H 2.768212 3.526432 2.453385 1.074935 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4821222 2.2996573 1.8338451 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 219.3803751676 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000325 -0.000057 0.000000 Rot= 1.000000 -0.000286 -0.000050 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) = -231.691529010 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= 4.78D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-06 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 1.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 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 0.000355095 0.000232432 -0.000037323 2 1 0.000059812 0.000092834 -0.000318192 3 6 -0.000409152 0.000017420 -0.000021313 4 1 -0.000012458 0.000023792 -0.000023456 5 1 -0.000074439 -0.000084789 0.000333213 6 6 0.000003243 0.000004261 0.000044672 7 1 0.000032654 -0.000009695 -0.000002470 8 1 -0.000002120 -0.000005206 0.000041781 9 6 0.000412877 -0.000098230 0.000037320 10 1 0.000087754 -0.000067047 0.000318191 11 6 0.000004495 -0.000002909 -0.000044672 12 1 0.000027431 0.000020195 0.000002469 13 1 -0.000003761 0.000004178 -0.000041781 14 6 -0.000378996 -0.000155147 0.000021317 15 1 -0.000003651 -0.000026606 0.000023456 16 1 -0.000098786 0.000054518 -0.000333212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412877 RMS 0.000157204 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000318( 1) 3 C 1 -0.000524( 2) 2 -0.000341( 16) 4 H 3 -0.000016( 3) 1 0.000018( 17) 2 -0.000055( 30) 0 5 H 3 -0.000346( 4) 1 -0.000130( 18) 2 -0.000887( 31) 0 6 C 1 -0.000064( 5) 3 0.000160( 19) 5 0.000865( 32) 0 7 H 6 -0.000029( 6) 1 -0.000021( 20) 3 -0.000026( 33) 0 8 H 6 -0.000041( 7) 1 0.000008( 21) 3 -0.000011( 34) 0 9 C 3 0.000234( 8) 1 0.000484( 22) 6 -0.000777( 35) 0 10 H 9 -0.000318( 9) 3 0.000072( 23) 1 0.000201( 36) 0 11 C 9 -0.000064( 10) 3 0.000031( 24) 1 0.000195( 37) 0 12 H 11 -0.000029( 11) 9 -0.000021( 25) 3 -0.000026( 38) 0 13 H 11 -0.000041( 12) 9 0.000008( 26) 3 -0.000011( 39) 0 14 C 9 -0.000573( 13) 3 -0.000070( 27) 1 0.000126( 40) 0 15 H 14 -0.000016( 14) 9 0.000018( 28) 3 -0.000055( 41) 0 16 H 14 -0.000346( 15) 9 -0.000130( 29) 3 -0.000022( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000886935 RMS 0.000299852 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 = 0.468353831 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19731 # 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 -0.150647 1.307105 0.811924 2 1 0 -0.066797 1.016018 1.845821 3 6 0 0.647580 2.235005 0.328979 4 1 0 1.386877 2.718840 0.938395 5 1 0 0.598095 2.547884 -0.698247 6 6 0 -1.207050 0.576771 0.021758 7 1 0 -2.178508 0.744086 0.479271 8 1 0 -1.251124 0.965562 -0.990111 9 6 0 0.301564 -1.280733 -0.811925 10 1 0 0.281716 -0.978462 -1.845822 11 6 0 -0.939910 -0.951947 -0.021748 12 1 0 -1.797057 -1.438807 -0.479252 13 1 0 -0.849508 -1.332642 0.990121 14 6 0 1.367176 -1.882931 -0.328989 15 1 0 2.226742 -2.087369 -0.938413 16 1 0 1.426743 -2.194048 0.698237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.130697 2.529966 3.198781 4.101514 3.514222 8 H 2.138932 3.073708 2.637529 3.708392 2.451232 9 C 3.088411 3.531907 3.712385 4.498679 3.841765 10 H 3.531907 4.210420 3.897433 4.758496 3.721846 11 C 2.534021 2.850092 3.577681 4.450898 3.882258 12 H 3.452222 3.798148 4.486244 5.425236 4.656008 13 H 2.736499 2.619364 3.925110 4.628024 4.472653 14 C 3.712385 3.897433 4.231802 4.773149 4.512201 15 H 4.498679 4.758497 4.773149 5.227564 4.918916 16 H 3.841765 3.721846 4.512201 4.918916 5.012259 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534021 3.452222 2.736499 0.000000 10 H 2.850092 3.798148 2.619364 1.077360 0.000000 11 C 1.552493 2.159091 2.170581 1.507891 2.195522 12 H 2.159091 2.414393 2.517937 2.130697 2.529966 13 H 2.170581 2.517937 3.060123 2.138932 3.073708 14 C 3.577681 4.486244 3.925110 1.315827 2.072938 15 H 4.450898 5.425236 4.628024 2.091165 2.415821 16 H 3.882258 4.656008 4.472653 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198781 2.637529 0.000000 15 H 3.486709 4.101514 3.708392 1.073334 0.000000 16 H 2.768075 3.514222 2.451232 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326300 2.2748454 1.8233961 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 219.2356405579 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\JB_f.chk" B after Tr= -0.000330 -0.000058 0.000000 Rot= 1.000000 -0.000282 -0.000049 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) = -231.691578783 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= 4.75D-02 3.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-06 5.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.53D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 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 0.000333758 0.000241150 -0.000035998 2 1 0.000046953 0.000102950 -0.000316344 3 6 -0.000378633 -0.000029810 -0.000015527 4 1 -0.000011563 0.000020467 -0.000022548 5 1 -0.000060166 -0.000098749 0.000331120 6 6 -0.000000933 0.000004219 0.000035426 7 1 0.000031873 -0.000008868 -0.000005092 8 1 -0.000000635 -0.000006202 0.000040423 9 6 0.000395762 -0.000113668 0.000035994 10 1 0.000079088 -0.000080924 0.000316343 11 6 0.000000553 -0.000004286 -0.000035426 12 1 0.000026977 0.000019152 0.000005092 13 1 -0.000002701 0.000005619 -0.000040423 14 6 -0.000366303 -0.000100366 0.000015530 15 1 -0.000003936 -0.000023176 0.000022548 16 1 -0.000090093 0.000072491 -0.000331120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395762 RMS 0.000152254 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000316( 1) 3 C 1 -0.000495( 2) 2 -0.000345( 16) 4 H 3 -0.000015( 3) 1 0.000018( 17) 2 -0.000049( 30) 0 5 H 3 -0.000347( 4) 1 -0.000097( 18) 2 -0.001028( 31) 0 6 C 1 -0.000055( 5) 3 0.000129( 19) 5 0.000984( 32) 0 7 H 6 -0.000030( 6) 1 -0.000016( 20) 3 -0.000023( 33) 0 8 H 6 -0.000041( 7) 1 0.000007( 21) 3 -0.000008( 34) 0 9 C 3 0.000193( 8) 1 0.000429( 22) 6 -0.000904( 35) 0 10 H 9 -0.000316( 9) 3 0.000105( 23) 1 0.000193( 36) 0 11 C 9 -0.000055( 10) 3 0.000017( 24) 1 0.000165( 37) 0 12 H 11 -0.000030( 11) 9 -0.000016( 25) 3 -0.000023( 38) 0 13 H 11 -0.000041( 12) 9 0.000007( 26) 3 -0.000008( 39) 0 14 C 9 -0.000535( 13) 3 -0.000261( 27) 1 0.000063( 40) 0 15 H 14 -0.000015( 14) 9 0.000018( 28) 3 -0.000049( 41) 0 16 H 14 -0.000347( 15) 9 -0.000097( 29) 3 -0.000044( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001027501 RMS 0.000322120 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 = 0.524196448 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51162 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62860 4 -0.00964 0.94285 5 -0.01550 1.25707 6 -0.02165 1.57128 7 -0.02766 1.88545 8 -0.03324 2.19958 9 -0.03821 2.51361 10 -0.04254 2.82752 11 -0.04629 3.14143 12 -0.04954 3.45545 13 -0.05239 3.76962 14 -0.05490 4.08386 15 -0.05712 4.39814 16 -0.05907 4.71243 17 -0.06079 5.02673 18 -0.06230 5.34104 19 -0.06363 5.65534 20 -0.06480 5.96964 21 -0.06583 6.28395 22 -0.06674 6.59826 23 -0.06753 6.91257 24 -0.06823 7.22690 25 -0.06883 7.54123 26 -0.06936 7.85557 27 -0.06980 8.16989 28 -0.07018 8.48419 29 -0.07050 8.79846 30 -0.07077 9.11266 31 -0.07098 9.42679 32 -0.07117 9.74084 33 -0.07132 10.05484 34 -0.07145 10.36887 35 -0.07156 10.68299 36 -0.07167 10.99720 37 -0.07176 11.31146 38 -0.07185 11.62576 39 -0.07193 11.94007 40 -0.07201 12.25438 41 -0.07208 12.56869 42 -0.07215 12.88300 43 -0.07221 13.19731 44 -0.07226 13.51162 -------------------------------------------------------------------------- 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 -0.150647 1.307105 0.811924 2 1 0 -0.066797 1.016018 1.845821 3 6 0 0.647580 2.235005 0.328979 4 1 0 1.386877 2.718840 0.938395 5 1 0 0.598095 2.547884 -0.698247 6 6 0 -1.207050 0.576771 0.021758 7 1 0 -2.178508 0.744086 0.479271 8 1 0 -1.251124 0.965562 -0.990111 9 6 0 0.301564 -1.280733 -0.811925 10 1 0 0.281716 -0.978462 -1.845822 11 6 0 -0.939910 -0.951947 -0.021748 12 1 0 -1.797057 -1.438807 -0.479252 13 1 0 -0.849508 -1.332642 0.990121 14 6 0 1.367176 -1.882931 -0.328989 15 1 0 2.226742 -2.087369 -0.938413 16 1 0 1.426743 -2.194048 0.698237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.130697 2.529966 3.198781 4.101514 3.514222 8 H 2.138932 3.073708 2.637529 3.708392 2.451232 9 C 3.088411 3.531907 3.712385 4.498679 3.841765 10 H 3.531907 4.210420 3.897433 4.758496 3.721846 11 C 2.534021 2.850092 3.577681 4.450898 3.882258 12 H 3.452222 3.798148 4.486244 5.425236 4.656008 13 H 2.736499 2.619364 3.925110 4.628024 4.472653 14 C 3.712385 3.897433 4.231802 4.773149 4.512201 15 H 4.498679 4.758497 4.773149 5.227564 4.918916 16 H 3.841765 3.721846 4.512201 4.918916 5.012259 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534021 3.452222 2.736499 0.000000 10 H 2.850092 3.798148 2.619364 1.077360 0.000000 11 C 1.552493 2.159091 2.170581 1.507891 2.195522 12 H 2.159091 2.414393 2.517937 2.130697 2.529966 13 H 2.170581 2.517937 3.060123 2.138932 3.073708 14 C 3.577681 4.486244 3.925110 1.315827 2.072938 15 H 4.450898 5.425236 4.628024 2.091165 2.415821 16 H 3.882258 4.656008 4.472653 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198781 2.637529 0.000000 15 H 3.486709 4.101514 3.708392 1.073334 0.000000 16 H 2.768075 3.514222 2.451232 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326300 2.2748454 1.8233961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 -0.051179 -0.054759 0.268845 2 H 0.398272 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548311 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268845 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387635 8 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 9 C 0.001074 0.000144 0.000818 0.000007 0.000060 -0.091709 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091709 -0.000211 0.000742 -0.000071 -0.000006 0.246644 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 13 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.048455 -0.049950 0.001074 0.000144 -0.091709 0.003914 2 H -0.000441 0.002264 0.000144 0.000013 -0.000211 -0.000032 3 C 0.000915 0.001887 0.000818 0.000025 0.000742 -0.000048 4 H -0.000063 0.000054 0.000007 0.000000 -0.000071 0.000001 5 H 0.000067 0.002350 0.000060 0.000032 -0.000006 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.246644 -0.044728 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.044728 -0.001539 8 H -0.023300 0.500305 -0.001501 0.001932 -0.041275 -0.000989 9 C 0.003914 -0.001501 5.267897 0.398272 0.268845 -0.048455 10 H -0.000032 0.001932 0.398272 0.462423 -0.041344 -0.000441 11 C -0.044728 -0.041275 0.268845 -0.041344 5.459646 0.387635 12 H -0.001539 -0.000989 -0.048455 -0.000441 0.387635 0.504489 13 H -0.000989 0.002894 -0.049950 0.002264 0.391173 -0.023300 14 C -0.000048 0.000118 0.548311 -0.040426 -0.078620 0.000915 15 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 -0.000063 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.000067 13 14 15 16 1 C -0.001501 0.000818 0.000007 0.000060 2 H 0.001932 0.000025 0.000000 0.000032 3 C 0.000118 -0.000011 0.000009 0.000002 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000071 -0.000006 7 H -0.000989 -0.000048 0.000001 0.000000 8 H 0.002894 0.000118 0.000000 0.000006 9 C -0.049950 0.548311 -0.051179 -0.054759 10 H 0.002264 -0.040426 -0.002170 0.002328 11 C 0.391173 -0.078620 0.002621 -0.002003 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500305 0.001887 0.000054 0.002350 14 C 0.001887 5.185862 0.396277 0.399826 15 H 0.000054 0.396277 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.191791 2 H 0.217192 3 C -0.415687 4 H 0.208624 5 H 0.202393 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191791 10 H 0.217192 11 C -0.457339 12 H 0.222574 13 H 0.214034 14 C -0.415687 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 6 C -0.020731 9 C 0.025401 11 C -0.020731 14 C -0.004670 APT charges: 1 1 C -0.480148 2 H 0.423355 3 C -0.903148 4 H 0.595984 5 H 0.394908 6 C -0.914512 7 H 0.501431 8 H 0.382131 9 C -0.480148 10 H 0.423355 11 C -0.914512 12 H 0.501431 13 H 0.382131 14 C -0.903148 15 H 0.595984 16 H 0.394908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056793 3 C 0.087744 6 C -0.030950 9 C -0.056793 11 C -0.030950 14 C 0.087744 Electronic spatial extent (au): = 723.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3576 Y= -0.0625 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2951 YY= -41.4999 ZZ= -36.6679 XY= 0.5777 XZ= 0.2541 YZ= -1.4539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5259 YY= -2.6789 ZZ= 2.1530 XY= 0.5777 XZ= 0.2541 YZ= -1.4539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0748 YYY= 3.7310 ZZZ= 0.0000 XYY= 6.6701 XXY= -2.5523 XXZ= -0.5164 XZZ= 1.3761 YZZ= 0.2405 YYZ= 0.5164 XYZ= 1.4324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.7610 YYYY= -629.7398 ZZZZ= -127.7594 XXXY= 23.0931 XXXZ= 7.8611 YYYX= 42.3339 YYYZ= -80.3584 ZZZX= 11.2137 ZZZY= -64.1689 XXYY= -133.9381 XXZZ= -66.0171 YYZZ= -119.8573 XXYZ= -15.7373 YYXZ= 8.9318 ZZXY= 9.7046 N-N= 2.192356405579D+02 E-N=-9.767325734937D+02 KE= 2.312753301030D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.233 1.843 42.010 1.465 -8.383 46.936 This type of calculation cannot be archived. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 5 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 25 19:19:55 2015.