Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd o ption 100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,recalc=1,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97767 1.2059 -0.25667 H 0.82288 1.27778 -1.31725 H 1.30165 2.1254 0.19865 C 1.41275 -0.00041 0.27773 C 0.97711 -1.20634 -0.25692 H 1.80478 -0.00059 1.27961 H 0.82265 -1.27789 -1.31757 H 1.30036 -2.12614 0.1983 C -0.97777 -1.20583 0.25691 H -0.82339 -1.27742 1.31758 H -1.3015 -2.12547 -0.19828 C -1.41271 0.00033 -0.27777 C -0.97697 1.20635 0.25669 H -1.80473 0.00038 -1.27964 H -0.82269 1.27798 1.31735 H -1.30051 2.12602 -0.19859 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 = 100 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 0.977668 1.205903 -0.256667 2 1 0 0.822880 1.277780 -1.317246 3 1 0 1.301651 2.125397 0.198653 4 6 0 1.412752 -0.000408 0.277726 5 6 0 0.977108 -1.206344 -0.256917 6 1 0 1.804775 -0.000594 1.279607 7 1 0 0.822654 -1.277890 -1.317569 8 1 0 1.300357 -2.126142 0.198295 9 6 0 -0.977765 -1.205834 0.256914 10 1 0 -0.823386 -1.277424 1.317577 11 1 0 -1.301498 -2.125470 -0.198275 12 6 0 -1.412708 0.000327 -0.277769 13 6 0 -0.976972 1.206351 0.256686 14 1 0 -1.804734 0.000377 -1.279644 15 1 0 -0.822689 1.277978 1.317348 16 1 0 -1.300506 2.126016 -0.198587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075988 1.801562 0.000000 4 C 1.389266 2.127357 2.130174 0.000000 5 C 2.412247 2.705357 3.378368 1.389212 0.000000 6 H 2.121292 3.056469 2.437505 1.075847 2.121267 7 H 2.705323 2.555670 3.756425 2.127238 1.074224 8 H 3.378408 3.756532 4.251539 2.130185 1.075982 9 C 3.147056 3.447991 4.036859 2.677323 2.021275 10 H 3.448036 4.022630 4.164969 2.777116 2.392877 11 H 4.036837 4.164996 5.000381 3.479888 2.457697 12 C 2.677267 2.776734 3.480035 2.879548 2.677258 13 C 2.020928 2.392035 2.457669 2.677217 3.146953 14 H 3.200240 2.921905 4.043600 3.574579 3.200124 15 H 2.392489 3.106281 2.546059 2.777099 3.448106 16 H 2.457653 2.545520 2.632303 3.479989 4.036775 6 7 8 9 10 6 H 0.000000 7 H 3.056365 0.000000 8 H 2.437545 1.801548 0.000000 9 C 3.200161 2.392843 2.457691 0.000000 10 H 2.922151 3.106999 2.546252 1.074227 0.000000 11 H 4.043286 2.546219 2.631904 1.075979 1.801549 12 C 3.574579 2.777025 3.479832 1.389203 2.127223 13 C 3.200187 3.447954 4.036725 2.412185 2.705220 14 H 4.424740 2.922084 4.043263 2.121281 3.056367 15 H 2.922283 4.022736 4.165049 2.705160 2.555402 16 H 4.043550 4.164914 5.000285 3.378294 3.756301 11 12 13 14 15 11 H 0.000000 12 C 2.130188 0.000000 13 C 3.378363 1.389245 0.000000 14 H 2.437587 1.075843 2.121290 0.000000 15 H 3.756305 2.127184 1.074215 3.056312 0.000000 16 H 4.251486 2.130120 1.075979 2.437472 1.801537 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): 4.5910580 4.0319467 2.4711351 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 231.7454470598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322348 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03229 -0.95515 -0.87205 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63085 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50795 -0.50748 -0.50300 Alpha occ. eigenvalues -- -0.47904 -0.33695 -0.28115 Alpha virt. eigenvalues -- 0.14423 0.20658 0.28004 0.28800 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33093 0.34103 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38827 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57358 0.88005 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93597 0.97947 0.98268 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07492 1.09161 1.12138 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26115 1.28955 1.29581 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40628 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48873 1.61266 1.62741 1.67683 Alpha virt. eigenvalues -- 1.77716 1.95803 2.00035 2.28235 2.30782 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372872 0.397086 0.387656 0.438386 -0.112858 -0.042360 2 H 0.397086 0.474356 -0.024065 -0.049728 0.000559 0.002273 3 H 0.387656 -0.024065 0.471757 -0.044490 0.003385 -0.002376 4 C 0.438386 -0.049728 -0.044490 5.303596 0.438520 0.407683 5 C -0.112858 0.000559 0.003385 0.438520 5.372797 -0.042355 6 H -0.042360 0.002273 -0.002376 0.407683 -0.042355 0.468675 7 H 0.000553 0.001855 -0.000042 -0.049751 0.397096 0.002273 8 H 0.003385 -0.000042 -0.000062 -0.044489 0.387649 -0.002377 9 C -0.018448 0.000461 0.000187 -0.055690 0.093260 0.000216 10 H 0.000460 -0.000005 -0.000011 -0.006379 -0.020949 0.000396 11 H 0.000187 -0.000011 0.000000 0.001080 -0.010529 -0.000016 12 C -0.055719 -0.006383 0.001081 -0.052542 -0.055704 0.000010 13 C 0.093431 -0.021005 -0.010537 -0.055723 -0.018455 0.000215 14 H 0.000215 0.000397 -0.000016 0.000009 0.000215 0.000004 15 H -0.020979 0.000959 -0.000562 -0.006379 0.000461 0.000397 16 H -0.010543 -0.000563 -0.000290 0.001081 0.000187 -0.000016 7 8 9 10 11 12 1 C 0.000553 0.003385 -0.018448 0.000460 0.000187 -0.055719 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006383 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001081 4 C -0.049751 -0.044489 -0.055690 -0.006379 0.001080 -0.052542 5 C 0.397096 0.387649 0.093260 -0.020949 -0.010529 -0.055704 6 H 0.002273 -0.002377 0.000216 0.000396 -0.000016 0.000010 7 H 0.474354 -0.024073 -0.020949 0.000956 -0.000560 -0.006380 8 H -0.024073 0.471756 -0.010527 -0.000560 -0.000291 0.001080 9 C -0.020949 -0.010527 5.372786 0.397096 0.387649 0.438523 10 H 0.000956 -0.000560 0.397096 0.474357 -0.024073 -0.049754 11 H -0.000560 -0.000291 0.387649 -0.024073 0.471755 -0.044487 12 C -0.006380 0.001080 0.438523 -0.049754 -0.044487 5.303659 13 C 0.000460 0.000187 -0.112884 0.000553 0.003386 0.438371 14 H 0.000396 -0.000016 -0.042353 0.002273 -0.002376 0.407683 15 H -0.000005 -0.000011 0.000555 0.001856 -0.000042 -0.049756 16 H -0.000011 0.000000 0.003387 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.093431 0.000215 -0.020979 -0.010543 2 H -0.021005 0.000397 0.000959 -0.000563 3 H -0.010537 -0.000016 -0.000562 -0.000290 4 C -0.055723 0.000009 -0.006379 0.001081 5 C -0.018455 0.000215 0.000461 0.000187 6 H 0.000215 0.000004 0.000397 -0.000016 7 H 0.000460 0.000396 -0.000005 -0.000011 8 H 0.000187 -0.000016 -0.000011 0.000000 9 C -0.112884 -0.042353 0.000555 0.003387 10 H 0.000553 0.002273 0.001856 -0.000042 11 H 0.003386 -0.002376 -0.000042 -0.000062 12 C 0.438371 0.407683 -0.049756 -0.044494 13 C 5.372950 -0.042359 0.397090 0.387658 14 H -0.042359 0.468677 0.002274 -0.002377 15 H 0.397090 0.002274 0.474379 -0.024068 16 H 0.387658 -0.002377 -0.024068 0.471780 Mulliken charges: 1 1 C -0.433325 2 H 0.223856 3 H 0.218384 4 C -0.225185 5 C -0.433281 6 H 0.207358 7 H 0.223827 8 H 0.218391 9 C -0.433270 10 H 0.223823 11 H 0.218391 12 C -0.225188 13 C -0.433338 14 H 0.207352 15 H 0.223831 16 H 0.218373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 4 C -0.017827 5 C 0.008937 9 C 0.008945 12 C -0.017836 13 C 0.008866 APT charges: 1 1 C -0.980130 2 H 0.401318 3 H 0.531938 4 C -0.373913 5 C -0.980154 6 H 0.467586 7 H 0.401451 8 H 0.531901 9 C -0.980150 10 H 0.401450 11 H 0.531906 12 C -0.373857 13 C -0.980262 14 H 0.467608 15 H 0.401393 16 H 0.531916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046874 4 C 0.093673 5 C -0.046802 9 C -0.046794 12 C 0.093751 13 C -0.046954 Electronic spatial extent (au): = 569.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6434 ZZ= -36.8758 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4079 YY= 3.3202 ZZ= 2.0877 XY= 0.0023 XZ= 2.0269 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= 0.0008 XXZ= 0.0016 XZZ= -0.0013 YZZ= -0.0006 YYZ= -0.0004 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7883 YYYY= -308.1888 ZZZZ= -86.4979 XXXY= 0.0159 XXXZ= 13.2524 YYYX= 0.0059 YYYZ= -0.0039 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.4993 XXZZ= -73.4852 YYZZ= -68.8230 XXYZ= -0.0002 YYXZ= 4.0276 ZZXY= -0.0007 N-N= 2.317454470598D+02 E-N=-1.001831650148D+03 KE= 2.312264070999D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.863 0.002 69.205 7.395 -0.003 45.874 Calling FoFJK, ICntrl= 100147 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 -0.000102484 0.000017441 0.000011935 2 1 0.000051015 0.000001164 -0.000012638 3 1 -0.000008474 0.000003982 -0.000008311 4 6 -0.000041526 -0.000019292 -0.000029855 5 6 -0.000013094 0.000000991 0.000034279 6 1 -0.000006752 0.000000913 0.000000383 7 1 -0.000014795 -0.000008655 -0.000000413 8 1 0.000005740 -0.000002250 -0.000003748 9 6 0.000015139 -0.000002284 -0.000033976 10 1 0.000017626 -0.000009081 -0.000001062 11 1 -0.000005697 -0.000003876 0.000002558 12 6 0.000032026 -0.000032507 0.000014936 13 6 0.000049416 0.000026828 0.000012837 14 1 0.000013360 -0.000003827 -0.000007348 15 1 -0.000003722 0.000016786 0.000016283 16 1 0.000012220 0.000013667 0.000004139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102484 RMS 0.000023817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000435 1.202414 -0.259882 2 1 0 0.812324 1.275394 -1.314418 3 1 0 1.301566 2.126508 0.200833 4 6 0 1.412749 0.006534 0.277728 5 6 0 0.954329 -1.209821 -0.253692 6 1 0 1.804785 0.002285 1.279603 7 1 0 0.833181 -1.280290 -1.320373 8 1 0 1.300443 -2.125029 0.196131 9 6 0 -0.955000 -1.209323 0.253694 10 1 0 -0.833929 -1.279818 1.320385 11 1 0 -1.301591 -2.124358 -0.196108 12 6 0 -1.412715 0.007268 -0.277767 13 6 0 -0.999753 1.202872 0.259903 14 1 0 -1.804745 0.003256 -1.279641 15 1 0 -0.812147 1.275584 1.314538 16 1 0 -1.300427 2.127131 -0.200758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073666 0.000000 3 H 1.075587 1.805474 0.000000 4 C 1.374465 2.122603 2.124279 0.000000 5 C 2.412683 2.705845 3.385005 1.404307 0.000000 6 H 2.111233 3.055279 2.435015 1.075855 2.131542 7 H 2.704890 2.555776 3.760282 2.132075 1.075849 8 H 3.371918 3.752719 4.251540 2.136079 1.076913 9 C 3.147056 3.428736 4.027736 2.661790 1.975596 10 H 3.467507 4.022617 4.173343 2.790950 2.383377 11 H 4.046085 4.156630 5.000385 3.483227 2.434927 12 C 2.692951 2.762895 3.476716 2.879553 2.661726 13 C 2.066622 2.401535 2.480455 2.692900 3.146952 14 H 3.216663 2.910085 4.043410 3.574588 3.183805 15 H 2.402000 3.090359 2.536177 2.763264 3.428852 16 H 2.480436 2.535628 2.632801 3.476665 4.027651 6 7 8 9 10 6 H 0.000000 7 H 3.057595 0.000000 8 H 2.440029 1.797694 0.000000 9 C 3.183850 2.383342 2.434924 0.000000 10 H 2.933984 3.122957 2.556144 1.075852 0.000000 11 H 4.043502 2.556106 2.631432 1.076910 1.797695 12 C 3.574596 2.790857 3.483174 1.404297 2.132059 13 C 3.216618 3.467422 4.045973 2.412619 2.704786 14 H 4.424753 2.933906 4.043475 2.131556 3.057597 15 H 2.910472 4.022730 4.156687 2.705654 2.555502 16 H 4.043363 4.173288 5.000291 3.384933 3.760159 11 12 13 14 15 11 H 0.000000 12 C 2.136082 0.000000 13 C 3.371871 1.374444 0.000000 14 H 2.440071 1.075850 2.111229 0.000000 15 H 3.752495 2.122438 1.073656 3.055133 0.000000 16 H 4.251491 2.124231 1.075578 2.434988 1.805456 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): 4.5909731 4.0311134 2.4708043 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 231.7442438419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= -0.000011 0.000014 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620540384 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 9.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.81D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.61D-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= 100147 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 0.012449777 -0.001213452 -0.002179794 2 1 -0.000442093 -0.000158338 0.000486212 3 1 0.000051274 -0.000086061 0.000002955 4 6 0.000021177 0.003539109 0.000322701 5 6 -0.012700501 -0.002335283 0.001580785 6 1 0.000043944 0.000134212 -0.000014764 7 1 0.000385297 -0.000076225 0.000251881 8 1 0.000001628 0.000191063 -0.000169500 9 6 0.012701062 -0.002345298 -0.001579934 10 1 -0.000382572 -0.000076466 -0.000253397 11 1 -0.000001385 0.000189352 0.000168234 12 6 -0.000029449 0.003525191 -0.000337857 13 6 -0.012503711 -0.001198098 0.002203664 14 1 -0.000036787 0.000129574 0.000007569 15 1 0.000489492 -0.000143034 -0.000481837 16 1 -0.000047151 -0.000076247 -0.000006919 ------------------------------------------------------------------- Cartesian Forces: Max 0.012701062 RMS 0.003789143 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 = 0.000006076 at pt 1 Maximum DWI gradient std dev = 0.024228426 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023104 1.199756 -0.263256 2 1 0 0.801466 1.272766 -1.310378 3 1 0 1.303883 2.127423 0.201913 4 6 0 1.412642 0.013044 0.278143 5 6 0 0.931299 -1.213704 -0.250287 6 1 0 1.806201 0.004947 1.279364 7 1 0 0.840979 -1.282389 -1.321323 8 1 0 1.300912 -2.123672 0.193539 9 6 0 -0.931962 -1.213224 0.250284 10 1 0 -0.841704 -1.281929 1.321323 11 1 0 -1.302034 -2.123008 -0.193535 12 6 0 -1.412617 0.013774 -0.278179 13 6 0 -1.022468 1.200252 0.263288 14 1 0 -1.806106 0.005904 -1.279428 15 1 0 -0.800851 1.273078 1.310442 16 1 0 -1.302727 2.128097 -0.201837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072809 0.000000 3 H 1.075074 1.808282 0.000000 4 C 1.361300 2.117507 2.118547 0.000000 5 C 2.415240 2.706137 3.392113 1.419803 0.000000 6 H 2.102495 3.053461 2.432721 1.075824 2.142521 7 H 2.704389 2.555484 3.763157 2.136174 1.077030 8 H 3.366157 3.747933 4.251105 2.141307 1.077793 9 C 3.147773 3.408897 4.020107 2.646068 1.929329 10 H 3.485277 4.018995 4.180945 2.801296 2.370264 11 H 4.056092 4.147689 5.001334 3.486354 2.412018 12 C 2.709154 2.748210 3.475252 2.879511 2.646020 13 C 2.112252 2.410066 2.505059 2.709141 3.147720 14 H 3.234550 2.899194 4.045645 3.575810 3.168589 15 H 2.410127 3.071826 2.527577 2.748251 3.408857 16 H 2.505011 2.527466 2.637694 3.475207 4.020056 6 7 8 9 10 6 H 0.000000 7 H 3.058179 0.000000 8 H 2.442407 1.792792 0.000000 9 C 3.168671 2.370242 2.412024 0.000000 10 H 2.944352 3.132890 2.563441 1.077030 0.000000 11 H 4.044595 2.563405 2.631569 1.077792 1.792795 12 C 3.575864 2.801229 3.486320 1.419797 2.136163 13 C 3.234583 3.485245 4.056036 2.415206 2.704317 14 H 4.426757 2.944234 4.044538 2.142526 3.058184 15 H 2.899284 4.018981 4.147625 2.706072 2.555357 16 H 4.045634 4.180926 5.001279 3.392094 3.763088 11 12 13 14 15 11 H 0.000000 12 C 2.141314 0.000000 13 C 3.366140 1.361298 0.000000 14 H 2.442441 1.075823 2.102505 0.000000 15 H 3.747870 2.117504 1.072823 3.053473 0.000000 16 H 4.251112 2.118553 1.075074 2.432754 1.808293 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): 4.5884755 4.0293553 2.4691414 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 231.7322965822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000011 0.000011 -0.000002 Rot= 1.000000 0.000001 -0.000042 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623954882 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 9.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 5.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.64D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.022627788 -0.001869988 -0.003924130 2 1 -0.000828121 -0.000251979 0.000661993 3 1 0.000347751 -0.000020253 -0.000002896 4 6 -0.000013471 0.005622884 0.000688896 5 6 -0.022901088 -0.003814451 0.003352670 6 1 0.000157723 0.000213454 -0.000033916 7 1 0.000529070 -0.000137074 0.000222731 8 1 -0.000089822 0.000253456 -0.000246775 9 6 0.022903830 -0.003826708 -0.003354767 10 1 -0.000528669 -0.000137429 -0.000222866 11 1 0.000090223 0.000253292 0.000246095 12 6 0.000013738 0.005625388 -0.000683790 13 6 -0.022630352 -0.001852071 0.003931602 14 1 -0.000158528 0.000213680 0.000034450 15 1 0.000828196 -0.000252091 -0.000671992 16 1 -0.000348268 -0.000020109 0.000002697 ------------------------------------------------------------------- Cartesian Forces: Max 0.022903830 RMS 0.006816965 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 = 0.000017041 at pt 18 Maximum DWI gradient std dev = 0.017291740 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62853 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046013 1.197823 -0.266943 2 1 0 0.791218 1.270187 -1.305813 3 1 0 1.309696 2.128252 0.201821 4 6 0 1.412559 0.018625 0.278826 5 6 0 0.908187 -1.217376 -0.246627 6 1 0 1.808628 0.007106 1.278971 7 1 0 0.846258 -1.284081 -1.321034 8 1 0 1.299747 -2.122133 0.191227 9 6 0 -0.908848 -1.216908 0.246621 10 1 0 -0.846978 -1.283623 1.321032 11 1 0 -1.300867 -2.121468 -0.191229 12 6 0 -1.412533 0.019356 -0.278858 13 6 0 -1.045380 1.198334 0.266975 14 1 0 -1.808543 0.008067 -1.279028 15 1 0 -0.790593 1.270503 1.305862 16 1 0 -1.308545 2.128929 -0.201750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072105 0.000000 3 H 1.074693 1.810540 0.000000 4 C 1.350084 2.112713 2.113536 0.000000 5 C 2.419214 2.706202 3.399344 1.434639 0.000000 6 H 2.095051 3.051492 2.430729 1.075775 2.153508 7 H 2.703860 2.554906 3.765352 2.139461 1.078256 8 H 3.361013 3.742669 4.250410 2.145517 1.078713 9 C 3.148993 3.389088 4.014230 2.629925 1.882793 10 H 3.501807 4.013222 4.188648 2.808478 2.354261 11 H 4.065866 4.137927 5.002963 3.487639 2.387545 12 C 2.726421 2.734179 3.476927 2.879610 2.629883 13 C 2.158471 2.419074 2.532859 2.726412 3.148947 14 H 3.253971 2.890056 4.051113 3.578061 3.154074 15 H 2.419115 3.053354 2.523064 2.734206 3.389044 16 H 2.532815 2.522974 2.649162 3.476887 4.014184 6 7 8 9 10 6 H 0.000000 7 H 3.058324 0.000000 8 H 2.444546 1.787434 0.000000 9 C 3.154145 2.354242 2.387550 0.000000 10 H 2.952964 3.138083 2.566707 1.078256 0.000000 11 H 4.044907 2.566675 2.628587 1.078712 1.787437 12 C 3.578108 2.808419 3.487610 1.434635 2.139452 13 C 3.254001 3.501779 4.065817 2.419184 2.703796 14 H 4.430269 2.952860 4.044858 2.153513 3.058329 15 H 2.890129 4.013199 4.137863 2.706139 2.554794 16 H 4.051103 4.188629 5.002914 3.399326 3.765291 11 12 13 14 15 11 H 0.000000 12 C 2.145525 0.000000 13 C 3.360998 1.350082 0.000000 14 H 2.444577 1.075775 2.095060 0.000000 15 H 3.742609 2.112703 1.072106 3.051495 0.000000 16 H 4.250416 2.113540 1.074693 2.430757 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): 4.5850965 4.0254706 2.4663073 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 231.7109696316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628943022 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 3.89D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.029192649 -0.001586813 -0.005325779 2 1 -0.000919540 -0.000289471 0.000775901 3 1 0.000877065 0.000031618 -0.000122795 4 6 -0.000116413 0.006008985 0.001165969 5 6 -0.029387766 -0.004490293 0.004768099 6 1 0.000310405 0.000202813 -0.000058454 7 1 0.000355820 -0.000152634 0.000300950 8 1 -0.000289017 0.000272504 -0.000259861 9 6 0.029389510 -0.004505568 -0.004770112 10 1 -0.000355308 -0.000152984 -0.000301182 11 1 0.000289405 0.000272544 0.000259356 12 6 0.000116728 0.006010459 -0.001161268 13 6 -0.029195527 -0.001567509 0.005324100 14 1 -0.000311101 0.000203181 0.000059044 15 1 0.000920424 -0.000289131 -0.000776445 16 1 -0.000877334 0.000032299 0.000122478 ------------------------------------------------------------------- Cartesian Forces: Max 0.029389510 RMS 0.008732636 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 = 0.000017504 at pt 28 Maximum DWI gradient std dev = 0.010885777 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069114 1.196657 -0.270984 2 1 0 0.782753 1.267904 -1.301084 3 1 0 1.320061 2.129057 0.200236 4 6 0 1.412394 0.023100 0.279767 5 6 0 0.885095 -1.220699 -0.242648 6 1 0 1.812052 0.008497 1.278390 7 1 0 0.848298 -1.285422 -1.319496 8 1 0 1.296479 -2.120577 0.189347 9 6 0 -0.885754 -1.220243 0.242641 10 1 0 -0.849013 -1.284967 1.319490 11 1 0 -1.297596 -2.119911 -0.189353 12 6 0 -1.412367 0.023833 -0.279795 13 6 0 -1.068482 1.197183 0.271015 14 1 0 -1.811973 0.009461 -1.278442 15 1 0 -0.782122 1.268222 1.301130 16 1 0 -1.318911 2.129741 -0.200168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071533 0.000000 3 H 1.074427 1.812249 0.000000 4 C 1.341045 2.108334 2.109480 0.000000 5 C 2.424515 2.706271 3.406789 1.448447 0.000000 6 H 2.089077 3.049467 2.429249 1.075727 2.164192 7 H 2.703488 2.554233 3.767069 2.141979 1.079419 8 H 3.356730 3.737259 4.249713 2.148712 1.079647 9 C 3.150670 3.370145 4.010640 2.613191 1.836141 10 H 3.516714 4.005899 4.196806 2.811766 2.334853 11 H 4.075243 4.128085 5.005761 3.486634 2.361263 12 C 2.744693 2.722003 3.482608 2.879650 2.613153 13 C 2.205239 2.429726 2.564866 2.744684 3.150629 14 H 3.274915 2.883886 4.060642 3.581165 3.140118 15 H 2.429761 3.036503 2.524317 2.722024 3.370103 16 H 2.564824 2.524237 2.669175 3.482571 4.010598 6 7 8 9 10 6 H 0.000000 7 H 3.058113 0.000000 8 H 2.446382 1.781841 0.000000 9 C 3.140181 2.334835 2.361267 0.000000 10 H 2.959054 3.137692 2.564878 1.079418 0.000000 11 H 4.044045 2.564850 2.621572 1.079646 1.781844 12 C 3.581208 2.811713 3.486608 1.448442 2.141971 13 C 3.274944 3.516688 4.075198 2.424488 2.703431 14 H 4.435194 2.958961 4.044001 2.164197 3.058119 15 H 2.883950 4.005876 4.128026 2.706215 2.554132 16 H 4.060633 4.196788 5.005715 3.406772 3.767014 11 12 13 14 15 11 H 0.000000 12 C 2.148719 0.000000 13 C 3.356717 1.341044 0.000000 14 H 2.446411 1.075727 2.089086 0.000000 15 H 3.737205 2.108325 1.071534 3.049470 0.000000 16 H 4.249720 2.109484 1.074426 2.429274 1.812250 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): 4.5808705 4.0194189 2.4623337 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 231.6789404380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634807005 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 7.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 4.07D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 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= 100147 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 0.032399713 -0.000859746 -0.006261107 2 1 -0.000773284 -0.000256399 0.000795624 3 1 0.001559235 0.000066622 -0.000307618 4 6 -0.000290992 0.005142350 0.001592816 5 6 -0.032059057 -0.004343022 0.005689100 6 1 0.000458973 0.000112413 -0.000086971 7 1 0.000003457 -0.000127648 0.000400225 8 1 -0.000572850 0.000262453 -0.000217797 9 6 0.032060470 -0.004359529 -0.005691014 10 1 -0.000002904 -0.000128111 -0.000400443 11 1 0.000573139 0.000262336 0.000217387 12 6 0.000291047 0.005143496 -0.001588607 13 6 -0.032401491 -0.000839527 0.006259604 14 1 -0.000459709 0.000112829 0.000087519 15 1 0.000773602 -0.000256081 -0.000795961 16 1 -0.001559350 0.000067564 0.000307243 ------------------------------------------------------------------- Cartesian Forces: Max 0.032401491 RMS 0.009579920 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007883887 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25693 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092462 1.196147 -0.275362 2 1 0 0.776666 1.266195 -1.296451 3 1 0 1.335901 2.129791 0.196966 4 6 0 1.412105 0.026451 0.280929 5 6 0 0.862351 -1.223534 -0.238415 6 1 0 1.816461 0.008869 1.277575 7 1 0 0.847031 -1.286352 -1.316928 8 1 0 1.290864 -2.119132 0.187990 9 6 0 -0.863010 -1.223090 0.238406 10 1 0 -0.847742 -1.285902 1.316921 11 1 0 -1.291979 -2.118468 -0.187999 12 6 0 -1.412079 0.027184 -0.280954 13 6 0 -1.091832 1.196688 0.275391 14 1 0 -1.816389 0.009838 -1.277623 15 1 0 -0.776033 1.266516 1.296495 16 1 0 -1.334752 2.130484 -0.196901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.074266 1.813514 0.000000 4 C 1.334099 2.104489 2.106395 0.000000 5 C 2.430880 2.706573 3.414469 1.460962 0.000000 6 H 2.084567 3.047565 2.428367 1.075694 2.174252 7 H 2.703312 2.553599 3.768408 2.143806 1.080450 8 H 3.353376 3.732077 4.249171 2.151014 1.080527 9 C 3.152862 3.352740 4.009830 2.596018 1.790036 10 H 3.529918 3.997701 4.205895 2.811131 2.312439 11 H 4.084099 4.118726 5.010155 3.483194 2.333364 12 C 2.763916 2.712377 3.492958 2.879536 2.595985 13 C 2.252658 2.442704 2.602061 2.763908 3.152825 14 H 3.297465 2.881445 4.074991 3.585043 3.126789 15 H 2.442736 3.022291 2.532682 2.712395 3.352701 16 H 2.602020 2.532606 2.699540 3.492922 4.009791 6 7 8 9 10 6 H 0.000000 7 H 3.057587 0.000000 8 H 2.447823 1.776313 0.000000 9 C 3.126845 2.312424 2.333367 0.000000 10 H 2.962424 3.131998 2.557810 1.080450 0.000000 11 H 4.041766 2.557784 2.610066 1.080527 1.776316 12 C 3.585083 2.811085 3.483171 1.460958 2.143799 13 C 3.297492 3.529895 4.084059 2.430854 2.703260 14 H 4.441468 2.962340 4.041726 2.174256 3.057593 15 H 2.881504 3.997681 4.118672 2.706521 2.553507 16 H 4.074982 4.205878 5.010113 3.414454 3.768359 11 12 13 14 15 11 H 0.000000 12 C 2.151020 0.000000 13 C 3.353363 1.334098 0.000000 14 H 2.447850 1.075694 2.084574 0.000000 15 H 3.732029 2.104482 1.071101 3.047567 0.000000 16 H 4.249177 2.106399 1.074265 2.428390 1.813515 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): 4.5762686 4.0104945 2.4571527 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 231.6341464120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640958723 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 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= 100147 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 0.033082080 -0.000162634 -0.006693305 2 1 -0.000471703 -0.000165212 0.000741541 3 1 0.002269760 0.000071104 -0.000508102 4 6 -0.000494210 0.003726129 0.001854428 5 6 -0.031472354 -0.003593885 0.006017924 6 1 0.000577778 -0.000024997 -0.000119505 7 1 -0.000370537 -0.000078252 0.000466930 8 1 -0.000842943 0.000224744 -0.000149659 9 6 0.031473755 -0.003610046 -0.006019745 10 1 0.000371095 -0.000078844 -0.000467119 11 1 0.000843176 0.000224469 0.000149329 12 6 0.000493756 0.003726969 -0.001850672 13 6 -0.033083198 -0.000142559 0.006691989 14 1 -0.000578508 -0.000024546 0.000119990 15 1 0.000471870 -0.000164816 -0.000741734 16 1 -0.002269818 0.000072375 0.000507711 ------------------------------------------------------------------- Cartesian Forces: Max 0.033083198 RMS 0.009583628 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= -0.0033415652 Current lowest Hessian eigenvalue = 0.0004233533 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011638 at pt 45 Maximum DWI gradient std dev = 0.006452081 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57109 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116207 1.196100 -0.280027 2 1 0 0.773420 1.265334 -1.292108 3 1 0 1.357971 2.130288 0.191923 4 6 0 1.411685 0.028760 0.282252 5 6 0 0.840437 -1.225765 -0.234075 6 1 0 1.821836 0.008027 1.276455 7 1 0 0.842823 -1.286799 -1.313662 8 1 0 1.283088 -2.117883 0.187130 9 6 0 -0.841094 -1.225332 0.234066 10 1 0 -0.843529 -1.286354 1.313653 11 1 0 -1.284201 -2.117222 -0.187142 12 6 0 -1.411659 0.029494 -0.282275 13 6 0 -1.115578 1.196655 0.280055 14 1 0 -1.821770 0.009000 -1.276499 15 1 0 -0.772786 1.265658 1.292152 16 1 0 -1.356822 2.130993 -0.191861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070796 0.000000 3 H 1.074194 1.814440 0.000000 4 C 1.328965 2.101215 2.104154 0.000000 5 C 2.437948 2.707305 3.422340 1.471990 0.000000 6 H 2.081361 3.045901 2.428039 1.075683 2.183367 7 H 2.703318 2.553167 3.769436 2.145051 1.081313 8 H 3.350906 3.727474 4.248834 2.152595 1.081308 9 C 3.155733 3.337556 4.012213 2.578776 1.745481 10 H 3.541604 3.989439 4.216435 2.807010 2.287985 11 H 4.092516 4.110528 5.016583 3.477553 2.304557 12 C 2.784076 2.705852 3.508425 2.879229 2.578747 13 C 2.300990 2.458603 2.645351 2.784069 3.155700 14 H 3.321728 2.883337 4.094738 3.589614 3.114263 15 H 2.458633 3.011503 2.549159 2.705869 3.337521 16 H 2.645311 2.549086 2.741786 3.508390 4.012176 6 7 8 9 10 6 H 0.000000 7 H 3.056755 0.000000 8 H 2.448750 1.771133 0.000000 9 C 3.114313 2.287972 2.304561 0.000000 10 H 2.963271 3.121949 2.546172 1.081313 0.000000 11 H 4.038102 2.546151 2.594427 1.081308 1.771135 12 C 3.589650 2.806969 3.477532 1.471985 2.145044 13 C 3.321753 3.541583 4.092480 2.437925 2.703270 14 H 4.448982 2.963196 4.038066 2.183370 3.056760 15 H 2.883391 3.989423 4.110479 2.707258 2.553083 16 H 4.094729 4.216417 5.016543 3.422325 3.769390 11 12 13 14 15 11 H 0.000000 12 C 2.152600 0.000000 13 C 3.350893 1.328963 0.000000 14 H 2.448775 1.075683 2.081368 0.000000 15 H 3.727430 2.101209 1.070797 3.045903 0.000000 16 H 4.248838 2.104157 1.074194 2.428059 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): 4.5719425 3.9975265 2.4505764 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 231.5719380325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646967818 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.032110493 0.000245105 -0.006659932 2 1 -0.000107947 -0.000040104 0.000640560 3 1 0.002893984 0.000032246 -0.000681873 4 6 -0.000631665 0.002300472 0.001911877 5 6 -0.028350848 -0.002526694 0.005722543 6 1 0.000654663 -0.000173174 -0.000153944 7 1 -0.000643108 -0.000016179 0.000473292 8 1 -0.001008450 0.000174952 -0.000087771 9 6 0.028352416 -0.002541239 -0.005724243 10 1 0.000643647 -0.000016854 -0.000473453 11 1 0.001008642 0.000174566 0.000087503 12 6 0.000630744 0.002301066 -0.001908550 13 6 -0.032111221 0.000264315 0.006658828 14 1 -0.000655380 -0.000172709 0.000154368 15 1 0.000108085 -0.000039596 -0.000640697 16 1 -0.002894056 0.000033827 0.000681494 ------------------------------------------------------------------- Cartesian Forces: Max 0.032111221 RMS 0.008989102 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 = 0.000008726 at pt 33 Maximum DWI gradient std dev = 0.005512811 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88523 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140607 1.196288 -0.284922 2 1 0 0.773380 1.265560 -1.288190 3 1 0 1.386863 2.130260 0.185123 4 6 0 1.411192 0.030169 0.283666 5 6 0 0.819999 -1.227298 -0.229866 6 1 0 1.828155 0.005843 1.274960 7 1 0 0.836429 -1.286658 -1.310111 8 1 0 1.273781 -2.116841 0.186606 9 6 0 -0.820656 -1.226875 0.229855 10 1 0 -0.837130 -1.286219 1.310100 11 1 0 -1.274894 -2.116183 -0.186620 12 6 0 -1.411167 0.030904 -0.283686 13 6 0 -1.139978 1.196858 0.284949 14 1 0 -1.828096 0.006820 -1.275000 15 1 0 -0.772744 1.265889 1.288233 16 1 0 -1.385715 2.130981 -0.185065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070608 0.000000 3 H 1.074192 1.815137 0.000000 4 C 1.325270 2.098506 2.102542 0.000000 5 C 2.445320 2.708610 3.430269 1.481367 0.000000 6 H 2.079209 3.044532 2.428092 1.075692 2.191236 7 H 2.703434 2.553090 3.770150 2.145812 1.082000 8 H 3.349164 3.723716 4.248606 2.153591 1.081967 9 C 3.159631 3.325304 4.018146 2.562070 1.703846 10 H 3.552236 3.982014 4.228954 2.800250 2.262973 11 H 4.100826 4.104275 5.025478 3.470311 2.276085 12 C 2.805293 2.702897 3.529313 2.878819 2.562044 13 C 2.350706 2.477988 2.695576 2.805286 3.159600 14 H 3.347878 2.890031 4.120306 3.594853 3.102863 15 H 2.478018 3.004739 2.574469 2.702913 3.325273 16 H 2.695538 2.574399 2.797182 3.529279 4.018111 6 7 8 9 10 6 H 0.000000 7 H 3.055596 0.000000 8 H 2.449006 1.766534 0.000000 9 C 3.102908 2.262962 2.276088 0.000000 10 H 2.962162 3.109069 2.531426 1.082000 0.000000 11 H 4.033376 2.531409 2.575858 1.081967 1.766536 12 C 3.594887 2.800215 3.470292 1.481363 2.145807 13 C 3.347902 3.552217 4.100793 2.445298 2.703391 14 H 4.457630 2.962095 4.033345 2.191239 3.055602 15 H 2.890081 3.982000 4.104231 2.708567 2.553014 16 H 4.120297 4.228937 5.025440 3.430255 3.770109 11 12 13 14 15 11 H 0.000000 12 C 2.153596 0.000000 13 C 3.349152 1.325269 0.000000 14 H 2.449029 1.075692 2.079216 0.000000 15 H 3.723676 2.098500 1.070609 3.044534 0.000000 16 H 4.248610 2.102545 1.074191 2.428110 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): 4.5686063 3.9787742 2.4422238 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 231.4809367513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652544948 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 5.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.030156825 0.000324891 -0.006253617 2 1 0.000248487 0.000091946 0.000519243 3 1 0.003347394 -0.000054176 -0.000801613 4 6 -0.000587185 0.001142733 0.001784595 5 6 -0.023446737 -0.001388216 0.004861207 6 1 0.000687739 -0.000302353 -0.000184791 7 1 -0.000755063 0.000051190 0.000417464 8 1 -0.001019198 0.000129921 -0.000054485 9 6 0.023448518 -0.001400247 -0.004862752 10 1 0.000755568 0.000050508 -0.000417599 11 1 0.001019359 0.000129504 0.000054261 12 6 0.000585976 0.001143199 -0.001781684 13 6 -0.030157397 0.000342798 0.006252702 14 1 -0.000688434 -0.000301900 0.000185159 15 1 -0.000248324 0.000092566 -0.000519355 16 1 -0.003347528 -0.000052365 0.000801264 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157397 RMS 0.008019415 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 = 0.000006383 at pt 33 Maximum DWI gradient std dev = 0.005022994 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19932 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165969 1.196492 -0.289981 2 1 0 0.776890 1.267059 -1.284793 3 1 0 1.422921 2.129318 0.176702 4 6 0 1.410798 0.030831 0.285090 5 6 0 0.801871 -1.228063 -0.226102 6 1 0 1.835397 0.002269 1.273049 7 1 0 0.828895 -1.285779 -1.306741 8 1 0 1.263981 -2.115936 0.186127 9 6 0 -0.802526 -1.227650 0.226091 10 1 0 -0.829591 -1.285347 1.306728 11 1 0 -1.265092 -2.115283 -0.186143 12 6 0 -1.410774 0.031566 -0.285108 13 6 0 -1.165341 1.197076 0.290008 14 1 0 -1.835345 0.003251 -1.273085 15 1 0 -0.776252 1.267395 1.284835 16 1 0 -1.421774 2.130058 -0.176647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070520 0.000000 3 H 1.074235 1.815713 0.000000 4 C 1.322654 2.096338 2.101319 0.000000 5 C 2.452573 2.710551 3.438017 1.488934 0.000000 6 H 2.077827 3.043466 2.428260 1.075715 2.197578 7 H 2.703532 2.553462 3.770457 2.146159 1.082516 8 H 3.347905 3.720957 4.248238 2.154056 1.082496 9 C 3.165086 3.316760 4.027938 2.546774 1.666904 10 H 3.562481 3.976373 4.243902 2.792027 2.239313 11 H 4.109586 4.100849 5.037232 3.462406 2.249687 12 C 2.827841 2.704013 3.555792 2.878610 2.546752 13 C 2.402373 2.501431 2.753364 2.827834 3.165059 14 H 3.376123 2.901917 4.151908 3.600850 3.093092 15 H 2.501459 3.002539 2.609067 2.704028 3.316733 16 H 2.753327 2.609000 2.866556 3.555759 4.027906 6 7 8 9 10 6 H 0.000000 7 H 3.054084 0.000000 8 H 2.448410 1.762701 0.000000 9 C 3.093131 2.239305 2.249689 0.000000 10 H 2.959942 3.095286 2.515686 1.082515 0.000000 11 H 4.028189 2.515671 2.556325 1.082495 1.762702 12 C 3.600880 2.791997 3.462390 1.488931 2.146154 13 C 3.376146 3.562464 4.109556 2.452553 2.703492 14 H 4.467343 2.959883 4.028160 2.197581 3.054090 15 H 2.901964 3.976362 4.100810 2.710513 2.553393 16 H 4.151900 4.243886 5.037197 3.438003 3.770421 11 12 13 14 15 11 H 0.000000 12 C 2.154061 0.000000 13 C 3.347894 1.322653 0.000000 14 H 2.448432 1.075714 2.077832 0.000000 15 H 3.720921 2.096333 1.070521 3.043468 0.000000 16 H 4.248242 2.101322 1.074235 2.428277 1.815713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669456 3.9520004 2.4315080 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 231.3403622382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657524171 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 5.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 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= 100147 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 0.027677146 0.000169523 -0.005584334 2 1 0.000555733 0.000206970 0.000396169 3 1 0.003577424 -0.000179718 -0.000855058 4 6 -0.000264084 0.000340145 0.001521698 5 6 -0.017617624 -0.000366440 0.003606701 6 1 0.000681736 -0.000392897 -0.000204658 7 1 -0.000711244 0.000118238 0.000315678 8 1 -0.000878931 0.000099231 -0.000057709 9 6 0.017619566 -0.000375493 -0.003608060 10 1 0.000711704 0.000117622 -0.000315789 11 1 0.000879071 0.000098864 0.000057518 12 6 0.000262799 0.000340648 -0.001519200 13 6 -0.027677719 0.000185891 0.005583584 14 1 -0.000682395 -0.000392477 0.000204978 15 1 -0.000555530 0.000207684 -0.000396272 16 1 -0.003577651 -0.000177791 0.000854753 ------------------------------------------------------------------- Cartesian Forces: Max 0.027677719 RMS 0.006890369 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 = 0.000004354 at pt 33 Maximum DWI gradient std dev = 0.004925063 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51332 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192481 1.196526 -0.295103 2 1 0 0.784268 1.269905 -1.282007 3 1 0 1.465838 2.127044 0.166993 4 6 0 1.410825 0.030899 0.286436 5 6 0 0.786960 -1.228033 -0.223135 6 1 0 1.843496 -0.002617 1.270760 7 1 0 0.821395 -1.283984 -1.304019 8 1 0 1.254973 -2.115057 0.185298 9 6 0 -0.787613 -1.227627 0.223122 10 1 0 -0.822086 -1.283559 1.304006 11 1 0 -1.256083 -2.114407 -0.185317 12 6 0 -1.410802 0.031634 -0.286452 13 6 0 -1.191853 1.197126 0.295129 14 1 0 -1.843451 -0.001631 -1.270793 15 1 0 -0.783628 1.270249 1.282048 16 1 0 -1.464695 2.127807 -0.166941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070515 0.000000 3 H 1.074300 1.816267 0.000000 4 C 1.320813 2.094690 2.100266 0.000000 5 C 2.459290 2.713100 3.445230 1.494583 0.000000 6 H 2.076942 3.042679 2.428246 1.075741 2.202188 7 H 2.703432 2.554254 3.770185 2.146135 1.082879 8 H 3.346830 3.719209 4.247377 2.153983 1.082897 9 C 3.172671 3.312686 4.041659 2.533974 1.636590 10 H 3.573017 3.973414 4.261409 2.783727 2.219070 11 H 4.119441 4.101138 5.052017 3.455038 2.227356 12 C 2.852039 2.709756 3.587675 2.879197 2.533955 13 C 2.456303 2.529370 2.818597 2.852033 3.172648 14 H 3.406528 2.919219 4.189257 3.607815 3.085565 15 H 2.529397 3.005442 2.652837 2.709770 3.312663 16 H 2.818562 2.652772 2.949497 3.587644 4.041629 6 7 8 9 10 6 H 0.000000 7 H 3.052225 0.000000 8 H 2.446832 1.759755 0.000000 9 C 3.085600 2.219063 2.227357 0.000000 10 H 2.957574 3.082665 2.501413 1.082879 0.000000 11 H 4.023333 2.501402 2.538259 1.082897 1.759757 12 C 3.607843 2.783702 3.455024 1.494580 2.146130 13 C 3.406549 3.573003 4.119414 2.459272 2.703397 14 H 4.478065 2.957523 4.023308 2.202190 3.052231 15 H 2.919263 3.973406 4.101104 2.713066 2.554192 16 H 4.189250 4.261393 5.051986 3.445218 3.770153 11 12 13 14 15 11 H 0.000000 12 C 2.153987 0.000000 13 C 3.346820 1.320812 0.000000 14 H 2.446852 1.075741 2.076947 0.000000 15 H 3.719176 2.094685 1.070515 3.042680 0.000000 16 H 4.247380 2.100268 1.074300 2.428260 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): 4.5675256 3.9150745 2.4177957 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 231.1232168985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661858733 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 7.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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= 100147 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 0.024980564 -0.000083597 -0.004763304 2 1 0.000791724 0.000286842 0.000282331 3 1 0.003566635 -0.000321104 -0.000842441 4 6 0.000360254 -0.000128320 0.001183909 5 6 -0.011905443 0.000415281 0.002244872 6 1 0.000646285 -0.000436417 -0.000207362 7 1 -0.000567282 0.000178446 0.000196679 8 1 -0.000645413 0.000083065 -0.000090966 9 6 0.011907437 0.000409143 -0.002246024 10 1 0.000567691 0.000177941 -0.000196770 11 1 0.000645537 0.000082801 0.000090797 12 6 -0.000361439 -0.000127602 -0.001181818 13 6 -0.024981203 -0.000068864 0.004762696 14 1 -0.000646891 -0.000436043 0.000207641 15 1 -0.000791489 0.000287620 -0.000282432 16 1 -0.003566966 -0.000319193 0.000842191 ------------------------------------------------------------------- Cartesian Forces: Max 0.024981203 RMS 0.005813262 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 = 0.000002439 at pt 33 Maximum DWI gradient std dev = 0.005025951 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82719 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220004 1.196270 -0.300118 2 1 0 0.795622 1.273963 -1.279914 3 1 0 1.514118 2.123168 0.156607 4 6 0 1.411709 0.030531 0.287606 5 6 0 0.775823 -1.227250 -0.221212 6 1 0 1.852283 -0.008557 1.268239 7 1 0 0.814894 -1.281151 -1.302285 8 1 0 1.247853 -2.114106 0.183730 9 6 0 -0.776473 -1.226850 0.221197 10 1 0 -0.815579 -1.280732 1.302270 11 1 0 -1.248961 -2.113460 -0.183751 12 6 0 -1.411688 0.031267 -0.287619 13 6 0 -1.219377 1.196886 0.300144 14 1 0 -1.852246 -0.007566 -1.268268 15 1 0 -0.794979 1.274318 1.279954 16 1 0 -1.512979 2.123957 -0.156558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 H 1.074356 1.816859 0.000000 4 C 1.319514 2.093516 2.099233 0.000000 5 C 2.465151 2.716120 3.451540 1.498419 0.000000 6 H 2.076325 3.042116 2.427825 1.075766 2.205094 7 H 2.702973 2.555285 3.769173 2.145798 1.083121 8 H 3.345665 3.718304 4.245719 2.153394 1.083192 9 C 3.182640 3.313440 4.058768 2.524591 1.614110 10 H 3.584241 3.973677 4.280954 2.776647 2.203728 11 H 4.130815 4.105670 5.069464 3.449353 2.210548 12 C 2.878053 2.720507 3.624048 2.881398 2.524575 13 C 2.512149 2.561785 2.889740 2.878047 3.182619 14 H 3.438787 2.941710 4.231159 3.616020 3.080699 15 H 2.561810 3.013790 2.704511 2.720521 3.313421 16 H 2.889708 2.704451 3.043253 3.624020 4.058742 6 7 8 9 10 6 H 0.000000 7 H 3.050125 0.000000 8 H 2.444347 1.757700 0.000000 9 C 3.080729 2.203723 2.210549 0.000000 10 H 2.955854 3.072808 2.490662 1.083121 0.000000 11 H 4.019527 2.490653 2.523712 1.083192 1.757701 12 C 3.616045 2.776626 3.449341 1.498416 2.145795 13 C 3.438807 3.584229 4.130792 2.465135 2.702942 14 H 4.489700 2.955810 4.019506 2.205096 3.050131 15 H 2.941751 3.973672 4.105641 2.716091 2.555230 16 H 4.231153 4.280940 5.069435 3.451528 3.769145 11 12 13 14 15 11 H 0.000000 12 C 2.153398 0.000000 13 C 3.345656 1.319513 0.000000 14 H 2.444365 1.075766 2.076329 0.000000 15 H 3.718275 2.093512 1.070578 3.042117 0.000000 16 H 4.245721 2.099236 1.074356 2.427837 1.816859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706489 3.8672666 2.4007950 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 230.8097761507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665603081 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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= 100147 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 0.022292383 -0.000319168 -0.003903077 2 1 0.000947488 0.000323090 0.000184996 3 1 0.003346297 -0.000442284 -0.000774199 4 6 0.001182384 -0.000349185 0.000835043 5 6 -0.007306508 0.000918982 0.001081992 6 1 0.000594563 -0.000437642 -0.000191841 7 1 -0.000402310 0.000224674 0.000092035 8 1 -0.000407873 0.000075159 -0.000137523 9 6 0.007308439 0.000915194 -0.001082935 10 1 0.000402667 0.000224285 -0.000092109 11 1 0.000407985 0.000075005 0.000137372 12 6 -0.001183370 -0.000348127 -0.000833333 13 6 -0.022293087 -0.000306058 0.003902586 14 1 -0.000595105 -0.000437316 0.000192084 15 1 -0.000947240 0.000323898 -0.000185097 16 1 -0.003346712 -0.000440507 0.000774006 ------------------------------------------------------------------- Cartesian Forces: Max 0.022293087 RMS 0.004932663 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 = 0.000000857 at pt 33 Maximum DWI gradient std dev = 0.005251252 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14106 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248135 1.195689 -0.304835 2 1 0 0.810661 1.278874 -1.278533 3 1 0 1.565284 2.117740 0.146300 4 6 0 1.413840 0.029870 0.288525 5 6 0 0.768182 -1.225829 -0.220336 6 1 0 1.861528 -0.015184 1.265698 7 1 0 0.809726 -1.277288 -1.301598 8 1 0 1.242930 -2.113063 0.181178 9 6 0 -0.768830 -1.225433 0.220320 10 1 0 -0.810407 -1.276874 1.301582 11 1 0 -1.244036 -2.112418 -0.181200 12 6 0 -1.413819 0.030608 -0.288536 13 6 0 -1.247509 1.196322 0.304860 14 1 0 -1.861500 -0.014188 -1.265725 15 1 0 -0.810013 1.279241 1.278571 16 1 0 -1.564151 2.118557 -0.146254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070696 0.000000 3 H 1.074376 1.817498 0.000000 4 C 1.318586 2.092727 2.098181 0.000000 5 C 2.470070 2.719397 3.456769 1.500864 0.000000 6 H 2.075823 3.041713 2.426969 1.075789 2.206664 7 H 2.702101 2.556265 3.767425 2.145252 1.083283 8 H 3.344261 3.717909 4.243210 2.152417 1.083412 9 C 3.194647 3.318570 4.078036 2.518826 1.598933 10 H 3.596072 3.977021 4.301394 2.771486 2.193350 11 H 4.143643 4.114217 5.088593 3.445917 2.199226 12 C 2.905801 2.736160 3.663367 2.885941 2.518813 13 C 2.569040 2.598078 2.964111 2.905796 3.194629 14 H 3.472310 2.968605 4.275720 3.625670 3.078335 15 H 2.598101 3.027435 2.761731 2.736172 3.318554 16 H 2.964082 2.761676 3.143080 3.663342 4.078013 6 7 8 9 10 6 H 0.000000 7 H 3.047983 0.000000 8 H 2.441300 1.756363 0.000000 9 C 3.078361 2.193346 2.199227 0.000000 10 H 2.955061 3.066166 2.484091 1.083283 0.000000 11 H 4.017019 2.484084 2.513229 1.083412 1.756364 12 C 3.625692 2.771469 3.445907 1.500862 2.145249 13 C 3.472329 3.596063 4.143623 2.470056 2.702075 14 H 4.502116 2.955022 4.017000 2.206666 3.047989 15 H 2.968642 3.977017 4.114192 2.719372 2.556218 16 H 4.275715 4.301380 5.088568 3.456759 3.767401 11 12 13 14 15 11 H 0.000000 12 C 2.152420 0.000000 13 C 3.344253 1.318585 0.000000 14 H 2.441317 1.075789 2.075826 0.000000 15 H 3.717884 2.092723 1.070697 3.041714 0.000000 16 H 4.243212 2.098183 1.074376 2.426980 1.817499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762778 3.8100959 2.3808514 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 230.4025291272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668857143 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.019761884 -0.000487480 -0.003101512 2 1 0.001026852 0.000320714 0.000109638 3 1 0.002995477 -0.000512309 -0.000668958 4 6 0.001999733 -0.000435731 0.000527511 5 6 -0.004257333 0.001199037 0.000276071 6 1 0.000538470 -0.000412770 -0.000164215 7 1 -0.000276195 0.000253374 0.000019477 8 1 -0.000235100 0.000068639 -0.000180498 9 6 0.004259129 0.001196813 -0.000276824 10 1 0.000276505 0.000253078 -0.000019536 11 1 0.000235197 0.000068564 0.000180362 12 6 -0.002000509 -0.000434316 -0.000526141 13 6 -0.019762620 -0.000475903 0.003101117 14 1 -0.000538944 -0.000412489 0.000164425 15 1 -0.001026611 0.000321519 -0.000109737 16 1 -0.002995937 -0.000510740 0.000668820 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762620 RMS 0.004262636 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 = 0.000000098 at pt 79 Maximum DWI gradient std dev = 0.005698771 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 3.45505 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276504 1.194810 -0.309122 2 1 0 0.828810 1.284208 -1.277791 3 1 0 1.617013 2.111075 0.136692 4 6 0 1.417384 0.029006 0.289169 5 6 0 0.763091 -1.223887 -0.220317 6 1 0 1.871041 -0.022217 1.263310 7 1 0 0.805565 -1.272500 -1.301791 8 1 0 1.239681 -2.111978 0.177581 9 6 0 -0.763736 -1.223494 0.220300 10 1 0 -0.806240 -1.272091 1.301774 11 1 0 -1.240786 -2.111334 -0.177606 12 6 0 -1.417365 0.029746 -0.289178 13 6 0 -1.275879 1.195460 0.309147 14 1 0 -1.871021 -0.021216 -1.263333 15 1 0 -0.828158 1.284589 1.277828 16 1 0 -1.615887 2.111919 -0.136649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070860 0.000000 3 H 1.074354 1.818168 0.000000 4 C 1.317915 2.092203 2.097168 0.000000 5 C 2.474182 2.722703 3.461012 1.502470 0.000000 6 H 2.075373 3.041412 2.425846 1.075816 2.207423 7 H 2.700888 2.556926 3.765137 2.144619 1.083399 8 H 3.342617 3.717661 4.240074 2.151242 1.083590 9 C 3.207969 3.327017 4.098085 2.516105 1.589133 10 H 3.608104 3.982739 4.321502 2.768163 2.186752 11 H 4.157480 4.125935 5.108281 3.444532 2.192010 12 C 2.935082 2.756144 3.704152 2.893145 2.516093 13 C 2.626199 2.637416 3.039230 2.935078 3.207954 14 H 3.506587 2.998904 4.321240 3.636811 3.077799 15 H 2.637438 3.045773 2.822080 2.756156 3.327005 16 H 3.039204 2.822030 3.244435 3.704130 4.098065 6 7 8 9 10 6 H 0.000000 7 H 3.046012 0.000000 8 H 2.438140 1.755483 0.000000 9 C 3.077822 2.186749 2.192010 0.000000 10 H 2.954912 3.062102 2.480930 1.083399 0.000000 11 H 4.015485 2.480925 2.505768 1.083590 1.755484 12 C 3.636831 2.768149 3.444523 1.502467 2.144617 13 C 3.506604 3.608096 4.157463 2.474170 2.700866 14 H 4.515192 2.954879 4.015469 2.207424 3.046018 15 H 2.998938 3.982737 4.125915 2.722681 2.556886 16 H 4.321237 4.321490 5.108259 3.461004 3.765118 11 12 13 14 15 11 H 0.000000 12 C 2.151245 0.000000 13 C 3.342611 1.317915 0.000000 14 H 2.438154 1.075816 2.075376 0.000000 15 H 3.717639 2.092201 1.070860 3.041413 0.000000 16 H 4.240076 2.097169 1.074354 2.425855 1.818169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841957 3.7464206 2.3587412 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 229.9237114061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671709336 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.017453761 -0.000595494 -0.002411654 2 1 0.001045062 0.000294318 0.000057424 3 1 0.002602034 -0.000527704 -0.000549119 4 6 0.002632552 -0.000473864 0.000286079 5 6 -0.002520036 0.001347532 -0.000211656 6 1 0.000483253 -0.000379363 -0.000133712 7 1 -0.000204238 0.000267369 -0.000023378 8 1 -0.000140155 0.000060890 -0.000212421 9 6 0.002521681 0.001346211 0.000211063 10 1 0.000204509 0.000267136 0.000023333 11 1 0.000140238 0.000060856 0.000212303 12 6 -0.002633163 -0.000472173 -0.000284998 13 6 -0.017454497 -0.000585324 0.002411337 14 1 -0.000483664 -0.000379121 0.000133890 15 1 -0.001044840 0.000295093 -0.000057519 16 1 -0.002602497 -0.000526363 0.000549027 ------------------------------------------------------------------- Cartesian Forces: Max 0.017454497 RMS 0.003738159 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 = 0.000000454 at pt 70 Maximum DWI gradient std dev = 0.006136686 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76917 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304909 1.193670 -0.312925 2 1 0 0.849470 1.289642 -1.277564 3 1 0 1.667867 2.103532 0.128142 4 6 0 1.422279 0.027962 0.289551 5 6 0 0.759551 -1.221482 -0.220954 6 1 0 1.880679 -0.029552 1.261156 7 1 0 0.801830 -1.266875 -1.302669 8 1 0 1.237319 -2.110910 0.172949 9 6 0 -0.760193 -1.221091 0.220936 10 1 0 -0.802500 -1.266470 1.302651 11 1 0 -1.238422 -2.110267 -0.172976 12 6 0 -1.422261 0.028706 -0.289559 13 6 0 -1.304285 1.194335 0.312949 14 1 0 -1.880667 -0.028546 -1.261176 15 1 0 -0.848815 1.290039 1.277600 16 1 0 -1.666748 2.104403 -0.128101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071057 0.000000 3 H 1.074304 1.818846 0.000000 4 C 1.317432 2.091840 2.096272 0.000000 5 C 2.477667 2.725850 3.464481 1.503641 0.000000 6 H 2.074973 3.041178 2.424677 1.075850 2.207776 7 H 2.699437 2.557085 3.762564 2.143998 1.083492 8 H 3.340792 3.717280 4.236615 2.150019 1.083745 9 C 3.221913 3.337709 4.117913 2.515557 1.582684 10 H 3.619882 3.990016 4.340403 2.766147 2.182521 11 H 4.171824 4.139903 5.127698 3.444603 2.187267 12 C 2.965660 2.779726 3.745433 2.902891 2.515547 13 C 2.683209 2.679082 3.113596 2.965658 3.221901 14 H 3.541311 3.031755 4.366698 3.649301 3.078296 15 H 2.679101 3.068067 2.883870 2.779738 3.337700 16 H 3.113574 2.883827 3.344446 3.745415 4.117896 6 7 8 9 10 6 H 0.000000 7 H 3.044352 0.000000 8 H 2.435192 1.754848 0.000000 9 C 3.078315 2.182518 2.187267 0.000000 10 H 2.954850 3.059667 2.479953 1.083492 0.000000 11 H 4.014337 2.479949 2.499792 1.083745 1.754849 12 C 3.649318 2.766135 3.444595 1.503639 2.143996 13 C 3.541326 3.619876 4.171810 2.477657 2.699419 14 H 4.528783 2.954821 4.014323 2.207777 3.044357 15 H 3.031786 3.990015 4.139887 2.725832 2.557051 16 H 4.366697 4.340393 5.127681 3.464474 3.762548 11 12 13 14 15 11 H 0.000000 12 C 2.150022 0.000000 13 C 3.340787 1.317431 0.000000 14 H 2.435204 1.075850 2.074976 0.000000 15 H 3.717263 2.091838 1.071057 3.041179 0.000000 16 H 4.236617 2.096274 1.074304 2.424684 1.818846 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): 4.5942323 3.6789901 2.3352777 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 229.4007229937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674220811 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.49D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.015376588 -0.000664452 -0.001842162 2 1 0.001021526 0.000258427 0.000024402 3 1 0.002224907 -0.000506834 -0.000432946 4 6 0.003006097 -0.000500501 0.000110054 5 6 -0.001607068 0.001428793 -0.000501059 6 1 0.000428574 -0.000347252 -0.000106322 7 1 -0.000172399 0.000272828 -0.000047648 8 1 -0.000098762 0.000053114 -0.000234874 9 6 0.001608570 0.001427957 0.000500596 10 1 0.000172639 0.000272636 0.000047613 11 1 0.000098830 0.000053094 0.000234775 12 6 -0.003006600 -0.000498662 -0.000109213 13 6 -0.015377302 -0.000655554 0.001841911 14 1 -0.000428930 -0.000347043 0.000106471 15 1 -0.001021330 0.000259153 -0.000024489 16 1 -0.002225341 -0.000505705 0.000432889 ------------------------------------------------------------------- Cartesian Forces: Max 0.015377302 RMS 0.003300572 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 = 0.006335230 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08338 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333254 1.192289 -0.316235 2 1 0 0.872162 1.295002 -1.277730 3 1 0 1.717203 2.095379 0.120811 4 6 0 1.428314 0.026734 0.289703 5 6 0 0.756860 -1.218635 -0.222136 6 1 0 1.890281 -0.037200 1.259261 7 1 0 0.798017 -1.260421 -1.304120 8 1 0 1.235260 -2.109887 0.167249 9 6 0 -0.757500 -1.218245 0.222118 10 1 0 -0.798682 -1.260020 1.304101 11 1 0 -1.236362 -2.109244 -0.167278 12 6 0 -1.428297 0.027481 -0.289710 13 6 0 -1.332632 1.192971 0.316258 14 1 0 -1.890277 -0.036189 -1.259278 15 1 0 -0.871502 1.295414 1.277765 16 1 0 -1.716093 2.096275 -0.120771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.074242 1.819509 0.000000 4 C 1.317087 2.091568 2.095537 0.000000 5 C 2.480653 2.728726 3.467356 1.504584 0.000000 6 H 2.074635 3.040995 2.423616 1.075892 2.207934 7 H 2.697810 2.556634 3.759883 2.143435 1.083572 8 H 3.338821 3.716595 4.233047 2.148817 1.083890 9 C 3.236008 3.349888 4.136969 2.516410 1.578179 10 H 3.631041 3.998213 4.357585 2.764823 2.179638 11 H 4.186315 4.155462 5.146396 3.445537 2.183833 12 C 2.997273 2.806226 3.786674 2.914781 2.516403 13 C 2.739890 2.722559 3.186539 2.997271 3.235999 14 H 3.576261 3.066509 4.411591 3.662834 3.079152 15 H 2.722575 3.093690 2.946163 2.806237 3.349882 16 H 3.186521 2.946126 3.441785 3.786659 4.136956 6 7 8 9 10 6 H 0.000000 7 H 3.043063 0.000000 8 H 2.432607 1.754338 0.000000 9 C 3.079169 2.179637 2.183833 0.000000 10 H 2.954289 3.058147 2.480247 1.083572 0.000000 11 H 4.013014 2.480243 2.494157 1.083890 1.754338 12 C 3.662848 2.764813 3.445531 1.504582 2.143433 13 C 3.576275 3.631036 4.186304 2.480645 2.697795 14 H 4.542649 2.954265 4.013002 2.207935 3.043067 15 H 3.066537 3.998213 4.155450 2.728711 2.556607 16 H 4.411591 4.357576 5.146381 3.467350 3.759870 11 12 13 14 15 11 H 0.000000 12 C 2.148819 0.000000 13 C 3.338817 1.317086 0.000000 14 H 2.432617 1.075892 2.074637 0.000000 15 H 3.716580 2.091567 1.071275 3.040996 0.000000 16 H 4.233049 2.095538 1.074242 2.423622 1.819510 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): 4.6063062 3.6098559 2.3111181 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 228.8564626642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676435093 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 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 0.013518723 -0.000707293 -0.001380888 2 1 0.000973425 0.000222111 0.000004669 3 1 0.001889707 -0.000469319 -0.000330006 4 6 0.003135050 -0.000521359 -0.000013080 5 6 -0.001129734 0.001467524 -0.000690028 6 1 0.000372731 -0.000318693 -0.000083487 7 1 -0.000162462 0.000274749 -0.000062320 8 1 -0.000083124 0.000046955 -0.000252226 9 6 0.001131106 0.001466949 0.000689670 10 1 0.000162679 0.000274585 0.000062295 11 1 0.000083181 0.000046937 0.000252146 12 6 -0.003135490 -0.000519495 0.000013726 13 6 -0.013519401 -0.000699538 0.001380691 14 1 -0.000373040 -0.000318515 0.000083609 15 1 -0.000973254 0.000222777 -0.000004745 16 1 -0.001890097 -0.000468374 0.000329975 ------------------------------------------------------------------- Cartesian Forces: Max 0.013519401 RMS 0.002919027 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 = 0.006343694 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39762 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361493 1.190682 -0.319062 2 1 0 0.896553 1.300219 -1.278204 3 1 0 1.764834 2.086770 0.114760 4 6 0 1.435223 0.025307 0.289656 5 6 0 0.754610 -1.215356 -0.223840 6 1 0 1.899635 -0.045193 1.257640 7 1 0 0.793779 -1.253076 -1.306119 8 1 0 1.233212 -2.108908 0.160376 9 6 0 -0.755247 -1.214967 0.223821 10 1 0 -0.794438 -1.252679 1.306100 11 1 0 -1.234313 -2.108265 -0.160407 12 6 0 -1.435207 0.026059 -0.289661 13 6 0 -1.360873 1.191380 0.319085 14 1 0 -1.899639 -0.044177 -1.257655 15 1 0 -0.895889 1.300648 1.278236 16 1 0 -1.763732 2.087691 -0.114721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071504 0.000000 3 H 1.074178 1.820143 0.000000 4 C 1.316841 2.091351 2.094960 0.000000 5 C 2.483222 2.731291 3.469760 1.505376 0.000000 6 H 2.074361 3.040857 2.422728 1.075938 2.207974 7 H 2.696022 2.555515 3.757181 2.142945 1.083644 8 H 3.336707 3.715508 4.229470 2.147649 1.084029 9 C 3.249994 3.363136 4.155017 2.518089 1.574823 10 H 3.641319 4.006915 4.372766 2.763656 2.177535 11 H 4.200766 4.172269 5.164195 3.446899 2.181084 12 C 3.029644 2.835103 3.827577 2.928305 2.518082 13 C 2.796160 2.767517 3.257839 3.029644 3.249987 14 H 3.611207 3.102662 4.455650 3.676996 3.079848 15 H 2.767532 3.122216 3.008506 2.835113 3.363132 16 H 3.257824 3.008475 3.536020 3.827566 4.155006 6 7 8 9 10 6 H 0.000000 7 H 3.042164 0.000000 8 H 2.430438 1.753898 0.000000 9 C 3.079862 2.177533 2.181084 0.000000 10 H 2.952694 3.057143 2.481366 1.083644 0.000000 11 H 4.011080 2.481363 2.488289 1.084029 1.753899 12 C 3.677008 2.763648 3.446894 1.505375 2.142944 13 C 3.611220 3.641315 4.200758 2.483216 2.696010 14 H 4.556445 2.952674 4.011070 2.207975 3.042168 15 H 3.102687 4.006916 4.172260 2.731280 2.555493 16 H 4.455651 4.372759 5.164185 3.469756 3.757172 11 12 13 14 15 11 H 0.000000 12 C 2.147651 0.000000 13 C 3.336703 1.316841 0.000000 14 H 2.430446 1.075938 2.074363 0.000000 15 H 3.715497 2.091349 1.071504 3.040857 0.000000 16 H 4.229471 2.094961 1.074178 2.422733 1.820143 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): 4.6203491 3.5404153 2.2867402 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 228.3070264656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678387044 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 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= 100147 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 0.011864409 -0.000729549 -0.001011082 2 1 0.000913337 0.000189273 -0.000006841 3 1 0.001601382 -0.000426999 -0.000242841 4 6 0.003074381 -0.000532489 -0.000097975 5 6 -0.000867163 0.001469467 -0.000830628 6 1 0.000315116 -0.000292705 -0.000064471 7 1 -0.000162430 0.000275320 -0.000071874 8 1 -0.000076410 0.000042942 -0.000267307 9 6 0.000868411 0.001469039 0.000830355 10 1 0.000162631 0.000275177 0.000071856 11 1 0.000076457 0.000042920 0.000267246 12 6 -0.003074782 -0.000530698 0.000098463 13 6 -0.011865041 -0.000722811 0.001010930 14 1 -0.000315384 -0.000292557 0.000064567 15 1 -0.000913191 0.000189876 0.000006777 16 1 -0.001601723 -0.000426207 0.000242826 ------------------------------------------------------------------- Cartesian Forces: Max 0.011865041 RMS 0.002579725 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 = 0.006287428 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71188 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389603 1.188860 -0.321427 2 1 0 0.922448 1.305285 -1.278940 3 1 0 1.810764 2.077792 0.110017 4 6 0 1.442735 0.023681 0.289431 5 6 0 0.752571 -1.211667 -0.226093 6 1 0 1.908473 -0.053547 1.256320 7 1 0 0.788880 -1.244751 -1.308690 8 1 0 1.231089 -2.107961 0.152176 9 6 0 -0.753205 -1.211280 0.226073 10 1 0 -0.789533 -1.244358 1.308670 11 1 0 -1.232188 -2.107319 -0.152209 12 6 0 -1.442720 0.024436 -0.289435 13 6 0 -1.388984 1.189574 0.321450 14 1 0 -1.908484 -0.052527 -1.256332 15 1 0 -0.921779 1.305730 1.278971 16 1 0 -1.809671 2.078738 -0.109979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071737 0.000000 3 H 1.074114 1.820734 0.000000 4 C 1.316668 2.091171 2.094519 0.000000 5 C 2.485444 2.733568 3.471784 1.506047 0.000000 6 H 2.074147 3.040759 2.422016 1.075988 2.207918 7 H 2.694071 2.553705 3.754500 2.142531 1.083711 8 H 3.334435 3.713974 4.225912 2.146516 1.084163 9 C 3.263748 3.377273 4.171978 2.520177 1.572201 10 H 3.650534 4.015879 4.385772 2.762207 2.175925 11 H 4.215118 4.190208 5.181069 3.448394 2.178743 12 C 3.062508 2.865957 3.867944 2.942946 2.520172 13 C 2.851988 2.813779 3.327465 3.062509 3.263743 14 H 3.645884 3.139800 4.498664 3.691322 3.079970 15 H 2.813791 3.153424 3.070721 2.865967 3.377271 16 H 3.327453 3.070695 3.627113 3.867936 4.171970 6 7 8 9 10 6 H 0.000000 7 H 3.041666 0.000000 8 H 2.428704 1.753514 0.000000 9 C 3.079981 2.175924 2.178743 0.000000 10 H 2.949578 3.056462 2.483184 1.083711 0.000000 11 H 4.008203 2.483181 2.482012 1.084163 1.753514 12 C 3.691332 2.762201 3.448390 1.506046 2.142530 13 C 3.645896 3.650532 4.215112 2.485439 2.694063 14 H 4.569747 2.949561 4.008194 2.207918 3.041669 15 H 3.139821 4.015881 4.190203 2.733560 2.553688 16 H 4.498667 4.385767 5.181061 3.471781 3.754493 11 12 13 14 15 11 H 0.000000 12 C 2.146517 0.000000 13 C 3.334432 1.316667 0.000000 14 H 2.428710 1.075988 2.074148 0.000000 15 H 3.713965 2.091170 1.071737 3.040759 0.000000 16 H 4.225913 2.094519 1.074114 2.422020 1.820735 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): 4.6362524 3.4716126 2.2624808 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 227.7629379220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680106671 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 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= 100147 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 0.010397054 -0.000734965 -0.000717199 2 1 0.000849309 0.000160762 -0.000013493 3 1 0.001356203 -0.000385166 -0.000170557 4 6 0.002884717 -0.000530697 -0.000157193 5 6 -0.000712740 0.001438211 -0.000942907 6 1 0.000256575 -0.000267964 -0.000048400 7 1 -0.000166053 0.000274716 -0.000077756 8 1 -0.000071695 0.000040944 -0.000280666 9 6 0.000713864 0.001437867 0.000942703 10 1 0.000166240 0.000274587 0.000077745 11 1 0.000071735 0.000040918 0.000280621 12 6 -0.002885089 -0.000529045 0.000157553 13 6 -0.010397633 -0.000729125 0.000717084 14 1 -0.000256807 -0.000267845 0.000048474 15 1 -0.000849185 0.000161302 0.000013441 16 1 -0.001356495 -0.000384499 0.000170552 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397633 RMS 0.002276214 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 = 0.006256019 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.02614 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417566 1.186835 -0.323352 2 1 0 0.949745 1.310211 -1.279929 3 1 0 1.855055 2.068498 0.106603 4 6 0 1.450599 0.021859 0.289043 5 6 0 0.750608 -1.207601 -0.228937 6 1 0 1.916502 -0.062247 1.255337 7 1 0 0.783154 -1.235362 -1.311867 8 1 0 1.228893 -2.107032 0.142489 9 6 0 -0.751238 -1.207214 0.228917 10 1 0 -0.783800 -1.234973 1.311847 11 1 0 -1.229992 -2.106391 -0.142523 12 6 0 -1.450585 0.022619 -0.289046 13 6 0 -1.416948 1.187565 0.323374 14 1 0 -1.916520 -0.061224 -1.255348 15 1 0 -0.949072 1.310673 1.279959 16 1 0 -1.853970 2.069467 -0.106566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071969 0.000000 3 H 1.074052 1.821279 0.000000 4 C 1.316544 2.091023 2.094182 0.000000 5 C 2.487383 2.735620 3.473503 1.506607 0.000000 6 H 2.073983 3.040697 2.421455 1.076041 2.207762 7 H 2.691966 2.551218 3.751869 2.142196 1.083775 8 H 3.331992 3.711973 4.222372 2.145416 1.084293 9 C 3.277222 3.392254 4.187842 2.522365 1.570087 10 H 3.658558 4.024977 4.396487 2.760126 2.174666 11 H 4.229373 4.209288 5.197045 3.449821 2.176709 12 C 3.095621 2.898504 3.907610 2.958219 2.522361 13 C 2.907358 2.861269 3.395444 3.095622 3.277219 14 H 3.680000 3.177564 4.540419 3.705339 3.079167 15 H 2.861279 3.187245 3.132761 2.898513 3.392253 16 H 3.395436 3.132741 3.715146 3.907605 4.187836 6 7 8 9 10 6 H 0.000000 7 H 3.041581 0.000000 8 H 2.427423 1.753182 0.000000 9 C 3.079176 2.174665 2.176709 0.000000 10 H 2.944505 3.056014 2.485723 1.083775 0.000000 11 H 4.004117 2.485721 2.475348 1.084293 1.753182 12 C 3.705347 2.760121 3.449818 1.506606 2.142195 13 C 3.680010 3.658557 4.229369 2.487380 2.691959 14 H 4.582095 2.944492 4.004111 2.207763 3.041583 15 H 3.177582 4.024980 4.209285 2.735614 2.551205 16 H 4.540423 4.396483 5.197039 3.473500 3.751864 11 12 13 14 15 11 H 0.000000 12 C 2.145417 0.000000 13 C 3.331989 1.316544 0.000000 14 H 2.427428 1.076041 2.073984 0.000000 15 H 3.711966 2.091022 1.071969 3.040697 0.000000 16 H 4.222372 2.094183 1.074052 2.421457 1.821280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538699 3.4041045 2.2385827 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 227.2311110498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681620601 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.009099558 -0.000727778 -0.000486288 2 1 0.000785832 0.000136081 -0.000017108 3 1 0.001148332 -0.000345811 -0.000111402 4 6 0.002617959 -0.000515483 -0.000199719 5 6 -0.000616630 0.001379950 -0.001031266 6 1 0.000198944 -0.000243663 -0.000034962 7 1 -0.000170114 0.000272327 -0.000080044 8 1 -0.000067207 0.000040768 -0.000291474 9 6 0.000617631 0.001379653 0.001031118 10 1 0.000170289 0.000272209 0.000080037 11 1 0.000067241 0.000040740 0.000291442 12 6 -0.002618305 -0.000514008 0.000199978 13 6 -0.009100081 -0.000722729 0.000486202 14 1 -0.000199143 -0.000243573 0.000035017 15 1 -0.000785728 0.000136564 0.000017067 16 1 -0.001148579 -0.000345247 0.000111403 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100081 RMS 0.002004834 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 = 0.006311578 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34041 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445368 1.184617 -0.324865 2 1 0 0.978398 1.315003 -1.281184 3 1 0 1.897772 2.058924 0.104529 4 6 0 1.458595 0.019857 0.288496 5 6 0 0.748630 -1.203194 -0.232412 6 1 0 1.923433 -0.071252 1.254730 7 1 0 0.776486 -1.224852 -1.315673 8 1 0 1.226657 -2.106104 0.131193 9 6 0 -0.749258 -1.202808 0.232392 10 1 0 -0.777126 -1.224468 1.315652 11 1 0 -1.227754 -2.105463 -0.131229 12 6 0 -1.458583 0.020622 -0.288498 13 6 0 -1.444752 1.185361 0.324887 14 1 0 -1.923459 -0.070226 -1.254739 15 1 0 -0.977722 1.315483 1.281213 16 1 0 -1.896694 2.059914 -0.104492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072197 0.000000 3 H 1.073993 1.821775 0.000000 4 C 1.316454 2.090906 2.093922 0.000000 5 C 2.489102 2.737523 3.474977 1.507067 0.000000 6 H 2.073855 3.040667 2.421006 1.076096 2.207497 7 H 2.689729 2.548102 3.749325 2.141946 1.083835 8 H 3.329364 3.709503 4.218834 2.144353 1.084419 9 C 3.290397 3.408090 4.202619 2.524416 1.568347 10 H 3.665306 4.034146 4.404834 2.757144 2.173681 11 H 4.243548 4.229550 5.212160 3.451033 2.174954 12 C 3.128759 2.932528 3.946424 2.973693 2.524413 13 C 2.962258 2.909970 3.461811 3.128761 3.290396 14 H 3.713258 3.215639 4.580687 3.718599 3.077146 15 H 2.909978 3.223706 3.194645 2.932537 3.408091 16 H 3.461804 3.194629 3.800219 3.946421 4.202616 6 7 8 9 10 6 H 0.000000 7 H 3.041916 0.000000 8 H 2.426613 1.752906 0.000000 9 C 3.077153 2.173680 2.174954 0.000000 10 H 2.937114 3.055746 2.489050 1.083835 0.000000 11 H 3.998609 2.489048 2.468400 1.084419 1.752907 12 C 3.718605 2.757141 3.451031 1.507066 2.141946 13 C 3.713267 3.665305 4.243546 2.489100 2.689724 14 H 4.593039 2.937103 3.998604 2.207498 3.041917 15 H 3.215655 4.034149 4.229549 2.737519 2.548092 16 H 4.580691 4.404832 5.212156 3.474976 3.749321 11 12 13 14 15 11 H 0.000000 12 C 2.144354 0.000000 13 C 3.329362 1.316454 0.000000 14 H 2.426617 1.076096 2.073855 0.000000 15 H 3.709498 2.090905 1.072197 3.040667 0.000000 16 H 4.218834 2.093923 1.073993 2.421008 1.821776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730453 3.3383574 2.2152266 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 226.7163181441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952749 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 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 0.007954912 -0.000712337 -0.000308055 2 1 0.000724936 0.000114350 -0.000018429 3 1 0.000972233 -0.000309679 -0.000063901 4 6 0.002314473 -0.000487984 -0.000230894 5 6 -0.000553475 0.001302248 -0.001094054 6 1 0.000144456 -0.000219465 -0.000024320 7 1 -0.000172719 0.000267479 -0.000078436 8 1 -0.000063029 0.000042286 -0.000298465 9 6 0.000554357 0.001301976 0.001093951 10 1 0.000172883 0.000267369 0.000078433 11 1 0.000063060 0.000042256 0.000298443 12 6 -0.002314790 -0.000486700 0.000231076 13 6 -0.007955382 -0.000707977 0.000307990 14 1 -0.000144625 -0.000219401 0.000024359 15 1 -0.000724850 0.000114780 0.000018400 16 1 -0.000972441 -0.000309202 0.000063903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955382 RMS 0.001762897 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 = 0.006521920 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.65467 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472992 1.182209 -0.325999 2 1 0 1.008377 1.319654 -1.282724 3 1 0 1.938979 2.049094 0.103780 4 6 0 1.466537 0.017696 0.287791 5 6 0 0.746578 -1.198483 -0.236534 6 1 0 1.929026 -0.080494 1.254524 7 1 0 0.768818 -1.213208 -1.320098 8 1 0 1.224407 -2.105151 0.118234 9 6 0 -0.747202 -1.198098 0.236513 10 1 0 -0.769451 -1.212828 1.320078 11 1 0 -1.225503 -2.104512 -0.118270 12 6 0 -1.466526 0.018465 -0.287793 13 6 0 -1.472377 1.182969 0.326021 14 1 0 -1.929059 -0.079465 -1.254531 15 1 0 -1.007697 1.320150 1.282753 16 1 0 -1.937908 2.050105 -0.103743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072418 0.000000 3 H 1.073938 1.822223 0.000000 4 C 1.316386 2.090819 2.093714 0.000000 5 C 2.490658 2.739355 3.476261 1.507432 0.000000 6 H 2.073750 3.040664 2.420631 1.076155 2.207110 7 H 2.687399 2.544439 3.746907 2.141785 1.083893 8 H 3.326541 3.706567 4.215279 2.143329 1.084540 9 C 3.303263 3.424794 4.216330 2.526149 1.566892 10 H 3.670739 4.043355 4.410795 2.753080 2.172921 11 H 4.257647 4.251009 5.226441 3.451917 2.173471 12 C 3.161728 2.967848 3.984249 2.989005 2.526147 13 C 3.016675 2.959879 3.526601 3.161730 3.303262 14 H 3.745389 3.253745 4.619251 3.730719 3.073687 15 H 2.959886 3.262855 3.256414 2.967856 3.424796 16 H 3.526596 3.256402 3.882437 3.984248 4.216328 6 7 8 9 10 6 H 0.000000 7 H 3.042664 0.000000 8 H 2.426290 1.752691 0.000000 9 C 3.073692 2.172921 2.173471 0.000000 10 H 2.927159 3.055618 2.493219 1.083893 0.000000 11 H 3.991524 2.493218 2.461299 1.084540 1.752691 12 C 3.730724 2.753077 3.451916 1.507431 2.141785 13 C 3.745397 3.670740 4.257646 2.490657 2.687396 14 H 4.602192 2.927151 3.991520 2.207111 3.042665 15 H 3.253758 4.043358 4.251010 2.739352 2.544432 16 H 4.619256 4.410794 5.226439 3.476260 3.746904 11 12 13 14 15 11 H 0.000000 12 C 2.143329 0.000000 13 C 3.326540 1.316385 0.000000 14 H 2.426292 1.076155 2.073751 0.000000 15 H 3.706564 2.090818 1.072418 3.040664 0.000000 16 H 4.215279 2.093714 1.073938 2.420632 1.822223 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): 4.6936384 3.2746905 2.1925454 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 226.2219222561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684124560 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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= 100147 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 0.006946761 -0.000692269 -0.000174425 2 1 0.000667155 0.000094730 -0.000017657 3 1 0.000823174 -0.000277091 -0.000027040 4 6 0.002004225 -0.000449864 -0.000253258 5 6 -0.000508486 0.001212179 -0.001128009 6 1 0.000095265 -0.000195309 -0.000016796 7 1 -0.000172603 0.000259652 -0.000072761 8 1 -0.000059609 0.000045326 -0.000300428 9 6 0.000509257 0.001211921 0.001127943 10 1 0.000172755 0.000259549 0.000072760 11 1 0.000059639 0.000045294 0.000300414 12 6 -0.002004511 -0.000448771 0.000253380 13 6 -0.006947183 -0.000688508 0.000174376 14 1 -0.000095408 -0.000195268 0.000016821 15 1 -0.000667084 0.000095113 0.000017637 16 1 -0.000823349 -0.000276684 0.000027042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947183 RMS 0.001547939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006981773 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.96894 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500422 1.179613 -0.326799 2 1 0 1.039634 1.324130 -1.284569 3 1 0 1.978751 2.039027 0.104295 4 6 0 1.474280 0.015406 0.286930 5 6 0 0.744410 -1.193504 -0.241283 6 1 0 1.933119 -0.089881 1.254724 7 1 0 0.760157 -1.200465 -1.325095 8 1 0 1.222155 -2.104143 0.103648 9 6 0 -0.745031 -1.193120 0.241262 10 1 0 -0.760783 -1.200091 1.325074 11 1 0 -1.223250 -2.103504 -0.103684 12 6 0 -1.474270 0.016179 -0.286931 13 6 0 -1.499809 1.180387 0.326821 14 1 0 -1.933158 -0.088850 -1.254730 15 1 0 -1.038951 1.324645 1.284597 16 1 0 -1.977687 2.040059 -0.104258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 H 1.073887 1.822625 0.000000 4 C 1.316329 2.090762 2.093535 0.000000 5 C 2.492098 2.741183 3.477396 1.507708 0.000000 6 H 2.073658 3.040683 2.420294 1.076218 2.206592 7 H 2.685025 2.540341 3.744654 2.141714 1.083948 8 H 3.323518 3.703177 4.211686 2.142346 1.084657 9 C 3.315813 3.442345 4.229010 2.527442 1.565658 10 H 3.674877 4.052583 4.414435 2.747850 2.172354 11 H 4.271654 4.273618 5.239907 3.452395 2.172261 12 C 3.194364 3.004285 4.020985 3.003874 2.527441 13 C 3.070604 3.010982 3.589869 3.194366 3.315814 14 H 3.776179 3.291641 4.655947 3.741419 3.068665 15 H 3.010987 3.304713 3.318128 3.004292 3.442348 16 H 3.589866 3.318119 3.961931 4.020985 4.229009 6 7 8 9 10 6 H 0.000000 7 H 3.043797 0.000000 8 H 2.426457 1.752535 0.000000 9 C 3.068669 2.172354 2.172261 0.000000 10 H 2.914553 3.055593 2.498245 1.083948 0.000000 11 H 3.982790 2.498245 2.454178 1.084657 1.752535 12 C 3.741423 2.747849 3.452394 1.507708 2.141714 13 C 3.776186 3.674878 4.271654 2.492097 2.685023 14 H 4.609279 2.914547 3.982787 2.206592 3.043798 15 H 3.291652 4.052587 4.273619 2.741182 2.540336 16 H 4.655951 4.414435 5.239907 3.477395 3.744652 11 12 13 14 15 11 H 0.000000 12 C 2.142346 0.000000 13 C 3.323516 1.316329 0.000000 14 H 2.426459 1.076218 2.073658 0.000000 15 H 3.703174 2.090761 1.072630 3.040683 0.000000 16 H 4.211685 2.093535 1.073887 2.420294 1.822625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155427 3.2132880 2.1706245 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 225.7500638094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685155020 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.006059606 -0.000670084 -0.000078927 2 1 0.000612220 0.000076589 -0.000014885 3 1 0.000697137 -0.000248124 -0.000000052 4 6 0.001708395 -0.000402852 -0.000267690 5 6 -0.000472066 0.001115430 -0.001130330 6 1 0.000053104 -0.000171270 -0.000012560 7 1 -0.000168921 0.000248508 -0.000063237 8 1 -0.000057223 0.000049557 -0.000296413 9 6 0.000472737 0.001115180 0.001130291 10 1 0.000169062 0.000248412 0.000063238 11 1 0.000057253 0.000049524 0.000296405 12 6 -0.001708645 -0.000401937 0.000267770 13 6 -0.006059988 -0.000666838 0.000078890 14 1 -0.000053222 -0.000171249 0.000012575 15 1 -0.000612163 0.000076931 0.000014872 16 1 -0.000697285 -0.000247777 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059988 RMS 0.001357390 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 = 0.007802187 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28320 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527652 1.176820 -0.327322 2 1 0 1.072093 1.328378 -1.286728 3 1 0 2.017193 2.028735 0.105950 4 6 0 1.481728 0.013025 0.285916 5 6 0 0.742108 -1.188289 -0.246602 6 1 0 1.935654 -0.099305 1.255308 7 1 0 0.750583 -1.186720 -1.330567 8 1 0 1.219892 -2.103037 0.087582 9 6 0 -0.742726 -1.187906 0.246581 10 1 0 -0.751201 -1.186352 1.330546 11 1 0 -1.220987 -2.102400 -0.087618 12 6 0 -1.481720 0.013802 -0.285917 13 6 0 -1.527041 1.177609 0.327344 14 1 0 -1.935699 -0.098273 -1.255313 15 1 0 -1.071407 1.328911 1.286755 16 1 0 -2.016136 2.029787 -0.105913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073840 1.822983 0.000000 4 C 1.316279 2.090733 2.093369 0.000000 5 C 2.493459 2.743058 3.478416 1.507902 0.000000 6 H 2.073567 3.040718 2.419964 1.076284 2.205940 7 H 2.682660 2.535944 3.742597 2.141724 1.083999 8 H 3.320290 3.699349 4.208036 2.141405 1.084768 9 C 3.328050 3.460678 4.240720 2.528237 1.564596 10 H 3.677809 4.061821 4.415928 2.741483 2.171950 11 H 4.285529 4.297245 5.252575 3.452422 2.171316 12 C 3.226553 3.041660 4.056588 3.018115 2.528236 13 C 3.124058 3.063243 3.651715 3.226556 3.328051 14 H 3.805500 3.329134 4.690688 3.750545 3.062072 15 H 3.063248 3.349240 3.379867 3.041666 3.460681 16 H 3.651713 3.379860 4.038889 4.056589 4.240721 6 7 8 9 10 6 H 0.000000 7 H 3.045261 0.000000 8 H 2.427106 1.752436 0.000000 9 C 3.062075 2.171950 2.171316 0.000000 10 H 2.899400 3.055630 2.504092 1.083999 0.000000 11 H 3.972433 2.504092 2.447158 1.084768 1.752436 12 C 3.750548 2.741482 3.452422 1.507902 2.141724 13 C 3.805506 3.677811 4.285530 2.493458 2.682658 14 H 4.614173 2.899395 3.972430 2.205940 3.045262 15 H 3.329144 4.061825 4.297247 2.743057 2.535940 16 H 4.690692 4.415929 5.252575 3.478415 3.742596 11 12 13 14 15 11 H 0.000000 12 C 2.141405 0.000000 13 C 3.320289 1.316279 0.000000 14 H 2.427107 1.076284 2.073567 0.000000 15 H 3.699347 2.090733 1.072830 3.040718 0.000000 16 H 4.208035 2.093369 1.073840 2.419964 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): 4.7386955 3.1541965 2.1494955 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 225.3015707137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686060567 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.005278780 -0.000647175 -0.000016098 2 1 0.000559535 0.000059539 -0.000010397 3 1 0.000590608 -0.000222650 0.000017855 4 6 0.001440579 -0.000348644 -0.000274366 5 6 -0.000437767 0.001016171 -0.001099795 6 1 0.000019081 -0.000147489 -0.000011427 7 1 -0.000161229 0.000233916 -0.000050596 8 1 -0.000055819 0.000054429 -0.000285845 9 6 0.000438349 0.001015931 0.001099776 10 1 0.000161358 0.000233826 0.000050599 11 1 0.000055850 0.000054396 0.000285840 12 6 -0.001440793 -0.000347885 0.000274416 13 6 -0.005279129 -0.000644374 0.000016069 14 1 -0.000019178 -0.000147485 0.000011435 15 1 -0.000559491 0.000059845 0.000010390 16 1 -0.000590735 -0.000222353 -0.000017855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279129 RMS 0.001188475 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 = 0.009068457 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.59747 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554692 1.173818 -0.327645 2 1 0 1.105651 1.332317 -1.289208 3 1 0 2.054452 2.018220 0.108554 4 6 0 1.488838 0.010600 0.284763 5 6 0 0.739674 -1.182865 -0.252386 6 1 0 1.936682 -0.108636 1.256233 7 1 0 0.740252 -1.172124 -1.336379 8 1 0 1.217594 -2.101787 0.070291 9 6 0 -0.740290 -1.182484 0.252365 10 1 0 -0.740862 -1.171761 1.336359 11 1 0 -1.218688 -2.101151 -0.070328 12 6 0 -1.488831 0.011380 -0.284764 13 6 0 -1.554082 1.174621 0.327667 14 1 0 -1.936734 -0.107603 -1.256237 15 1 0 -1.104962 1.332868 1.289234 16 1 0 -2.053401 2.019291 -0.108517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073016 0.000000 3 H 1.073798 1.823300 0.000000 4 C 1.316229 2.090731 2.093205 0.000000 5 C 2.494769 2.745010 3.479348 1.508023 0.000000 6 H 2.073469 3.040761 2.419618 1.076352 2.205160 7 H 2.680355 2.531396 3.740754 2.141803 1.084046 8 H 3.316863 3.695111 4.204313 2.140502 1.084871 9 C 3.339987 3.479680 4.251560 2.528539 1.563672 10 H 3.679703 4.071071 4.415570 2.734117 2.171687 11 H 4.299218 4.321681 5.264471 3.451997 2.170617 12 C 3.258241 3.079792 4.091083 3.031646 2.528539 13 C 3.177091 3.116622 3.712302 3.258244 3.339988 14 H 3.833325 3.366090 4.723488 3.758085 3.054025 15 H 3.116625 3.396347 3.441745 3.079798 3.479682 16 H 3.712300 3.441739 4.113584 4.091084 4.251561 6 7 8 9 10 6 H 0.000000 7 H 3.046981 0.000000 8 H 2.428209 1.752385 0.000000 9 C 3.054027 2.171686 2.170617 0.000000 10 H 2.881996 3.055688 2.510662 1.084046 0.000000 11 H 3.960587 2.510662 2.440337 1.084871 1.752385 12 C 3.758087 2.734116 3.451996 1.508023 2.141803 13 C 3.833330 3.679705 4.299219 2.494769 2.680353 14 H 4.616910 2.881992 3.960585 2.205160 3.046981 15 H 3.366099 4.071074 4.321683 2.745009 2.531394 16 H 4.723492 4.415571 5.264472 3.479348 3.740753 11 12 13 14 15 11 H 0.000000 12 C 2.140502 0.000000 13 C 3.316862 1.316229 0.000000 14 H 2.428210 1.076352 2.073469 0.000000 15 H 3.695109 2.090731 1.073016 3.040761 0.000000 16 H 4.204313 2.093205 1.073798 2.419618 1.823300 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): 4.7630832 3.0973254 2.1291314 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 224.8758349025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686855068 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 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 0.004590355 -0.000624171 0.000018992 2 1 0.000508568 0.000043368 -0.000004790 3 1 0.000500420 -0.000200282 0.000027716 4 6 0.001207756 -0.000288848 -0.000273363 5 6 -0.000401372 0.000917273 -0.001037512 6 1 -0.000006497 -0.000124119 -0.000012772 7 1 -0.000149515 0.000215981 -0.000036045 8 1 -0.000055039 0.000059187 -0.000268635 9 6 0.000401877 0.000917046 0.001037506 10 1 0.000149631 0.000215899 0.000036048 11 1 0.000055071 0.000059153 0.000268632 12 6 -0.001207931 -0.000288222 0.000273393 13 6 -0.004590679 -0.000621753 -0.000019015 14 1 0.000006418 -0.000124127 0.000012775 15 1 -0.000508535 0.000043641 0.000004786 16 1 -0.000500529 -0.000200028 -0.000027716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590679 RMS 0.001038298 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 = 0.010804569 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91176 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581575 1.170585 -0.327862 2 1 0 1.140194 1.335843 -1.292021 3 1 0 2.090713 2.007480 0.111851 4 6 0 1.495613 0.008183 0.283492 5 6 0 0.737134 -1.177257 -0.258497 6 1 0 1.936347 -0.117728 1.257446 7 1 0 0.729392 -1.156877 -1.342365 8 1 0 1.215227 -2.100344 0.052134 9 6 0 -0.737746 -1.176877 0.258476 10 1 0 -0.729994 -1.156520 1.342344 11 1 0 -1.216321 -2.099709 -0.052171 12 6 0 -1.495608 0.008968 -0.283492 13 6 0 -1.580967 1.171402 0.327884 14 1 0 -1.936404 -0.116696 -1.257450 15 1 0 -1.139502 1.336412 1.292047 16 1 0 -2.089669 2.008570 -0.111815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073187 0.000000 3 H 1.073761 1.823579 0.000000 4 C 1.316177 2.090752 2.093034 0.000000 5 C 2.496048 2.747053 3.480213 1.508082 0.000000 6 H 2.073359 3.040808 2.419241 1.076423 2.204268 7 H 2.678154 2.526845 3.739130 2.141932 1.084088 8 H 3.313244 3.690496 4.200507 2.139633 1.084967 9 C 3.351660 3.499209 4.261668 2.528416 1.562860 10 H 3.680810 4.080362 4.413774 2.725992 2.171540 11 H 4.312662 4.346655 5.275640 3.451154 2.170132 12 C 3.289434 3.118522 4.124566 3.044483 2.528416 13 C 3.229810 3.171096 3.771860 3.289437 3.351661 14 H 3.859715 3.402428 4.754449 3.764152 3.044750 15 H 3.171099 3.445929 3.503925 3.118527 3.499211 16 H 3.771859 3.503921 4.186361 4.124568 4.261669 6 7 8 9 10 6 H 0.000000 7 H 3.048866 0.000000 8 H 2.429723 1.752368 0.000000 9 C 3.044751 2.171540 2.170132 0.000000 10 H 2.862808 3.055728 2.517803 1.084088 0.000000 11 H 3.947487 2.517803 2.433784 1.084967 1.752368 12 C 3.764154 2.725991 3.451154 1.508082 2.141932 13 C 3.859720 3.680811 4.312663 2.496048 2.678153 14 H 4.617673 2.862805 3.947486 2.204267 3.048867 15 H 3.402436 4.080366 4.346657 2.747053 2.526843 16 H 4.754452 4.413775 5.275641 3.480213 3.739129 11 12 13 14 15 11 H 0.000000 12 C 2.139633 0.000000 13 C 3.313243 1.316177 0.000000 14 H 2.429724 1.076423 2.073359 0.000000 15 H 3.690495 2.090752 1.073187 3.040808 0.000000 16 H 4.200506 2.093034 1.073761 2.419241 1.823579 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): 4.7887384 3.0424633 2.1094495 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 224.4708473760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687549988 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 3.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 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= 100147 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 0.003981257 -0.000601235 0.000031055 2 1 0.000458910 0.000027988 0.000001156 3 1 0.000423824 -0.000180453 0.000030809 4 6 0.001011158 -0.000225063 -0.000264913 5 6 -0.000360733 0.000820547 -0.000947063 6 1 -0.000024042 -0.000101301 -0.000015685 7 1 -0.000134197 0.000195135 -0.000021094 8 1 -0.000054289 0.000063014 -0.000245281 9 6 0.000361173 0.000820339 0.000947064 10 1 0.000134300 0.000195062 0.000021097 11 1 0.000054322 0.000062980 0.000245280 12 6 -0.001011294 -0.000224546 0.000264931 13 6 -0.003981562 -0.000599148 -0.000031074 14 1 0.000023979 -0.000101317 0.000015686 15 1 -0.000458887 0.000028232 -0.000001157 16 1 -0.000423920 -0.000180236 -0.000030810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981562 RMS 0.000904057 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 = 0.012964848 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22605 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608358 1.167092 -0.328090 2 1 0 1.175618 1.338821 -1.295204 3 1 0 2.126194 1.996511 0.115534 4 6 0 1.502092 0.005839 0.282134 5 6 0 0.734528 -1.171485 -0.264763 6 1 0 1.934844 -0.126415 1.258900 7 1 0 0.718286 -1.141219 -1.348341 8 1 0 1.212758 -2.098660 0.033545 9 6 0 -0.735137 -1.171107 0.264742 10 1 0 -0.718880 -1.140869 1.348321 11 1 0 -1.213851 -2.098027 -0.033582 12 6 0 -1.502087 0.006626 -0.282135 13 6 0 -1.607752 1.167923 0.328112 14 1 0 -1.934906 -0.125384 -1.258904 15 1 0 -1.174924 1.339408 1.295230 16 1 0 -2.125155 1.997619 -0.115498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.073727 1.823823 0.000000 4 C 1.316122 2.090794 2.092853 0.000000 5 C 2.497305 2.749182 3.481028 1.508092 0.000000 6 H 2.073232 3.040853 2.418825 1.076493 2.203289 7 H 2.676088 2.522414 3.737711 2.142089 1.084123 8 H 3.309444 3.685542 4.196607 2.138791 1.085055 9 C 3.363123 3.519112 4.271215 2.527983 1.562143 10 H 3.681450 4.089768 4.411049 2.717426 2.171490 11 H 4.325807 4.371861 5.286149 3.449967 2.169817 12 C 3.320191 3.157714 4.157187 3.056713 2.527983 13 C 3.282372 3.226686 3.830678 3.320193 3.363125 14 H 3.884795 3.438106 4.783728 3.768949 3.034555 15 H 3.226689 3.497913 3.566630 3.157718 3.519115 16 H 3.830678 3.566626 4.257621 4.157189 4.271216 6 7 8 9 10 6 H 0.000000 7 H 3.050828 0.000000 8 H 2.431595 1.752371 0.000000 9 C 3.034557 2.171490 2.169817 0.000000 10 H 2.842422 3.055721 2.525317 1.084123 0.000000 11 H 3.933452 2.525317 2.427537 1.085055 1.752371 12 C 3.768951 2.717426 3.449967 1.508092 2.142089 13 C 3.884799 3.681452 4.325808 2.497305 2.676087 14 H 4.616743 2.842420 3.933451 2.203289 3.050829 15 H 3.438113 4.089771 4.371863 2.749182 2.522413 16 H 4.783731 4.411051 5.286150 3.481028 3.737711 11 12 13 14 15 11 H 0.000000 12 C 2.138791 0.000000 13 C 3.309443 1.316122 0.000000 14 H 2.431596 1.076493 2.073233 0.000000 15 H 3.685541 2.090794 1.073342 3.040853 0.000000 16 H 4.196607 2.092853 1.073727 2.418825 1.823823 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): 4.8157343 2.9893121 2.0903253 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 224.0834788712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688154781 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.003439600 -0.000578423 0.000024762 2 1 0.000410548 0.000013351 0.000006626 3 1 0.000358319 -0.000162495 0.000028662 4 6 0.000847707 -0.000158778 -0.000249631 5 6 -0.000315361 0.000727101 -0.000834458 6 1 -0.000034721 -0.000079155 -0.000019147 7 1 -0.000116108 0.000172090 -0.000007287 8 1 -0.000052924 0.000065145 -0.000216876 9 6 0.000315743 0.000726917 0.000834463 10 1 0.000116199 0.000172028 0.000007290 11 1 0.000052958 0.000065113 0.000216876 12 6 -0.000847805 -0.000158350 0.000249642 13 6 -0.003439889 -0.000576625 -0.000024778 14 1 0.000034673 -0.000079176 0.000019146 15 1 -0.000410535 0.000013568 -0.000006626 16 1 -0.000358404 -0.000162311 -0.000028664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439889 RMS 0.000783317 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 = 0.015474479 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54034 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635116 1.163303 -0.328468 2 1 0 1.211855 1.341077 -1.298834 3 1 0 2.161107 1.985315 0.119255 4 6 0 1.508327 0.003639 0.280735 5 6 0 0.731915 -1.165568 -0.270997 6 1 0 1.932370 -0.134492 1.260579 7 1 0 0.707255 -1.125416 -1.354124 8 1 0 1.210167 -2.096694 0.015012 9 6 0 -0.732522 -1.165192 0.270976 10 1 0 -0.707840 -1.125071 1.354104 11 1 0 -1.211258 -2.096063 -0.015049 12 6 0 -1.508324 0.004430 -0.280735 13 6 0 -1.634511 1.164148 0.328489 14 1 0 -1.932436 -0.133463 -1.260583 15 1 0 -1.211160 1.341683 1.298859 16 1 0 -2.160074 1.986442 -0.119219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824033 0.000000 4 C 1.316064 2.090854 2.092663 0.000000 5 C 2.498543 2.751374 3.481803 1.508068 0.000000 6 H 2.073091 3.040895 2.418373 1.076563 2.202257 7 H 2.674160 2.518186 3.736466 2.142252 1.084151 8 H 3.305471 3.680279 4.192607 2.137968 1.085136 9 C 3.374452 3.539249 4.280397 2.527383 1.561509 10 H 3.682003 4.099413 4.407971 2.708783 2.171518 11 H 4.338610 4.396988 5.296086 3.448533 2.169620 12 C 3.350594 3.197268 4.189108 3.068458 2.527383 13 C 3.334975 3.283486 3.889063 3.350596 3.374454 14 H 3.908692 3.473081 4.811473 3.772706 3.023788 15 H 3.283489 3.552324 3.630140 3.197272 3.539251 16 H 3.889063 3.630137 4.327757 4.189109 4.280398 6 7 8 9 10 6 H 0.000000 7 H 3.052787 0.000000 8 H 2.433772 1.752380 0.000000 9 C 3.023789 2.171518 2.169620 0.000000 10 H 2.821471 3.055649 2.532976 1.084151 0.000000 11 H 3.918849 2.532976 2.421611 1.085136 1.752380 12 C 3.772708 2.708783 3.448533 1.508068 2.142252 13 C 3.908695 3.682005 4.338611 2.498543 2.674159 14 H 4.614432 2.821469 3.918848 2.202257 3.052787 15 H 3.473087 4.099416 4.396990 2.751374 2.518185 16 H 4.811476 4.407973 5.296087 3.481803 3.736465 11 12 13 14 15 11 H 0.000000 12 C 2.137968 0.000000 13 C 3.305471 1.316064 0.000000 14 H 2.433773 1.076563 2.073091 0.000000 15 H 3.680279 2.090854 1.073482 3.040895 0.000000 16 H 4.192606 2.092663 1.073697 2.418373 1.824033 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): 4.8441686 2.9375402 2.0716161 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 223.7100036717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688677442 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 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 0.002955126 -0.000555928 0.000004801 2 1 0.000363848 -0.000000610 0.000011061 3 1 0.000301789 -0.000145732 0.000022934 4 6 0.000711450 -0.000091324 -0.000228576 5 6 -0.000266266 0.000637553 -0.000707475 6 1 -0.000040247 -0.000057753 -0.000022336 7 1 -0.000096393 0.000147782 0.000004055 8 1 -0.000050374 0.000065021 -0.000185005 9 6 0.000266597 0.000637395 0.000707481 10 1 0.000096470 0.000147731 -0.000004053 11 1 0.000050408 0.000064991 0.000185005 12 6 -0.000711509 -0.000090967 0.000228583 13 6 -0.002955403 -0.000554386 -0.000004815 14 1 0.000040212 -0.000057777 0.000022335 15 1 -0.000363843 -0.000000419 -0.000011061 16 1 -0.000301864 -0.000145576 -0.000022936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955403 RMS 0.000674209 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 = 0.018272873 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85464 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661926 1.159172 -0.329159 2 1 0 1.248894 1.342382 -1.303053 3 1 0 2.195631 1.973911 0.122643 4 6 0 1.514362 0.001670 0.279351 5 6 0 0.729366 -1.159530 -0.277003 6 1 0 1.929049 -0.141708 1.262515 7 1 0 0.696643 -1.109749 -1.359539 8 1 0 1.207455 -2.094412 -0.002944 9 6 0 -0.729969 -1.159155 0.276982 10 1 0 -0.697220 -1.109410 1.359519 11 1 0 -1.208546 -2.093782 0.002907 12 6 0 -1.514360 0.002464 -0.279352 13 6 0 -1.661323 1.160031 0.329180 14 1 0 -1.929119 -0.140680 -1.262519 15 1 0 -1.248198 1.343008 1.303079 16 1 0 -2.194604 1.975055 -0.122607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073607 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316005 2.090930 2.092467 0.000000 5 C 2.499753 2.753589 3.482542 1.508023 0.000000 6 H 2.072937 3.040933 2.417895 1.076630 2.201208 7 H 2.672350 2.514183 3.735342 2.142399 1.084174 8 H 3.301328 3.674718 4.188497 2.137157 1.085210 9 C 3.385736 3.559508 4.289412 2.526765 1.560948 10 H 3.682888 4.109493 4.405147 2.700436 2.171604 11 H 4.351044 4.421738 5.305552 3.446965 2.169488 12 C 3.380717 3.237115 4.220454 3.079822 2.526765 13 C 3.387830 3.341676 3.947297 3.380718 3.385737 14 H 3.931460 3.507262 4.837740 3.775604 3.012780 15 H 3.341678 3.609348 3.694783 3.237119 3.559510 16 H 3.947297 3.694781 4.397080 4.220456 4.289413 6 7 8 9 10 6 H 0.000000 7 H 3.054684 0.000000 8 H 2.436213 1.752381 0.000000 9 C 3.012781 2.171604 2.169488 0.000000 10 H 2.800562 3.055508 2.540536 1.084174 0.000000 11 H 3.904062 2.540536 2.416008 1.085210 1.752381 12 C 3.775606 2.700436 3.446965 1.508023 2.142399 13 C 3.931464 3.682890 4.351045 2.499753 2.672349 14 H 4.610993 2.800560 3.904062 2.201208 3.054684 15 H 3.507267 4.109496 4.421740 2.753589 2.514183 16 H 4.837743 4.405148 5.305553 3.482542 3.735342 11 12 13 14 15 11 H 0.000000 12 C 2.137157 0.000000 13 C 3.301327 1.316005 0.000000 14 H 2.436214 1.076630 2.072937 0.000000 15 H 3.674717 2.090930 1.073607 3.040933 0.000000 16 H 4.188497 2.092467 1.073669 2.417895 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): 4.8741416 2.8868441 2.0531913 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 223.3467834232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689125124 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.002519631 -0.000534252 -0.000024104 2 1 0.000319507 -0.000013998 0.000014346 3 1 0.000252570 -0.000129544 0.000015300 4 6 0.000595352 -0.000023782 -0.000203301 5 6 -0.000215511 0.000552235 -0.000574755 6 1 -0.000042604 -0.000037097 -0.000024900 7 1 -0.000076348 0.000123227 0.000012026 8 1 -0.000046269 0.000062367 -0.000151544 9 6 0.000215796 0.000552107 0.000574762 10 1 0.000076412 0.000123187 -0.000012023 11 1 0.000046301 0.000062339 0.000151544 12 6 -0.000595373 -0.000023486 0.000203306 13 6 -0.002519898 -0.000532938 0.000024091 14 1 0.000042581 -0.000037122 0.000024899 15 1 -0.000319510 -0.000013830 -0.000014345 16 1 -0.000252637 -0.000129413 -0.000015302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519898 RMS 0.000575538 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 = 0.021377574 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16892 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688854 1.154642 -0.330353 2 1 0 1.286800 1.342439 -1.308086 3 1 0 2.229864 1.962344 0.125314 4 6 0 1.520198 0.000037 0.278055 5 6 0 0.726958 -1.153403 -0.282583 6 1 0 1.924874 -0.147731 1.264805 7 1 0 0.686805 -1.094521 -1.364429 8 1 0 1.204663 -2.091790 -0.019786 9 6 0 -0.727558 -1.153030 0.282562 10 1 0 -0.687374 -1.094187 1.364409 11 1 0 -1.205752 -2.091162 0.019749 12 6 0 -1.520197 0.000834 -0.278056 13 6 0 -1.688253 1.155515 0.330375 14 1 0 -1.924948 -0.146706 -1.264809 15 1 0 -1.286103 1.343084 1.308112 16 1 0 -2.228843 1.963506 -0.125279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073721 0.000000 3 H 1.073642 1.824360 0.000000 4 C 1.315948 2.091019 2.092272 0.000000 5 C 2.500920 2.755777 3.483244 1.507969 0.000000 6 H 2.072779 3.040973 2.417411 1.076696 2.200179 7 H 2.670608 2.510367 3.734272 2.142511 1.084191 8 H 3.297001 3.668841 4.184267 2.136355 1.085280 9 C 3.397067 3.579827 4.298444 2.526260 1.560451 10 H 3.684550 4.120284 4.403182 2.692743 2.171733 11 H 4.363091 4.445849 5.314651 3.445379 2.169369 12 C 3.410574 3.277209 4.251257 3.090834 2.526260 13 C 3.441135 3.401534 4.005579 3.410575 3.397068 14 H 3.953009 3.540445 4.862407 3.777697 3.001802 15 H 3.401536 3.669377 3.760920 3.277212 3.579829 16 H 4.005579 3.760918 4.465744 4.251258 4.298445 6 7 8 9 10 6 H 0.000000 7 H 3.056485 0.000000 8 H 2.438902 1.752366 0.000000 9 C 3.001803 2.171733 2.169369 0.000000 10 H 2.780205 3.055311 2.547746 1.084191 0.000000 11 H 3.889461 2.547746 2.410739 1.085280 1.752366 12 C 3.777698 2.692743 3.445379 1.507969 2.142511 13 C 3.953011 3.684551 4.363091 2.500920 2.670608 14 H 4.606526 2.780203 3.889460 2.200179 3.056485 15 H 3.540449 4.120286 4.445851 2.755777 2.510366 16 H 4.862409 4.403183 5.314651 3.483244 3.734272 11 12 13 14 15 11 H 0.000000 12 C 2.136355 0.000000 13 C 3.297000 1.315948 0.000000 14 H 2.438902 1.076696 2.072779 0.000000 15 H 3.668840 2.091019 1.073721 3.040973 0.000000 16 H 4.184267 2.092272 1.073642 2.417411 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): 4.9057257 2.8370087 2.0349629 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 222.9909818659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689504676 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.002127229 -0.000514294 -0.000057318 2 1 0.000278452 -0.000027003 0.000017076 3 1 0.000209498 -0.000113480 0.000007291 4 6 0.000493075 0.000043187 -0.000175912 5 6 -0.000165794 0.000471442 -0.000444637 6 1 -0.000043696 -0.000017124 -0.000027135 7 1 -0.000057246 0.000099385 0.000016206 8 1 -0.000040489 0.000057174 -0.000118371 9 6 0.000166038 0.000471342 0.000444643 10 1 0.000057298 0.000099354 -0.000016204 11 1 0.000040519 0.000057150 0.000118371 12 6 -0.000493060 0.000043431 0.000175917 13 6 -0.002127488 -0.000513186 0.000057307 14 1 0.000043684 -0.000017149 0.000027134 15 1 -0.000278463 -0.000026857 -0.000017076 16 1 -0.000209556 -0.000113372 -0.000007292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127488 RMS 0.000486779 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 = 0.024990160 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.48319 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715932 1.149652 -0.332269 2 1 0 1.325720 1.340862 -1.314244 3 1 0 2.263788 1.950702 0.126884 4 6 0 1.525772 -0.001127 0.276930 5 6 0 0.724774 -1.147241 -0.287540 6 1 0 1.919651 -0.152133 1.267621 7 1 0 0.678094 -1.080065 -1.368656 8 1 0 1.201870 -2.088815 -0.034959 9 6 0 -0.725371 -1.146869 0.287519 10 1 0 -0.678656 -1.079736 1.368636 11 1 0 -1.202957 -2.088190 0.034921 12 6 0 -1.525771 -0.000328 -0.276930 13 6 0 -1.715334 1.150539 0.332290 14 1 0 -1.919728 -0.151110 -1.267624 15 1 0 -1.325024 1.341528 1.314269 16 1 0 -2.262773 1.951882 -0.126848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073826 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315894 2.091122 2.092085 0.000000 5 C 2.502021 2.757883 3.483900 1.507912 0.000000 6 H 2.072629 3.041022 2.416945 1.076760 2.199203 7 H 2.668865 2.506645 3.733177 2.142572 1.084206 8 H 3.292465 3.662595 4.179900 2.135563 1.085348 9 C 3.408534 3.600198 4.307646 2.525961 1.560004 10 H 3.687452 4.132150 4.402667 2.686023 2.171886 11 H 4.374741 4.469099 5.323478 3.443887 2.169219 12 C 3.440081 3.317501 4.281395 3.101399 2.525961 13 C 3.495029 3.463424 4.063972 3.440082 3.408535 14 H 3.973021 3.572267 4.885087 3.778837 2.991026 15 H 3.463426 3.733032 3.828909 3.317504 3.600199 16 H 4.063972 3.828908 4.533667 4.281396 4.307647 6 7 8 9 10 6 H 0.000000 7 H 3.058181 0.000000 8 H 2.441856 1.752332 0.000000 9 C 2.991027 2.171886 2.169219 0.000000 10 H 2.760770 3.055084 2.554349 1.084206 0.000000 11 H 3.875377 2.554349 2.405841 1.085348 1.752332 12 C 3.778838 2.686023 3.443887 1.507912 2.142572 13 C 3.973024 3.687453 4.374742 2.502022 2.668865 14 H 4.600903 2.760769 3.875376 2.199203 3.058181 15 H 3.572270 4.132152 4.469101 2.757883 2.506644 16 H 4.885089 4.402668 5.323479 3.483900 3.733176 11 12 13 14 15 11 H 0.000000 12 C 2.135563 0.000000 13 C 3.292464 1.315894 0.000000 14 H 2.441857 1.076760 2.072629 0.000000 15 H 3.662594 2.091122 1.073826 3.041022 0.000000 16 H 4.179900 2.092085 1.073615 2.416945 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): 4.9389281 2.7879623 2.0169122 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 222.6412119025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823070 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.001774346 -0.000497441 -0.000090491 2 1 0.000241676 -0.000039921 0.000020672 3 1 0.000171971 -0.000097221 0.000000167 4 6 0.000400590 0.000109322 -0.000148821 5 6 -0.000119797 0.000395575 -0.000324162 6 1 -0.000045066 0.000002344 -0.000030197 7 1 -0.000040146 0.000077049 0.000016692 8 1 -0.000033204 0.000049693 -0.000087136 9 6 0.000120001 0.000395503 0.000324167 10 1 0.000040186 0.000077028 -0.000016691 11 1 0.000033230 0.000049673 0.000087136 12 6 -0.000400539 0.000109520 0.000148826 13 6 -0.001774598 -0.000496516 0.000090481 14 1 0.000045065 0.000002319 0.000030196 15 1 -0.000241694 -0.000039794 -0.000020671 16 1 -0.000172021 -0.000097132 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774598 RMS 0.000408034 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 = 0.029706028 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79742 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743136 1.144133 -0.335143 2 1 0 1.365858 1.337180 -1.321913 3 1 0 2.297232 1.939127 0.126973 4 6 0 1.530937 -0.001662 0.276066 5 6 0 0.722898 -1.141124 -0.291678 6 1 0 1.912982 -0.154365 1.271191 7 1 0 0.670868 -1.066767 -1.372095 8 1 0 1.199204 -2.085488 -0.047878 9 6 0 -0.723492 -1.140753 0.291657 10 1 0 -0.671423 -1.066442 1.372075 11 1 0 -1.200289 -2.084864 0.047841 12 6 0 -1.530937 -0.000860 -0.276066 13 6 0 -1.742541 1.145034 0.335164 14 1 0 -1.913061 -0.153346 -1.271195 15 1 0 -1.365164 1.337866 1.321938 16 1 0 -2.296223 1.940324 -0.126938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091240 2.091912 0.000000 5 C 2.503034 2.759850 3.484501 1.507858 0.000000 6 H 2.072500 3.041092 2.416525 1.076824 2.198307 7 H 2.667041 2.502896 3.731978 2.142569 1.084222 8 H 3.287679 3.655898 4.175376 2.134788 1.085415 9 C 3.420210 3.620655 4.317123 2.525910 1.559591 10 H 3.692063 4.145538 4.404161 2.680556 2.172046 11 H 4.385983 4.491294 5.332112 3.442588 2.169001 12 C 3.469014 3.357911 4.310553 3.111258 2.525910 13 C 3.549544 3.527743 4.122341 3.469015 3.420211 14 H 3.990918 3.602159 4.905088 3.778644 2.980510 15 H 3.527744 3.801108 3.899051 3.357913 3.620656 16 H 4.122341 3.899049 4.600468 4.310554 4.317124 6 7 8 9 10 6 H 0.000000 7 H 3.059785 0.000000 8 H 2.445129 1.752278 0.000000 9 C 2.980511 2.172046 2.169001 0.000000 10 H 2.742483 3.054867 2.560072 1.084222 0.000000 11 H 3.862107 2.560072 2.401401 1.085416 1.752278 12 C 3.778644 2.680556 3.442588 1.507858 2.142569 13 C 3.990920 3.692064 4.385984 2.503034 2.667040 14 H 4.593728 2.742482 3.862106 2.198307 3.059785 15 H 3.602162 4.145539 4.491295 2.759850 2.502896 16 H 4.905089 4.404162 5.332112 3.484501 3.731978 11 12 13 14 15 11 H 0.000000 12 C 2.134787 0.000000 13 C 3.287679 1.315846 0.000000 14 H 2.445130 1.076824 2.072500 0.000000 15 H 3.655898 2.091240 1.073928 3.041092 0.000000 16 H 4.175375 2.091912 1.073587 2.416525 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): 4.9736447 2.7398194 1.9991095 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 222.2979983204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087676 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.001459484 -0.000485413 -0.000119914 2 1 0.000210118 -0.000053181 0.000027545 3 1 0.000139862 -0.000080659 -0.000005266 4 6 0.000317029 0.000174639 -0.000124421 5 6 -0.000079745 0.000325313 -0.000218348 6 1 -0.000047738 0.000021566 -0.000036201 7 1 -0.000025756 0.000056827 0.000014089 8 1 -0.000024865 0.000040411 -0.000059098 9 6 0.000079912 0.000325264 0.000218353 10 1 0.000025785 0.000056813 -0.000014087 11 1 0.000024887 0.000040396 0.000059098 12 6 -0.000316942 0.000174794 0.000124426 13 6 -0.001459731 -0.000484653 0.000119904 14 1 0.000047747 0.000021539 0.000036200 15 1 -0.000210144 -0.000053070 -0.000027544 16 1 -0.000139903 -0.000080586 0.000005264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459731 RMS 0.000339985 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 = 0.036913377 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11159 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770350 1.138029 -0.339209 2 1 0 1.407404 1.330859 -1.331494 3 1 0 2.329853 1.927823 0.125233 4 6 0 1.535468 -0.001377 0.275552 5 6 0 0.721415 -1.135172 -0.294804 6 1 0 1.904308 -0.153782 1.275765 7 1 0 0.665476 -1.055079 -1.374634 8 1 0 1.196835 -2.081824 -0.057934 9 6 0 -0.722006 -1.134801 0.294784 10 1 0 -0.666025 -1.054757 1.374615 11 1 0 -1.197919 -2.081201 0.057897 12 6 0 -1.535469 -0.000572 -0.275552 13 6 0 -1.769758 1.138944 0.339230 14 1 0 -1.904387 -0.152767 -1.275769 15 1 0 -1.406713 1.331567 1.331518 16 1 0 -2.328850 1.929038 -0.125198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824645 0.000000 4 C 1.315806 2.091375 2.091759 0.000000 5 C 2.503932 2.761633 3.485031 1.507806 0.000000 6 H 2.072405 3.041196 2.416174 1.076892 2.197510 7 H 2.665065 2.499004 3.730611 2.142496 1.084240 8 H 3.282603 3.648657 4.170677 2.134044 1.085487 9 C 3.432134 3.641243 4.326923 2.526106 1.559191 10 H 3.698841 4.160925 4.408177 2.676588 2.172192 11 H 4.396789 4.512235 5.340598 3.441576 2.168689 12 C 3.496985 3.398268 4.338208 3.119995 2.526106 13 C 3.604531 3.594789 4.180304 3.496986 3.432134 14 H 4.005869 3.629354 4.921427 3.776522 2.970226 15 H 3.594790 3.874389 3.971470 3.398269 3.641244 16 H 4.180303 3.971468 4.665429 4.338209 4.326923 6 7 8 9 10 6 H 0.000000 7 H 3.061317 0.000000 8 H 2.448799 1.752212 0.000000 9 C 2.970227 2.172192 2.168689 0.000000 10 H 2.725461 3.054712 2.564627 1.084240 0.000000 11 H 3.849930 2.564627 2.397554 1.085487 1.752212 12 C 3.776523 2.676588 3.441576 1.507806 2.142496 13 C 4.005871 3.698842 4.396789 2.503932 2.665065 14 H 4.584374 2.725460 3.849929 2.197510 3.061317 15 H 3.629356 4.160926 4.512236 2.761633 2.499003 16 H 4.921429 4.408177 5.340598 3.485031 3.730611 11 12 13 14 15 11 H 0.000000 12 C 2.134044 0.000000 13 C 3.282603 1.315806 0.000000 14 H 2.448799 1.076892 2.072405 0.000000 15 H 3.648657 2.091375 1.074031 3.041196 0.000000 16 H 4.170677 2.091759 1.073557 2.416174 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): 5.0096142 2.6929094 1.9817218 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 221.9639909915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306391 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.001182740 -0.000479629 -0.000142911 2 1 0.000184622 -0.000067231 0.000040886 3 1 0.000113204 -0.000063984 -0.000008812 4 6 0.000244491 0.000238731 -0.000104548 5 6 -0.000047032 0.000261560 -0.000130103 6 1 -0.000052274 0.000040768 -0.000048113 7 1 -0.000014354 0.000039183 0.000009592 8 1 -0.000016272 0.000030195 -0.000035142 9 6 0.000047166 0.000261531 0.000130107 10 1 0.000014374 0.000039175 -0.000009591 11 1 0.000016288 0.000030186 0.000035143 12 6 -0.000244369 0.000238850 0.000104553 13 6 -0.001182986 -0.000479013 0.000142902 14 1 0.000052294 0.000040738 0.000048112 15 1 -0.000184655 -0.000067133 -0.000040886 16 1 -0.000113237 -0.000063925 0.000008811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182986 RMS 0.000283784 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 = 0.049249283 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.42568 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797339 1.131309 -0.344648 2 1 0 1.450412 1.321395 -1.343289 3 1 0 2.361149 1.917050 0.121391 4 6 0 1.539093 -0.000083 0.275454 5 6 0 0.720400 -1.129535 -0.296746 6 1 0 1.893040 -0.149726 1.281528 7 1 0 0.662225 -1.045494 -1.376184 8 1 0 1.194956 -2.077863 -0.064537 9 6 0 -0.720987 -1.129165 0.296726 10 1 0 -0.662769 -1.045173 1.376165 11 1 0 -1.196037 -2.077241 0.064500 12 6 0 -1.539093 0.000724 -0.275454 13 6 0 -1.796751 1.132238 0.344669 14 1 0 -1.893117 -0.148717 -1.281531 15 1 0 -1.449725 1.322125 1.343313 16 1 0 -2.360151 1.918280 -0.121356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074139 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315776 2.091530 2.091628 0.000000 5 C 2.504697 2.763191 3.485480 1.507758 0.000000 6 H 2.072356 3.041345 2.415907 1.076967 2.196829 7 H 2.662897 2.494891 3.729040 2.142356 1.084267 8 H 3.277211 3.640799 4.165801 2.133353 1.085564 9 C 3.444281 3.661948 4.337018 2.526508 1.558783 10 H 3.708154 4.178709 4.415122 2.674318 2.172304 11 H 4.407097 4.531698 5.348941 3.440934 2.168266 12 C 3.523463 3.438253 4.363677 3.127096 2.526508 13 C 3.659596 3.664566 4.237205 3.523464 3.444282 14 H 4.016925 3.652975 4.932987 3.771785 2.960114 15 H 3.664567 3.953306 4.045960 3.438254 3.661949 16 H 4.237205 4.045959 4.727537 4.363678 4.337019 6 7 8 9 10 6 H 0.000000 7 H 3.062799 0.000000 8 H 2.452942 1.752143 0.000000 9 C 2.960114 2.172304 2.168266 0.000000 10 H 2.709786 3.054675 2.567725 1.084267 0.000000 11 H 3.839124 2.567725 2.394472 1.085564 1.752143 12 C 3.771785 2.674318 3.440934 1.507758 2.142356 13 C 4.016926 3.708155 4.407097 2.504697 2.662897 14 H 4.572118 2.709786 3.839123 2.196829 3.062799 15 H 3.652977 4.178710 4.531699 2.763191 2.494891 16 H 4.932988 4.415123 5.348941 3.485480 3.729039 11 12 13 14 15 11 H 0.000000 12 C 2.133353 0.000000 13 C 3.277211 1.315776 0.000000 14 H 2.452942 1.076967 2.072356 0.000000 15 H 3.640798 2.091530 1.074139 3.041345 0.000000 16 H 4.165801 2.091628 1.073527 2.415907 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): 5.0463936 2.6477671 1.9649996 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 221.6437552926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487549 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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= 100147 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 0.000945236 -0.000480181 -0.000158279 2 1 0.000165662 -0.000082205 0.000063917 3 1 0.000091856 -0.000047879 -0.000011040 4 6 0.000186435 0.000299916 -0.000089967 5 6 -0.000022089 0.000205196 -0.000060544 6 1 -0.000058802 0.000059830 -0.000069032 7 1 -0.000005772 0.000024496 0.000005129 8 1 -0.000008587 0.000020495 -0.000015899 9 6 0.000022195 0.000205182 0.000060547 10 1 0.000005784 0.000024493 -0.000005129 11 1 0.000008598 0.000020490 0.000015899 12 6 -0.000186280 0.000300006 0.000089973 13 6 -0.000945484 -0.000479689 0.000158270 14 1 0.000058832 0.000059796 0.000069031 15 1 -0.000165703 -0.000082116 -0.000063916 16 1 -0.000091881 -0.000047832 0.000011039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945484 RMS 0.000240702 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 = 0.070488642 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73969 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823771 1.123999 -0.351503 2 1 0 1.494683 1.308471 -1.357333 3 1 0 2.390564 1.907069 0.115345 4 6 0 1.541572 0.002358 0.275786 5 6 0 0.719897 -1.124368 -0.297398 6 1 0 1.878776 -0.141723 1.288488 7 1 0 0.661296 -1.038432 -1.376701 8 1 0 1.193728 -2.073667 -0.067276 9 6 0 -0.720482 -1.123998 0.297377 10 1 0 -0.661836 -1.038113 1.376683 11 1 0 -1.194807 -2.073047 0.067238 12 6 0 -1.541570 0.003166 -0.275786 13 6 0 -1.823186 1.124942 0.351524 14 1 0 -1.878849 -0.140721 -1.288491 15 1 0 -1.494002 1.309224 1.357357 16 1 0 -2.389571 1.908315 -0.115311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.073499 1.824747 0.000000 4 C 1.315753 2.091700 2.091519 0.000000 5 C 2.505318 2.764500 3.485842 1.507713 0.000000 6 H 2.072354 3.041539 2.415728 1.077048 2.196275 7 H 2.660543 2.490555 3.727271 2.142159 1.084304 8 H 3.271515 3.632311 4.160772 2.132737 1.085652 9 C 3.456554 3.682653 4.347311 2.527060 1.558349 10 H 3.720161 4.199032 4.425179 2.673865 2.172366 11 H 4.416816 4.549442 5.357100 3.440722 2.167728 12 C 3.547889 3.477412 4.386286 3.132091 2.527060 13 C 3.714100 3.736593 4.292224 3.547890 3.456554 14 H 4.023289 3.672276 4.938834 3.763869 2.950137 15 H 3.736593 4.037546 4.121876 3.477413 3.682653 16 H 4.292224 4.121876 4.785697 4.386287 4.347311 6 7 8 9 10 6 H 0.000000 7 H 3.064243 0.000000 8 H 2.457599 1.752082 0.000000 9 C 2.950137 2.172365 2.167728 0.000000 10 H 2.695552 3.054800 2.569145 1.084304 0.000000 11 H 3.829932 2.569145 2.392320 1.085652 1.752082 12 C 3.763869 2.673865 3.440722 1.507713 2.142159 13 C 4.023290 3.720161 4.416816 2.505318 2.660543 14 H 4.556377 2.695552 3.829931 2.196275 3.064243 15 H 3.672277 4.199033 4.549442 2.764500 2.490555 16 H 4.938835 4.425179 5.357100 3.485842 3.727271 11 12 13 14 15 11 H 0.000000 12 C 2.132737 0.000000 13 C 3.271515 1.315753 0.000000 14 H 2.457599 1.077048 2.072354 0.000000 15 H 3.632310 2.091700 1.074254 3.041539 0.000000 16 H 4.160772 2.091519 1.073499 2.415728 1.824747 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): 5.0834260 2.6050256 1.9492193 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 221.3427697018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639496 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 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= 100147 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 0.000748206 -0.000484602 -0.000166367 2 1 0.000152879 -0.000097346 0.000097684 3 1 0.000075086 -0.000033576 -0.000013063 4 6 0.000145161 0.000354276 -0.000080230 5 6 -0.000004313 0.000156806 -0.000009372 6 1 -0.000066849 0.000077845 -0.000100162 7 1 0.000000529 0.000013040 0.000003077 8 1 -0.000003185 0.000013289 -0.000001760 9 6 0.000004394 0.000156803 0.000009374 10 1 -0.000000522 0.000013040 -0.000003077 11 1 0.000003192 0.000013287 0.000001760 12 6 -0.000144978 0.000354345 0.000080237 13 6 -0.000748457 -0.000484213 0.000166358 14 1 0.000066888 0.000077807 0.000100161 15 1 -0.000152928 -0.000097264 -0.000097683 16 1 -0.000075103 -0.000033537 0.000013063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748457 RMS 0.000211177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103408784 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05366 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849317 1.116176 -0.359630 2 1 0 1.539783 1.292111 -1.373292 3 1 0 2.417689 1.898055 0.107238 4 6 0 1.542788 0.005969 0.276487 5 6 0 0.719898 -1.119775 -0.296782 6 1 0 1.861483 -0.129688 1.296410 7 1 0 0.662633 -1.034074 -1.376226 8 1 0 1.193226 -2.069307 -0.066114 9 6 0 -0.720481 -1.119406 0.296762 10 1 0 -0.663171 -1.033754 1.376208 11 1 0 -1.194303 -2.068687 0.066076 12 6 0 -1.542785 0.006777 -0.276487 13 6 0 -1.848736 1.117132 0.359650 14 1 0 -1.861550 -0.128695 -1.296412 15 1 0 -1.539111 1.292887 1.373315 16 1 0 -2.416701 1.899315 -0.107203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074372 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091875 2.091431 0.000000 5 C 2.505796 2.765552 3.486119 1.507676 0.000000 6 H 2.072388 3.041761 2.415623 1.077131 2.195849 7 H 2.658056 2.486068 3.725354 2.141921 1.084354 8 H 3.265564 3.623251 4.155637 2.132215 1.085752 9 C 3.468795 3.703145 4.357648 2.527700 1.557879 10 H 3.734692 4.221658 4.438184 2.675195 2.172366 11 H 4.425855 4.565300 5.364999 3.440950 2.167086 12 C 3.569879 3.515293 4.405624 3.134732 2.527700 13 C 3.767354 3.809956 4.344644 3.569879 3.468795 14 H 4.024649 3.686959 4.938606 3.752555 2.940302 15 H 3.809956 4.125946 4.198266 3.515294 3.703146 16 H 4.344644 4.198266 4.839143 4.405625 4.357648 6 7 8 9 10 6 H 0.000000 7 H 3.065639 0.000000 8 H 2.462755 1.752036 0.000000 9 C 2.940302 2.172366 2.167086 0.000000 10 H 2.682831 3.055102 2.568827 1.084354 0.000000 11 H 3.822468 2.568827 2.391185 1.085752 1.752036 12 C 3.752555 2.675195 3.440950 1.507676 2.141921 13 C 4.024650 3.734692 4.425856 2.505796 2.658056 14 H 4.536927 2.682831 3.822468 2.195849 3.065639 15 H 3.686960 4.221659 4.565300 2.765552 2.486068 16 H 4.938607 4.438185 5.364999 3.486119 3.725354 11 12 13 14 15 11 H 0.000000 12 C 2.132215 0.000000 13 C 3.265564 1.315737 0.000000 14 H 2.462755 1.077131 2.072388 0.000000 15 H 3.623251 2.091875 1.074372 3.041761 0.000000 16 H 4.155637 2.091431 1.073474 2.415623 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): 5.1202412 2.5651867 1.9345803 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 221.0655490485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769837 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-06 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.02D-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= 100147 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 0.000591467 -0.000488513 -0.000168504 2 1 0.000144671 -0.000110844 0.000139042 3 1 0.000061778 -0.000022404 -0.000015875 4 6 0.000119838 0.000396835 -0.000074171 5 6 0.000007700 0.000116636 0.000025152 6 1 -0.000075054 0.000093099 -0.000138801 7 1 0.000005208 0.000004822 0.000005059 8 1 -0.000000959 0.000010149 0.000007353 9 6 -0.000007640 0.000116640 -0.000025150 10 1 -0.000005206 0.000004825 -0.000005059 11 1 0.000000964 0.000010149 -0.000007352 12 6 -0.000119632 0.000396892 0.000074178 13 6 -0.000591721 -0.000488206 0.000168495 14 1 0.000075101 0.000093056 0.000138800 15 1 -0.000144728 -0.000110765 -0.000139042 16 1 -0.000061790 -0.000022372 0.000015875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591721 RMS 0.000193587 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 = 0.146508890 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.36765 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873796 1.107942 -0.368724 2 1 0 1.585227 1.272680 -1.390538 3 1 0 2.442442 1.890017 0.097433 4 6 0 1.542800 0.010646 0.277425 5 6 0 0.720332 -1.115767 -0.295063 6 1 0 1.841511 -0.113977 1.304859 7 1 0 0.665931 -1.032259 -1.374888 8 1 0 1.193402 -2.064833 -0.061459 9 6 0 -0.720913 -1.115397 0.295043 10 1 0 -0.666468 -1.031937 1.374869 11 1 0 -1.194476 -2.064213 0.061422 12 6 0 -1.542795 0.011454 -0.277425 13 6 0 -1.873220 1.108911 0.368744 14 1 0 -1.841570 -0.112994 -1.304861 15 1 0 -1.584565 1.273479 1.390561 16 1 0 -2.441458 1.891290 -0.097399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092040 2.091360 0.000000 5 C 2.506150 2.766367 3.486323 1.507648 0.000000 6 H 2.072440 3.041983 2.415571 1.077209 2.195536 7 H 2.655516 2.481551 3.723361 2.141655 1.084414 8 H 3.259425 3.613720 4.150445 2.131792 1.085861 9 C 3.480853 3.723221 4.367880 2.528375 1.557374 10 H 3.751286 4.246041 4.453648 2.678102 2.172307 11 H 4.434173 4.579279 5.372561 3.441567 2.166362 12 C 3.589389 3.551652 4.421722 3.135085 2.528375 13 C 3.818899 3.883651 4.394163 3.589390 3.480853 14 H 4.021317 3.697347 4.932671 3.738032 2.930629 15 H 3.883651 4.216882 4.274235 3.551652 3.723221 16 H 4.394163 4.274234 4.887785 4.421723 4.367880 6 7 8 9 10 6 H 0.000000 7 H 3.066965 0.000000 8 H 2.468342 1.752007 0.000000 9 C 2.930629 2.172307 2.166362 0.000000 10 H 2.671613 3.055560 2.566911 1.084414 0.000000 11 H 3.816645 2.566911 2.391038 1.085861 1.752007 12 C 3.738032 2.678102 3.441567 1.507648 2.141655 13 C 4.021317 3.751286 4.434173 2.506150 2.655516 14 H 4.513948 2.671613 3.816645 2.195536 3.066965 15 H 3.697347 4.246042 4.579279 2.766367 2.481551 16 H 4.932672 4.453649 5.372561 3.486323 3.723361 11 12 13 14 15 11 H 0.000000 12 C 2.131792 0.000000 13 C 3.259425 1.315723 0.000000 14 H 2.468342 1.077209 2.072440 0.000000 15 H 3.613720 2.092040 1.074483 3.041983 0.000000 16 H 4.150445 2.091360 1.073453 2.415571 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): 5.1566876 2.5283933 1.9211145 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 220.8137842538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884706 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-04 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 9.50D-09. 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= 100147 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 0.000471932 -0.000488441 -0.000166061 2 1 0.000138565 -0.000120744 0.000181624 3 1 0.000051024 -0.000014951 -0.000019605 4 6 0.000106816 0.000424750 -0.000070826 5 6 0.000015548 0.000084726 0.000046140 6 1 -0.000081542 0.000103964 -0.000179019 7 1 0.000008725 -0.000000531 0.000010676 8 1 -0.000001624 0.000011044 0.000012216 9 6 -0.000015505 0.000084735 -0.000046139 10 1 -0.000008726 -0.000000527 -0.000010676 11 1 0.000001630 0.000011044 -0.000012216 12 6 -0.000106595 0.000424802 0.000070833 13 6 -0.000472185 -0.000488196 0.000166052 14 1 0.000081596 0.000103918 0.000179019 15 1 -0.000138628 -0.000120668 -0.000181624 16 1 -0.000051032 -0.000014925 0.000019605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488441 RMS 0.000184301 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 = 0.193656213 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.68173 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897230 1.099385 -0.378431 2 1 0 1.630666 1.250721 -1.408366 3 1 0 2.465078 1.882811 0.086389 4 6 0 1.541796 0.016205 0.278441 5 6 0 0.721094 -1.112260 -0.292488 6 1 0 1.819420 -0.095215 1.313346 7 1 0 0.670738 -1.032569 -1.372863 8 1 0 1.194124 -2.060264 -0.054010 9 6 0 -0.721673 -1.111890 0.292468 10 1 0 -0.671275 -1.032245 1.372844 11 1 0 -1.195196 -2.059643 0.053973 12 6 0 -1.541788 0.017013 -0.278440 13 6 0 -1.896658 1.100366 0.378451 14 1 0 -1.819469 -0.094244 -1.313348 15 1 0 -1.630015 1.251544 1.408389 16 1 0 -2.464098 1.884096 -0.086354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074581 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092186 2.091304 0.000000 5 C 2.506403 2.766981 3.486471 1.507629 0.000000 6 H 2.072495 3.042185 2.415551 1.077274 2.195314 7 H 2.653000 2.477123 3.721359 2.141372 1.084479 8 H 3.253151 3.603813 4.145224 2.131461 1.085974 9 C 3.492635 3.742762 4.377909 2.529049 1.556840 10 H 3.769354 4.271533 4.470932 2.682285 2.172194 11 H 4.441794 4.591562 5.379740 3.442479 2.165580 12 C 3.606712 3.586535 4.435006 3.133466 2.529049 13 C 3.868650 3.956935 4.440975 3.606712 3.492635 14 H 4.014059 3.704239 4.921926 3.720765 2.921125 15 H 3.956935 4.308846 4.349250 3.586535 3.742762 16 H 4.440975 4.349249 4.932202 4.435006 4.377909 6 7 8 9 10 6 H 0.000000 7 H 3.068195 0.000000 8 H 2.474283 1.751988 0.000000 9 C 2.921125 2.172194 2.165580 0.000000 10 H 2.661790 3.056125 2.563678 1.084479 0.000000 11 H 3.812205 2.563678 2.391758 1.085974 1.751988 12 C 3.720765 2.682285 3.442479 1.507629 2.141372 13 C 4.014059 3.769354 4.441794 2.506403 2.653000 14 H 4.487876 2.661790 3.812205 2.195314 3.068195 15 H 3.704240 4.271533 4.591562 2.766981 2.477123 16 H 4.921926 4.470932 5.379740 3.486471 3.721359 11 12 13 14 15 11 H 0.000000 12 C 2.131461 0.000000 13 C 3.253151 1.315710 0.000000 14 H 2.474283 1.077274 2.072495 0.000000 15 H 3.603813 2.092186 1.074581 3.042185 0.000000 16 H 4.145224 2.091304 1.073436 2.415551 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): 5.1929938 2.4943987 1.9086839 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 220.5859612981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988470 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-04 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.000383294 -0.000483852 -0.000159975 2 1 0.000132434 -0.000126147 0.000219687 3 1 0.000042397 -0.000010731 -0.000023602 4 6 0.000101829 0.000439209 -0.000069777 5 6 0.000020487 0.000060686 0.000057367 6 1 -0.000084939 0.000109921 -0.000215286 7 1 0.000011259 -0.000003679 0.000017931 8 1 -0.000003960 0.000014439 0.000014085 9 6 -0.000020456 0.000060698 -0.000057366 10 1 -0.000011261 -0.000003673 -0.000017932 11 1 0.000003968 0.000014437 -0.000014085 12 6 -0.000101600 0.000439258 0.000069785 13 6 -0.000383545 -0.000483654 0.000159966 14 1 0.000084995 0.000109872 0.000215286 15 1 -0.000132499 -0.000126073 -0.000219688 16 1 -0.000042402 -0.000010710 0.000023601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483852 RMS 0.000179451 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 = 0.238223194 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99590 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919781 1.090559 -0.388441 2 1 0 1.675935 1.226768 -1.426173 3 1 0 2.486031 1.876217 0.074522 4 6 0 1.540012 0.022454 0.279388 5 6 0 0.722077 -1.109131 -0.289313 6 1 0 1.795779 -0.074066 1.321449 7 1 0 0.676594 -1.034500 -1.370330 8 1 0 1.195232 -2.055589 -0.044511 9 6 0 -0.722655 -1.108760 0.289293 10 1 0 -0.677133 -1.034173 1.370311 11 1 0 -1.196302 -2.054967 0.044474 12 6 0 -1.540000 0.023261 -0.279387 13 6 0 -1.919213 1.091551 0.388461 14 1 0 -1.795817 -0.073107 -1.321451 15 1 0 -1.675297 1.227614 1.426195 16 1 0 -2.485054 1.877512 -0.074488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824863 0.000000 4 C 1.315700 2.092315 2.091258 0.000000 5 C 2.506583 2.767439 3.486576 1.507621 0.000000 6 H 2.072547 3.042361 2.415549 1.077323 2.195165 7 H 2.650565 2.472880 3.719400 2.141077 1.084544 8 H 3.246769 3.593596 4.139980 2.131208 1.086088 9 C 3.504111 3.761748 4.387696 2.529704 1.556289 10 H 3.788358 4.297569 4.489437 2.687434 2.172040 11 H 4.448789 4.602427 5.386528 3.443585 2.164763 12 C 3.622306 3.620191 4.446079 3.130288 2.529704 13 C 3.916817 4.029426 4.485581 3.622306 3.504111 14 H 4.003785 3.708599 4.907426 3.701293 2.911777 15 H 4.029426 4.400768 4.423161 3.620191 3.761748 16 H 4.485581 4.423161 4.973318 4.446079 4.387696 6 7 8 9 10 6 H 0.000000 7 H 3.069313 0.000000 8 H 2.480512 1.751971 0.000000 9 C 2.911777 2.172040 2.164763 0.000000 10 H 2.653203 3.056745 2.559445 1.084544 0.000000 11 H 3.808830 2.559445 2.393189 1.086088 1.751971 12 C 3.701293 2.687434 3.443585 1.507621 2.141077 13 C 4.003785 3.788358 4.448789 2.506583 2.650565 14 H 4.459202 2.653202 3.808830 2.195165 3.069313 15 H 3.708599 4.297570 4.602427 2.767439 2.472880 16 H 4.907426 4.489437 5.386528 3.486576 3.719400 11 12 13 14 15 11 H 0.000000 12 C 2.131208 0.000000 13 C 3.246769 1.315700 0.000000 14 H 2.480512 1.077323 2.072547 0.000000 15 H 3.593596 2.092315 1.074664 3.042361 0.000000 16 H 4.139979 2.091258 1.073421 2.415549 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): 5.2296333 2.4627339 1.8970591 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 220.3785590797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691083935 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 9.15D-09. 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= 100147 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 0.000317590 -0.000476219 -0.000150916 2 1 0.000125190 -0.000127402 0.000250716 3 1 0.000035672 -0.000008707 -0.000027133 4 6 0.000101661 0.000443915 -0.000070799 5 6 0.000023364 0.000043432 0.000062237 6 1 -0.000084925 0.000111579 -0.000245047 7 1 0.000012894 -0.000005315 0.000024878 8 1 -0.000006730 0.000018582 0.000014164 9 6 -0.000023342 0.000043445 -0.000062236 10 1 -0.000012897 -0.000005308 -0.000024878 11 1 0.000006739 0.000018579 -0.000014164 12 6 -0.000101430 0.000443966 0.000070807 13 6 -0.000317838 -0.000476056 0.000150907 14 1 0.000084983 0.000111530 0.000245048 15 1 -0.000125256 -0.000127332 -0.000250717 16 1 -0.000035677 -0.000008689 0.000027133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476219 RMS 0.000176434 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 = 0.276885459 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31013 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941656 1.081489 -0.398523 2 1 0 1.720993 1.201246 -1.443518 3 1 0 2.505752 1.870016 0.062154 4 6 0 1.537664 0.029232 0.280153 5 6 0 0.723195 -1.106253 -0.285747 6 1 0 1.771063 -0.051083 1.328854 7 1 0 0.683125 -1.037599 -1.367436 8 1 0 1.196590 -2.050786 -0.033592 9 6 0 -0.723771 -1.105882 0.285727 10 1 0 -0.683665 -1.037268 1.367417 11 1 0 -1.197657 -2.050163 0.033555 12 6 0 -1.537648 0.030037 -0.280152 13 6 0 -1.941093 1.082492 0.398543 14 1 0 -1.771089 -0.050138 -1.328855 15 1 0 -1.720368 1.202116 1.443539 16 1 0 -2.504778 1.871321 -0.062120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092431 2.091221 0.000000 5 C 2.506707 2.767777 3.486649 1.507623 0.000000 6 H 2.072596 3.042512 2.415558 1.077358 2.195073 7 H 2.648249 2.468884 3.717515 2.140774 1.084606 8 H 3.240284 3.583100 4.134702 2.131019 1.086198 9 C 3.515294 3.780211 4.397245 2.530336 1.555729 10 H 3.807885 4.323735 4.508702 2.693301 2.171858 11 H 4.455247 4.612150 5.392945 3.444804 2.163930 12 C 3.636636 3.652929 4.455534 3.125938 2.530336 13 C 3.963718 4.100996 4.528552 3.636636 3.515294 14 H 3.991313 3.711300 4.890119 3.680089 2.902569 15 H 4.100996 4.492000 4.496043 3.652930 3.780211 16 H 4.528552 4.496043 5.012071 4.455534 4.397245 6 7 8 9 10 6 H 0.000000 7 H 3.070310 0.000000 8 H 2.486984 1.751951 0.000000 9 C 2.902569 2.171858 2.163930 0.000000 10 H 2.645702 3.057375 2.554487 1.084606 0.000000 11 H 3.806234 2.554487 2.395188 1.086198 1.751951 12 C 3.680089 2.693301 3.444804 1.507623 2.140774 13 C 3.991313 3.807885 4.455247 2.506707 2.648249 14 H 4.428348 2.645702 3.806234 2.195073 3.070310 15 H 3.711300 4.323735 4.612150 2.767777 2.468884 16 H 4.890119 4.508702 5.392945 3.486649 3.717515 11 12 13 14 15 11 H 0.000000 12 C 2.131019 0.000000 13 C 3.240284 1.315696 0.000000 14 H 2.486984 1.077358 2.072596 0.000000 15 H 3.583100 2.092431 1.074731 3.042512 0.000000 16 H 4.134702 2.091221 1.073407 2.415558 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): 5.2671404 2.4329019 1.8860045 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 220.1876010530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172758 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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= 100147 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 0.000267178 -0.000467052 -0.000139430 2 1 0.000116582 -0.000125427 0.000274928 3 1 0.000030539 -0.000007932 -0.000029826 4 6 0.000104419 0.000442506 -0.000073540 5 6 0.000024766 0.000031391 0.000063191 6 1 -0.000081941 0.000109981 -0.000268368 7 1 0.000013753 -0.000005983 0.000030534 8 1 -0.000009225 0.000022396 0.000013278 9 6 -0.000024750 0.000031404 -0.000063190 10 1 -0.000013756 -0.000005976 -0.000030534 11 1 0.000009237 0.000022392 -0.000013277 12 6 -0.000104189 0.000442558 0.000073549 13 6 -0.000267422 -0.000466915 0.000139422 14 1 0.000081998 0.000109933 0.000268369 15 1 -0.000116647 -0.000125361 -0.000274930 16 1 -0.000030543 -0.000007916 0.000029826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467052 RMS 0.000173952 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 = 0.309695202 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62438 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963042 1.072183 -0.408524 2 1 0 1.765849 1.174462 -1.460104 3 1 0 2.524618 1.864027 0.049502 4 6 0 1.534924 0.036418 0.280657 5 6 0 0.724384 -1.103525 -0.281945 6 1 0 1.745628 -0.026680 1.335347 7 1 0 0.690056 -1.041516 -1.364291 8 1 0 1.198093 -2.045832 -0.021723 9 6 0 -0.724959 -1.103153 0.281925 10 1 0 -0.690598 -1.041181 1.364272 11 1 0 -1.199157 -2.045208 0.021686 12 6 0 -1.534905 0.037222 -0.280656 13 6 0 -1.962483 1.073197 0.408543 14 1 0 -1.745642 -0.025748 -1.335347 15 1 0 -1.765238 1.175355 1.460125 16 1 0 -2.523648 1.865342 -0.049468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092538 2.091191 0.000000 5 C 2.506791 2.768019 3.486698 1.507636 0.000000 6 H 2.072644 3.042646 2.415574 1.077381 2.195032 7 H 2.646074 2.465172 3.715725 2.140467 1.084664 8 H 3.233694 3.572335 4.129375 2.130881 1.086304 9 C 3.526209 3.798200 4.406578 2.530948 1.555167 10 H 3.827652 4.349748 4.528407 2.699703 2.171657 11 H 4.461245 4.620957 5.399018 3.446076 2.163093 12 C 3.650086 3.685023 4.463849 3.120725 2.530948 13 C 4.009656 4.171637 4.570383 3.650086 3.526209 14 H 3.977284 3.713036 4.870747 3.657520 2.893491 15 H 4.171637 4.582173 4.568040 3.685023 3.798200 16 H 4.570383 4.568040 5.049236 4.463849 4.406578 6 7 8 9 10 6 H 0.000000 7 H 3.071184 0.000000 8 H 2.493673 1.751925 0.000000 9 C 2.893491 2.171657 2.163093 0.000000 10 H 2.639176 3.057984 2.549011 1.084664 0.000000 11 H 3.804198 2.549011 2.397643 1.086304 1.751925 12 C 3.657520 2.699703 3.446076 1.507636 2.140467 13 C 3.977284 3.827652 4.461245 2.506791 2.646074 14 H 4.395632 2.639176 3.804198 2.195032 3.071184 15 H 3.713036 4.349748 4.620957 2.768019 2.465172 16 H 4.870747 4.528407 5.399018 3.486698 3.715725 11 12 13 14 15 11 H 0.000000 12 C 2.130881 0.000000 13 C 3.233694 1.315699 0.000000 14 H 2.493673 1.077381 2.072644 0.000000 15 H 3.572335 2.092538 1.074787 3.042646 0.000000 16 H 4.129375 2.091191 1.073393 2.415574 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): 5.3059972 2.4044853 1.8753239 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 220.0096065873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255790 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.000225818 -0.000456995 -0.000125895 2 1 0.000106696 -0.000121082 0.000293682 3 1 0.000026581 -0.000007779 -0.000031626 4 6 0.000109141 0.000437311 -0.000077508 5 6 0.000025106 0.000022964 0.000061688 6 1 -0.000076638 0.000106032 -0.000286451 7 1 0.000013993 -0.000006040 0.000034730 8 1 -0.000011220 0.000025480 0.000011867 9 6 -0.000025094 0.000022978 -0.000061688 10 1 -0.000013996 -0.000006032 -0.000034730 11 1 0.000011233 0.000025474 -0.000011867 12 6 -0.000108914 0.000437366 0.000077516 13 6 -0.000226056 -0.000456879 0.000125887 14 1 0.000076693 0.000105987 0.000286452 15 1 -0.000106759 -0.000121021 -0.000293683 16 1 -0.000026584 -0.000007766 0.000031626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456995 RMS 0.000171439 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338457537 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.93866 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984081 1.062645 -0.418341 2 1 0 1.810521 1.146627 -1.475739 3 1 0 2.542915 1.858118 0.036710 4 6 0 1.531922 0.043930 0.280846 5 6 0 0.725603 -1.100868 -0.278016 6 1 0 1.719735 -0.001149 1.340784 7 1 0 0.697196 -1.045998 -1.360972 8 1 0 1.199670 -2.040707 -0.009236 9 6 0 -0.726176 -1.100496 0.277996 10 1 0 -0.697741 -1.045660 1.360953 11 1 0 -1.200732 -2.040082 0.009199 12 6 0 -1.531899 0.044732 -0.280845 13 6 0 -1.983527 1.063670 0.418360 14 1 0 -1.719735 -0.000230 -1.340784 15 1 0 -1.809924 1.147542 1.475759 16 1 0 -2.541948 1.859442 -0.036677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092641 2.091169 0.000000 5 C 2.506840 2.768180 3.486729 1.507660 0.000000 6 H 2.072694 3.042768 2.415598 1.077393 2.195038 7 H 2.644050 2.461761 3.714039 2.140158 1.084718 8 H 3.226989 3.561301 4.123986 2.130786 1.086406 9 C 3.536885 3.815754 4.415719 2.531546 1.554610 10 H 3.847467 4.375422 4.548340 2.706517 2.171446 11 H 4.466849 4.629017 5.404777 3.447361 2.162263 12 C 3.662945 3.716681 4.471389 3.114883 2.531546 13 C 4.054872 4.241379 4.611452 3.662945 3.536885 14 H 3.962178 3.714324 4.849859 3.633856 2.884538 15 H 4.241379 4.671078 4.639288 3.716681 3.815754 16 H 4.611452 4.639288 5.085393 4.471389 4.415719 6 7 8 9 10 6 H 0.000000 7 H 3.071935 0.000000 8 H 2.500563 1.751889 0.000000 9 C 2.884538 2.171446 2.162263 0.000000 10 H 2.633552 3.058550 2.543168 1.084718 0.000000 11 H 3.802564 2.543168 2.400472 1.086406 1.751889 12 C 3.633856 2.706517 3.447361 1.507660 2.140158 13 C 3.962178 3.847467 4.466849 2.506840 2.644050 14 H 4.361280 2.633552 3.802564 2.195038 3.071935 15 H 3.714324 4.375422 4.629017 2.768180 2.461761 16 H 4.849860 4.548340 5.404777 3.486729 3.714039 11 12 13 14 15 11 H 0.000000 12 C 2.130786 0.000000 13 C 3.226989 1.315709 0.000000 14 H 2.500563 1.077393 2.072694 0.000000 15 H 3.561301 2.092641 1.074833 3.042768 0.000000 16 H 4.123986 2.091169 1.073380 2.415598 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): 5.3465985 2.3771706 1.8648699 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 219.8418587884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333292 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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= 100147 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 0.000188812 -0.000445913 -0.000110466 2 1 0.000095647 -0.000114944 0.000308382 3 1 0.000023382 -0.000007895 -0.000032612 4 6 0.000115405 0.000429393 -0.000082174 5 6 0.000024651 0.000016836 0.000058465 6 1 -0.000069554 0.000100322 -0.000300561 7 1 0.000013746 -0.000005687 0.000037652 8 1 -0.000012727 0.000027790 0.000010123 9 6 -0.000024643 0.000016850 -0.000058464 10 1 -0.000013749 -0.000005679 -0.000037652 11 1 0.000012742 0.000027783 -0.000010122 12 6 -0.000115181 0.000429451 0.000082182 13 6 -0.000189044 -0.000445816 0.000110458 14 1 0.000069606 0.000100280 0.000300562 15 1 -0.000095707 -0.000114888 -0.000308384 16 1 -0.000023386 -0.000007883 0.000032612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445913 RMS 0.000168634 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 = 0.000000448 at pt 44 Maximum DWI gradient std dev = 0.365700515 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.25293 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004880 1.052875 -0.427908 2 1 0 1.855020 1.117891 -1.490294 3 1 0 2.560854 1.852191 0.023872 4 6 0 1.528754 0.051706 0.280685 5 6 0 0.726823 -1.098227 -0.274034 6 1 0 1.693577 0.025297 1.345071 7 1 0 0.704414 -1.050863 -1.357534 8 1 0 1.201272 -2.035396 0.003634 9 6 0 -0.727395 -1.097853 0.274014 10 1 0 -0.704961 -1.050521 1.357515 11 1 0 -1.202331 -2.034771 -0.003671 12 6 0 -1.528727 0.052507 -0.280684 13 6 0 -2.004332 1.053910 0.427927 14 1 0 -1.693564 0.026203 -1.345071 15 1 0 -1.854437 1.118829 1.490315 16 1 0 -2.559890 1.853524 -0.023838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074872 0.000000 3 H 1.073368 1.824855 0.000000 4 C 1.315727 2.092741 2.091155 0.000000 5 C 2.506859 2.768266 3.486743 1.507697 0.000000 6 H 2.072747 3.042881 2.415632 1.077397 2.195090 7 H 2.642183 2.458661 3.712462 2.139849 1.084767 8 H 3.220160 3.549990 4.118520 2.130727 1.086502 9 C 3.547344 3.832907 4.424694 2.532141 1.554062 10 H 3.867201 4.400628 4.568357 2.713660 2.171229 11 H 4.472106 4.636455 5.410248 3.448633 2.161446 12 C 3.675430 3.748058 4.478425 3.108589 2.532141 13 C 4.099540 4.310250 4.652036 3.675430 3.547344 14 H 3.946356 3.715551 4.827868 3.609302 2.875715 15 H 4.310250 4.758582 4.709891 3.748058 3.832907 16 H 4.652036 4.709891 5.120967 4.478425 4.424694 6 7 8 9 10 6 H 0.000000 7 H 3.072563 0.000000 8 H 2.507643 1.751843 0.000000 9 C 2.875715 2.171229 2.161446 0.000000 10 H 2.628787 3.059058 2.537065 1.084767 0.000000 11 H 3.801219 2.537065 2.403614 1.086502 1.751843 12 C 3.609302 2.713660 3.448633 1.507697 2.139849 13 C 3.946356 3.867201 4.472106 2.506859 2.642183 14 H 4.325458 2.628787 3.801219 2.195090 3.072563 15 H 3.715551 4.400628 4.636455 2.768266 2.458661 16 H 4.827868 4.568357 5.410248 3.486743 3.712462 11 12 13 14 15 11 H 0.000000 12 C 2.130727 0.000000 13 C 3.220160 1.315727 0.000000 14 H 2.507643 1.077397 2.072747 0.000000 15 H 3.549990 2.092741 1.074872 3.042881 0.000000 16 H 4.118520 2.091155 1.073368 2.415632 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3892639 2.3507291 1.8545346 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 219.6822880519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405062 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000152743 -0.000433233 -0.000093107 2 1 0.000083464 -0.000107318 0.000320054 3 1 0.000020597 -0.000008081 -0.000032861 4 6 0.000123083 0.000418989 -0.000087052 5 6 0.000023554 0.000012037 0.000053810 6 1 -0.000061033 0.000093162 -0.000311605 7 1 0.000013103 -0.000005030 0.000039531 8 1 -0.000013828 0.000029384 0.000008100 9 6 -0.000023548 0.000012051 -0.000053810 10 1 -0.000013105 -0.000005022 -0.000039531 11 1 0.000013843 0.000029377 -0.000008100 12 6 -0.000122865 0.000419051 0.000087060 13 6 -0.000152969 -0.000433154 0.000093099 14 1 0.000061081 0.000093125 0.000311606 15 1 -0.000083520 -0.000107268 -0.000320056 16 1 -0.000020601 -0.000008071 0.000032861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433233 RMS 0.000165383 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 = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.394139881 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56721 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025521 1.042871 -0.437177 2 1 0 1.899343 1.088373 -1.503681 3 1 0 2.578601 1.846167 0.011055 4 6 0 1.525499 0.059698 0.280148 5 6 0 0.728024 -1.095555 -0.270057 6 1 0 1.667320 0.052492 1.348141 7 1 0 0.711608 -1.055968 -1.354022 8 1 0 1.202863 -2.029888 0.016706 9 6 0 -0.728594 -1.095181 0.270038 10 1 0 -0.712158 -1.055622 1.354002 11 1 0 -1.203920 -2.029262 -0.016743 12 6 0 -1.525468 0.060497 -0.280147 13 6 0 -2.024978 1.043918 0.437196 14 1 0 -1.667292 0.053384 -1.348140 15 1 0 -1.898776 1.089334 1.503701 16 1 0 -2.577640 1.847509 -0.011021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092839 2.091149 0.000000 5 C 2.506849 2.768276 3.486744 1.507747 0.000000 6 H 2.072805 3.042988 2.415679 1.077392 2.195188 7 H 2.640473 2.455872 3.710994 2.139542 1.084811 8 H 3.213196 3.538391 4.112966 2.130697 1.086593 9 C 3.557607 3.849680 4.433524 2.532743 1.553525 10 H 3.886757 4.425269 4.588353 2.721068 2.171011 11 H 4.477059 4.643368 5.415458 3.449873 2.160644 12 C 3.687715 3.779271 4.485175 3.101988 2.532743 13 C 4.143799 4.378273 4.692349 3.687715 3.557607 14 H 3.930116 3.717026 4.805111 3.584031 2.867030 15 H 4.378273 4.844590 4.779926 3.779271 3.849680 16 H 4.692349 4.779926 5.156289 4.485175 4.433524 6 7 8 9 10 6 H 0.000000 7 H 3.073068 0.000000 8 H 2.514905 1.751784 0.000000 9 C 2.867030 2.171011 2.160644 0.000000 10 H 2.624855 3.059494 2.530783 1.084811 0.000000 11 H 3.800082 2.530783 2.407015 1.086593 1.751784 12 C 3.584031 2.721068 3.449873 1.507747 2.139542 13 C 3.930116 3.886757 4.477059 2.506849 2.640473 14 H 4.288306 2.624855 3.800082 2.195188 3.073068 15 H 3.717026 4.425269 4.643368 2.768276 2.455872 16 H 4.805111 4.588353 5.415458 3.486744 3.710994 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.213196 1.315753 0.000000 14 H 2.514905 1.077392 2.072805 0.000000 15 H 3.538391 2.092839 1.074906 3.042988 0.000000 16 H 4.112966 2.091149 1.073356 2.415679 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): 5.4342679 2.3249849 1.8442348 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 219.5292205392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470513 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-04 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000115096 -0.000418215 -0.000073646 2 1 0.000070113 -0.000098321 0.000329224 3 1 0.000017966 -0.000008212 -0.000032393 4 6 0.000132182 0.000405906 -0.000091726 5 6 0.000021883 0.000007899 0.000047773 6 1 -0.000051257 0.000084687 -0.000320017 7 1 0.000012110 -0.000004120 0.000040515 8 1 -0.000014585 0.000030297 0.000005805 9 6 -0.000021880 0.000007911 -0.000047773 10 1 -0.000012112 -0.000004113 -0.000040515 11 1 0.000014600 0.000030290 -0.000005804 12 6 -0.000131970 0.000405973 0.000091734 13 6 -0.000115313 -0.000418156 0.000073638 14 1 0.000051301 0.000084655 0.000320018 15 1 -0.000070165 -0.000098278 -0.000329225 16 1 -0.000017970 -0.000008203 0.000032393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418215 RMS 0.000161585 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 = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426902731 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.88148 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046076 1.032635 -0.446111 2 1 0 1.943482 1.058178 -1.515833 3 1 0 2.596306 1.839976 -0.001683 4 6 0 1.522233 0.067865 0.279217 5 6 0 0.729189 -1.092810 -0.266136 6 1 0 1.641120 0.080282 1.349945 7 1 0 0.718691 -1.061186 -1.350476 8 1 0 1.204416 -2.024175 0.029819 9 6 0 -0.729757 -1.092436 0.266116 10 1 0 -0.719243 -1.060836 1.350456 11 1 0 -1.205469 -2.023547 -0.029856 12 6 0 -1.522197 0.068662 -0.279216 13 6 0 -2.045538 1.033692 0.446130 14 1 0 -1.641078 0.081160 -1.349944 15 1 0 -1.942931 1.059162 1.515853 16 1 0 -2.595348 1.841327 0.001717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074934 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092935 2.091152 0.000000 5 C 2.506811 2.768213 3.486732 1.507812 0.000000 6 H 2.072869 3.043089 2.415741 1.077380 2.195332 7 H 2.638923 2.453397 3.709638 2.139236 1.084851 8 H 3.206086 3.526494 4.107312 2.130689 1.086678 9 C 3.567694 3.866095 4.442235 2.533363 1.553002 10 H 3.906055 4.449263 4.608238 2.728687 2.170795 11 H 4.481748 4.649844 5.420433 3.451070 2.159861 12 C 3.699955 3.810419 4.491842 3.095222 2.533363 13 C 4.187768 4.445467 4.732583 3.699955 3.567694 14 H 3.913735 3.719026 4.781910 3.558212 2.858498 15 H 4.445467 4.929028 4.849459 3.810419 3.866095 16 H 4.732583 4.849459 5.191655 4.491842 4.442235 6 7 8 9 10 6 H 0.000000 7 H 3.073450 0.000000 8 H 2.522337 1.751710 0.000000 9 C 2.858498 2.170795 2.159861 0.000000 10 H 2.621730 3.059851 2.524395 1.084851 0.000000 11 H 3.799081 2.524395 2.410623 1.086678 1.751710 12 C 3.558212 2.728687 3.451070 1.507812 2.139236 13 C 3.913735 3.906055 4.481748 2.506811 2.638923 14 H 4.249968 2.621730 3.799081 2.195332 3.073450 15 H 3.719026 4.449263 4.649844 2.768213 2.453397 16 H 4.781910 4.608238 5.420433 3.486732 3.709638 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 C 3.206086 1.315787 0.000000 14 H 2.522337 1.077380 2.072869 0.000000 15 H 3.526494 2.092935 1.074934 3.043089 0.000000 16 H 4.107312 2.091152 1.073344 2.415741 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): 5.4818723 2.2997850 1.8338982 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 219.3811281486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528734 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 8.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000073980 -0.000400100 -0.000051882 2 1 0.000055535 -0.000087984 0.000335972 3 1 0.000015295 -0.000008181 -0.000031165 4 6 0.000142723 0.000389790 -0.000095833 5 6 0.000019668 0.000003950 0.000040324 6 1 -0.000040324 0.000074956 -0.000325798 7 1 0.000010785 -0.000002995 0.000040640 8 1 -0.000015016 0.000030497 0.000003241 9 6 -0.000019667 0.000003961 -0.000040324 10 1 -0.000010786 -0.000002989 -0.000040640 11 1 0.000015032 0.000030489 -0.000003241 12 6 -0.000142520 0.000389862 0.000095841 13 6 -0.000074188 -0.000400062 0.000051875 14 1 0.000040363 0.000074929 0.000325799 15 1 -0.000055581 -0.000087949 -0.000335974 16 1 -0.000015299 -0.000008174 0.000031165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400100 RMS 0.000157198 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 = 0.468032189 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.19575 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066619 1.022165 -0.454673 2 1 0 1.987422 1.027419 -1.526697 3 1 0 2.614126 1.833543 -0.014279 4 6 0 1.519036 0.076161 0.277876 5 6 0 0.730300 -1.089950 -0.262324 6 1 0 1.615152 0.108508 1.350452 7 1 0 0.725568 -1.066382 -1.346945 8 1 0 1.205902 -2.018250 0.042805 9 6 0 -0.730867 -1.089574 0.262305 10 1 0 -0.726123 -1.066029 1.346925 11 1 0 -1.206952 -2.017621 -0.042842 12 6 0 -1.518996 0.076956 -0.277875 13 6 0 -2.066087 1.023232 0.454692 14 1 0 -1.615096 0.109373 -1.350450 15 1 0 -1.986887 1.028425 1.526715 16 1 0 -2.613171 1.834903 0.014312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093026 2.091165 0.000000 5 C 2.506747 2.768076 3.486709 1.507891 0.000000 6 H 2.072937 3.043184 2.415820 1.077360 2.195521 7 H 2.637536 2.451242 3.708398 2.138934 1.084887 8 H 3.198819 3.514286 4.101544 2.130697 1.086758 9 C 3.577629 3.882174 4.450853 2.534017 1.552496 10 H 3.925012 4.472533 4.627922 2.736458 2.170582 11 H 4.486221 4.655977 5.425212 3.452216 2.159095 12 C 3.712319 3.841602 4.498642 3.088446 2.534017 13 C 4.231573 4.511857 4.772938 3.712319 3.577629 14 H 3.897516 3.721828 4.758617 3.532043 2.850135 15 H 4.511857 5.011832 4.918556 3.841602 3.882174 16 H 4.772938 4.918556 5.227376 4.498642 4.450853 6 7 8 9 10 6 H 0.000000 7 H 3.073707 0.000000 8 H 2.529926 1.751621 0.000000 9 C 2.850135 2.170582 2.159095 0.000000 10 H 2.619374 3.060122 2.517971 1.084887 0.000000 11 H 3.798153 2.517971 2.414373 1.086758 1.751621 12 C 3.532043 2.736458 3.452216 1.507891 2.138934 13 C 3.897516 3.925012 4.486221 2.506747 2.637536 14 H 4.210627 2.619374 3.798153 2.195521 3.073707 15 H 3.721828 4.472533 4.655977 2.768076 2.451242 16 H 4.758617 4.627922 5.425212 3.486709 3.708398 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.198819 1.315827 0.000000 14 H 2.529926 1.077360 2.072937 0.000000 15 H 3.514286 2.093026 1.074958 3.043184 0.000000 16 H 4.101544 2.091165 1.073334 2.415820 1.824829 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): 5.5323584 2.2749745 1.8234513 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 219.2363983466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc 3rd option 100.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578548 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 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 0.000027906 -0.000378180 -0.000027655 2 1 0.000039690 -0.000076333 0.000339942 3 1 0.000012434 -0.000007872 -0.000029076 4 6 0.000154611 0.000370291 -0.000099068 5 6 0.000016934 -0.000000168 0.000031473 6 1 -0.000028321 0.000064035 -0.000328529 7 1 0.000009140 -0.000001704 0.000039831 8 1 -0.000015089 0.000029874 0.000000455 9 6 -0.000016935 -0.000000159 -0.000031473 10 1 -0.000009140 -0.000001698 -0.000039831 11 1 0.000015104 0.000029867 -0.000000454 12 6 -0.000154418 0.000370369 0.000099075 13 6 -0.000028103 -0.000378165 0.000027648 14 1 0.000028354 0.000064015 0.000328530 15 1 -0.000039730 -0.000076306 -0.000339943 16 1 -0.000012438 -0.000007866 0.000029076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378180 RMS 0.000152251 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 = 0.523765351 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.51003 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31432 3 -0.00463 0.62853 4 -0.00962 0.94274 5 -0.01549 1.25693 6 -0.02164 1.57109 7 -0.02765 1.88523 8 -0.03322 2.19932 9 -0.03820 2.51332 10 -0.04253 2.82719 11 -0.04628 3.14106 12 -0.04953 3.45505 13 -0.05239 3.76917 14 -0.05490 4.08338 15 -0.05711 4.39762 16 -0.05906 4.71188 17 -0.06078 5.02614 18 -0.06230 5.34041 19 -0.06363 5.65467 20 -0.06480 5.96894 21 -0.06583 6.28320 22 -0.06674 6.59747 23 -0.06753 6.91176 24 -0.06823 7.22605 25 -0.06883 7.54034 26 -0.06936 7.85464 27 -0.06980 8.16892 28 -0.07018 8.48319 29 -0.07050 8.79742 30 -0.07077 9.11159 31 -0.07098 9.42568 32 -0.07117 9.73969 33 -0.07132 10.05366 34 -0.07145 10.36765 35 -0.07156 10.68173 36 -0.07167 10.99590 37 -0.07176 11.31013 38 -0.07185 11.62438 39 -0.07193 11.93866 40 -0.07201 12.25293 41 -0.07208 12.56721 42 -0.07215 12.88148 43 -0.07221 13.19575 44 -0.07226 13.51003 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066619 1.022165 -0.454673 2 1 0 1.987422 1.027419 -1.526697 3 1 0 2.614126 1.833543 -0.014279 4 6 0 1.519036 0.076161 0.277876 5 6 0 0.730300 -1.089950 -0.262324 6 1 0 1.615152 0.108508 1.350452 7 1 0 0.725568 -1.066382 -1.346945 8 1 0 1.205902 -2.018250 0.042805 9 6 0 -0.730867 -1.089574 0.262305 10 1 0 -0.726123 -1.066029 1.346925 11 1 0 -1.206952 -2.017621 -0.042842 12 6 0 -1.518996 0.076956 -0.277875 13 6 0 -2.066087 1.023232 0.454692 14 1 0 -1.615096 0.109373 -1.350450 15 1 0 -1.986887 1.028425 1.526715 16 1 0 -2.613171 1.834903 0.014312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093026 2.091165 0.000000 5 C 2.506747 2.768076 3.486709 1.507891 0.000000 6 H 2.072937 3.043184 2.415820 1.077360 2.195521 7 H 2.637536 2.451242 3.708398 2.138934 1.084887 8 H 3.198819 3.514286 4.101544 2.130697 1.086758 9 C 3.577629 3.882174 4.450853 2.534017 1.552496 10 H 3.925012 4.472533 4.627922 2.736458 2.170582 11 H 4.486221 4.655977 5.425212 3.452216 2.159095 12 C 3.712319 3.841602 4.498642 3.088446 2.534017 13 C 4.231573 4.511857 4.772938 3.712319 3.577629 14 H 3.897516 3.721828 4.758617 3.532043 2.850135 15 H 4.511857 5.011832 4.918556 3.841602 3.882174 16 H 4.772938 4.918556 5.227376 4.498642 4.450853 6 7 8 9 10 6 H 0.000000 7 H 3.073707 0.000000 8 H 2.529926 1.751621 0.000000 9 C 2.850135 2.170582 2.159095 0.000000 10 H 2.619374 3.060122 2.517971 1.084887 0.000000 11 H 3.798153 2.517971 2.414373 1.086758 1.751621 12 C 3.532043 2.736458 3.452216 1.507891 2.138934 13 C 3.897516 3.925012 4.486221 2.506747 2.637536 14 H 4.210627 2.619374 3.798153 2.195521 3.073707 15 H 3.721828 4.472533 4.655977 2.768076 2.451242 16 H 4.758617 4.627922 5.425212 3.486709 3.708398 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.198819 1.315827 0.000000 14 H 2.529926 1.077360 2.072937 0.000000 15 H 3.514286 2.093026 1.074958 3.043184 0.000000 16 H 4.101544 2.091165 1.073334 2.415820 1.824829 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): 5.5323584 2.2749745 1.8234513 ********************************************************************** 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 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77848 1.97616 2.18221 2.27664 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185859 0.399826 0.396277 0.548310 -0.078621 -0.040427 2 H 0.399826 0.471515 -0.021811 -0.054758 -0.002003 0.002328 3 H 0.396277 -0.021811 0.467700 -0.051179 0.002621 -0.002170 4 C 0.548310 -0.054758 -0.051179 5.267899 0.268847 0.398272 5 C -0.078621 -0.002003 0.002621 0.268847 5.459647 -0.041344 6 H -0.040427 0.002328 -0.002170 0.398272 -0.041344 0.462425 7 H 0.001886 0.002350 0.000054 -0.049949 0.391173 0.002264 8 H 0.000915 0.000067 -0.000063 -0.048454 0.387635 -0.000442 9 C 0.000742 -0.000006 -0.000071 -0.091710 0.246642 -0.000211 10 H 0.000118 0.000006 0.000000 -0.001502 -0.041276 0.001932 11 H -0.000048 0.000000 0.000001 0.003914 -0.044727 -0.000032 12 C 0.000819 0.000060 0.000007 0.001073 -0.091710 0.000144 13 C -0.000011 0.000002 0.000009 0.000819 0.000742 0.000025 14 H 0.000025 0.000032 0.000000 0.000144 -0.000211 0.000013 15 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 16 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 7 8 9 10 11 12 1 C 0.001886 0.000915 0.000742 0.000118 -0.000048 0.000819 2 H 0.002350 0.000067 -0.000006 0.000006 0.000000 0.000060 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000007 4 C -0.049949 -0.048454 -0.091710 -0.001502 0.003914 0.001073 5 C 0.391173 0.387635 0.246642 -0.041276 -0.044727 -0.091710 6 H 0.002264 -0.000442 -0.000211 0.001932 -0.000032 0.000144 7 H 0.500304 -0.023300 -0.041276 0.002894 -0.000988 -0.001502 8 H -0.023300 0.504489 -0.044727 -0.000988 -0.001539 0.003914 9 C -0.041276 -0.044727 5.459647 0.391173 0.387635 0.268847 10 H 0.002894 -0.000988 0.391173 0.500304 -0.023300 -0.049949 11 H -0.000988 -0.001539 0.387635 -0.023300 0.504489 -0.048454 12 C -0.001502 0.003914 0.268847 -0.049949 -0.048454 5.267899 13 C 0.000118 -0.000048 -0.078621 0.001886 0.000915 0.548310 14 H 0.001932 -0.000032 -0.041344 0.002264 -0.000442 0.398272 15 H 0.000006 0.000000 -0.002003 0.002350 0.000067 -0.054758 16 H 0.000000 0.000001 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C -0.000011 0.000025 0.000002 0.000009 2 H 0.000002 0.000032 0.000000 0.000000 3 H 0.000009 0.000000 0.000000 0.000000 4 C 0.000819 0.000144 0.000060 0.000007 5 C 0.000742 -0.000211 -0.000006 -0.000071 6 H 0.000025 0.000013 0.000032 0.000000 7 H 0.000118 0.001932 0.000006 0.000000 8 H -0.000048 -0.000032 0.000000 0.000001 9 C -0.078621 -0.041344 -0.002003 0.002621 10 H 0.001886 0.002264 0.002350 0.000054 11 H 0.000915 -0.000442 0.000067 -0.000063 12 C 0.548310 0.398272 -0.054758 -0.051179 13 C 5.185859 -0.040427 0.399826 0.396277 14 H -0.040427 0.462425 0.002328 -0.002170 15 H 0.399826 0.002328 0.471515 -0.021811 16 H 0.396277 -0.002170 -0.021811 0.467700 Mulliken charges: 1 1 C -0.415683 2 H 0.202394 3 H 0.208624 4 C -0.191794 5 C -0.457338 6 H 0.217191 7 H 0.214035 8 H 0.222572 9 C -0.457338 10 H 0.214035 11 H 0.222572 12 C -0.191794 13 C -0.415683 14 H 0.217191 15 H 0.202394 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004665 4 C 0.025397 5 C -0.020731 9 C -0.020731 12 C 0.025397 13 C -0.004665 APT charges: 1 1 C -0.903136 2 H 0.394883 3 H 0.595985 4 C -0.480158 5 C -0.914511 6 H 0.423378 7 H 0.382127 8 H 0.501433 9 C -0.914511 10 H 0.382127 11 H 0.501433 12 C -0.480158 13 C -0.903136 14 H 0.423378 15 H 0.394883 16 H 0.595985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087732 4 C -0.056780 5 C -0.030951 9 C -0.030951 12 C -0.056780 13 C 0.087732 Electronic spatial extent (au): = 723.6795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1938 ZZ= -36.3210 XY= 0.0010 XZ= 0.5891 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1270 YY= 0.6271 ZZ= 2.4999 XY= 0.0010 XZ= 0.5891 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0060 YYY= -0.6039 ZZZ= 0.0000 XYY= -0.0041 XXY= 7.6805 XXZ= -0.0004 XZZ= 0.0003 YZZ= 1.1672 YYZ= 0.0005 XYZ= -0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1509 YYYY= -258.8079 ZZZZ= -99.8128 XXXY= 0.0738 XXXZ= 37.9950 YYYX= 0.0352 YYYZ= -0.0096 ZZZX= 28.6568 ZZZY= -0.0083 XXYY= -131.7642 XXZZ= -117.7488 YYZZ= -63.0249 XXYZ= -0.0040 YYXZ= 11.5227 ZZXY= 0.0142 N-N= 2.192363983466D+02 E-N=-9.767341117166D+02 KE= 2.312753330681D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.610 0.004 52.558 -4.470 0.001 52.011 This type of calculation cannot be archived. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:22:40 2014.