Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 700. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix. chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=70,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=70,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=70,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=70,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.86166 -0.19928 -2.38989 H 2.79531 -0.72653 -2.39468 H 1.89791 0.87373 -2.41369 C -0.59277 -0.25431 -2.34618 H -1.50144 -0.82286 -2.31816 H -0.67789 0.81597 -2.36782 C 0.64923 -0.87542 -2.35428 H 0.67374 -1.95042 -2.33149 C 1.68452 -0.2621 -0.15774 H 2.60606 0.28607 -0.15774 H 1.74523 -1.33426 -0.15774 C -0.77092 -0.2621 -0.15774 H -1.69246 0.28607 -0.15774 H -0.83162 -1.33426 -0.15774 C 0.4568 0.38684 -0.15774 H 0.4568 1.46236 -0.15774 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 = 70 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861661 -0.199279 -2.389891 2 1 0 2.795314 -0.726528 -2.394678 3 1 0 1.897913 0.873726 -2.413693 4 6 0 -0.592770 -0.254309 -2.346181 5 1 0 -1.501441 -0.822864 -2.318159 6 1 0 -0.677885 0.815975 -2.367822 7 6 0 0.649233 -0.875423 -2.354283 8 1 0 0.673741 -1.950422 -2.331490 9 6 0 1.684521 -0.262100 -0.157740 10 1 0 2.606061 0.286067 -0.157740 11 1 0 1.745230 -1.334264 -0.157740 12 6 0 -0.770915 -0.262100 -0.157740 13 1 0 -1.692455 0.286067 -0.157740 14 1 0 -0.831624 -1.334264 -0.157740 15 6 0 0.456803 0.386843 -0.157740 16 1 0 0.456803 1.462363 -0.157740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 2.455436 3.421177 2.735054 0.000000 5 H 3.421177 4.298516 3.800415 1.072251 0.000000 6 H 2.735054 3.800415 2.576854 1.073881 1.834803 7 C 1.388675 2.151619 2.149943 1.388675 2.151619 8 H 2.116852 2.450098 3.079150 2.116852 2.450098 9 C 2.240050 2.540364 2.534751 3.158384 3.890015 10 H 2.402538 2.462734 2.436420 3.913285 4.771657 11 H 2.506839 2.544782 3.160357 3.379618 3.933168 12 C 3.452086 4.235278 3.674516 2.195694 2.348518 13 H 4.224902 5.115595 4.280819 2.508105 2.435904 14 H 3.677563 4.304407 4.173119 2.452066 2.318964 15 C 2.701789 3.422298 2.720879 2.510369 3.156822 16 H 3.117239 3.906888 2.740916 2.972851 3.704645 6 7 8 9 10 6 H 0.000000 7 C 2.149943 0.000000 8 H 3.079150 1.075520 0.000000 9 C 3.409937 2.504554 2.932115 0.000000 10 H 3.993691 3.162758 3.668915 1.072251 0.000000 11 H 3.921668 2.497308 2.500586 1.073881 1.834803 12 C 2.460765 2.686594 3.108481 2.455436 3.421177 13 H 2.488899 3.414289 3.914839 3.421177 4.298516 14 H 3.087333 2.688545 2.714952 2.735054 3.800415 15 C 2.521138 2.540698 3.199228 1.388675 2.151619 16 H 2.567061 3.213577 4.052081 2.116852 2.450098 11 12 13 14 15 11 H 0.000000 12 C 2.735054 0.000000 13 H 3.800415 1.072251 0.000000 14 H 2.576854 1.073881 1.834803 0.000000 15 C 2.149943 1.388675 2.151619 2.149943 0.000000 16 H 3.079150 2.116852 2.450098 3.079150 1.075520 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): 4.6214277 3.9449095 2.5059300 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 231.6739656809 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= 9.45D-03 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=4724489. 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) = -231.564887851 A.U. after 13 cycles NFock= 13 Conv=0.99D-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=4700923. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-02 6.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-05 8.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-12 4.36D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17800 -11.17758 -11.16374 -11.16351 -11.15446 Alpha occ. eigenvalues -- -11.15318 -1.10012 -1.02626 -0.95126 -0.87259 Alpha occ. eigenvalues -- -0.76024 -0.75820 -0.65263 -0.63887 -0.61459 Alpha occ. eigenvalues -- -0.58186 -0.54148 -0.51788 -0.50190 -0.49847 Alpha occ. eigenvalues -- -0.48892 -0.29183 -0.27179 Alpha virt. eigenvalues -- 0.12899 0.20058 0.26693 0.27319 0.27778 Alpha virt. eigenvalues -- 0.29674 0.33218 0.33583 0.36778 0.37591 Alpha virt. eigenvalues -- 0.38378 0.38733 0.42874 0.52735 0.55498 Alpha virt. eigenvalues -- 0.57626 0.61256 0.88413 0.88758 0.91615 Alpha virt. eigenvalues -- 0.95142 0.96014 1.00662 1.04787 1.05167 Alpha virt. eigenvalues -- 1.06029 1.09075 1.12626 1.13586 1.18682 Alpha virt. eigenvalues -- 1.21837 1.29521 1.30468 1.32505 1.35002 Alpha virt. eigenvalues -- 1.35663 1.37439 1.41780 1.42175 1.42845 Alpha virt. eigenvalues -- 1.48472 1.56383 1.59907 1.64473 1.72965 Alpha virt. eigenvalues -- 1.80154 1.83321 2.12759 2.20987 2.25136 Alpha virt. eigenvalues -- 2.74314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318626 0.390441 0.396152 -0.093909 0.002387 0.001681 2 H 0.390441 0.452555 -0.020693 0.002370 -0.000045 0.000012 3 H 0.396152 -0.020693 0.455726 0.001720 0.000006 0.001418 4 C -0.093909 0.002370 0.001720 5.386074 0.394035 0.400810 5 H 0.002387 -0.000045 0.000006 0.394035 0.456371 -0.020142 6 H 0.001681 0.000012 0.001418 0.400810 -0.020142 0.463583 7 C 0.466200 -0.046431 -0.050144 0.460750 -0.046449 -0.051398 8 H -0.039132 -0.001283 0.001837 -0.038097 -0.001338 0.001865 9 C 0.041671 -0.004194 -0.009136 -0.025699 0.000245 0.000734 10 H -0.006404 -0.000782 -0.000567 0.000202 0.000000 -0.000006 11 H -0.011864 -0.000102 0.000635 0.000727 -0.000009 0.000010 12 C -0.009307 0.000013 0.000222 0.050757 -0.009261 -0.013513 13 H 0.000014 0.000000 0.000000 -0.005520 -0.000915 -0.000263 14 H 0.000243 0.000000 0.000008 -0.012791 -0.001010 0.000845 15 C -0.045832 0.000782 -0.001529 -0.078752 0.000308 -0.004687 16 H 0.000389 0.000000 0.000554 0.000454 0.000000 0.000540 7 8 9 10 11 12 1 C 0.466200 -0.039132 0.041671 -0.006404 -0.011864 -0.009307 2 H -0.046431 -0.001283 -0.004194 -0.000782 -0.000102 0.000013 3 H -0.050144 0.001837 -0.009136 -0.000567 0.000635 0.000222 4 C 0.460750 -0.038097 -0.025699 0.000202 0.000727 0.050757 5 H -0.046449 -0.001338 0.000245 0.000000 -0.000009 -0.009261 6 H -0.051398 0.001865 0.000734 -0.000006 0.000010 -0.013513 7 C 5.362965 0.404943 -0.077928 0.000059 -0.004958 -0.047977 8 H 0.404943 0.453444 0.000197 0.000007 0.000535 0.000457 9 C -0.077928 0.000197 5.368220 0.393529 0.400838 -0.094721 10 H 0.000059 0.000007 0.393529 0.455517 -0.020499 0.002385 11 H -0.004958 0.000535 0.400838 -0.020499 0.465485 0.001640 12 C -0.047977 0.000457 -0.094721 0.002385 0.001640 5.340465 13 H 0.000936 -0.000001 0.002370 -0.000045 0.000011 0.390831 14 H -0.002119 0.000631 0.001894 0.000007 0.001402 0.397039 15 C -0.115089 0.001003 0.475703 -0.046127 -0.051834 0.451685 16 H 0.000988 0.000006 -0.037433 -0.001370 0.001867 -0.039629 13 14 15 16 1 C 0.000014 0.000243 -0.045832 0.000389 2 H 0.000000 0.000000 0.000782 0.000000 3 H 0.000000 0.000008 -0.001529 0.000554 4 C -0.005520 -0.012791 -0.078752 0.000454 5 H -0.000915 -0.001010 0.000308 0.000000 6 H -0.000263 0.000845 -0.004687 0.000540 7 C 0.000936 -0.002119 -0.115089 0.000988 8 H -0.000001 0.000631 0.001003 0.000006 9 C 0.002370 0.001894 0.475703 -0.037433 10 H -0.000045 0.000007 -0.046127 -0.001370 11 H 0.000011 0.001402 -0.051834 0.001867 12 C 0.390831 0.397039 0.451685 -0.039629 13 H 0.452082 -0.020514 -0.046143 -0.001288 14 H -0.020514 0.456694 -0.050015 0.001834 15 C -0.046143 -0.050015 5.358515 0.405109 16 H -0.001288 0.001834 0.405109 0.453584 Mulliken charges: 1 1 C -0.411357 2 H 0.227356 3 H 0.223789 4 C -0.443130 5 H 0.225818 6 H 0.218511 7 C -0.254347 8 H 0.214926 9 C -0.436288 10 H 0.224095 11 H 0.216117 12 C -0.421085 13 H 0.228444 14 H 0.225851 15 C -0.253098 16 H 0.214397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039789 4 C 0.001199 7 C -0.039421 9 C 0.003924 12 C 0.033210 15 C -0.038701 APT charges: 1 1 C -0.922691 2 H 0.596549 3 H 0.310211 4 C -0.791822 5 H 0.392938 6 H 0.277001 7 C -0.790292 8 H 0.484928 9 C -0.898619 10 H 0.570618 11 H 0.422767 12 C -0.737075 13 H 0.456383 14 H 0.424249 15 C -0.211084 16 H 0.415941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015932 4 C -0.121883 7 C -0.305364 9 C 0.094765 12 C 0.143557 15 C 0.204857 Electronic spatial extent (au): = 887.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0127 Y= 0.0066 Z= -0.0192 Tot= 0.0240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8652 YY= -35.8968 ZZ= -47.4879 XY= 0.0781 XZ= -0.9555 YZ= -0.9528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5514 YY= 3.5198 ZZ= -8.0713 XY= 0.0781 XZ= -0.9555 YZ= -0.9528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.1319 YYY= 26.3391 ZZZ= 179.5924 XYY= -19.7695 XXY= 8.6540 XXZ= 42.9557 XZZ= -23.3417 YZZ= 14.2797 YYZ= 45.7231 XYZ= -0.4175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.2820 YYYY= -113.4231 ZZZZ= -839.6862 XXXY= 14.1781 XXXZ= 79.9415 YYYX= 15.3089 YYYZ= -57.0635 ZZZX= 104.1662 ZZZY= -79.5333 XXYY= -83.1552 XXZZ= -183.5805 YYZZ= -134.9678 XXYZ= -16.2175 YYXZ= 28.7861 ZZXY= 7.6209 N-N= 2.316739656809D+02 E-N=-1.001549655465D+03 KE= 2.311906698199D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.328 0.531 49.370 -4.242 0.083 65.163 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028237991 -0.016563537 0.035397287 2 1 -0.000524788 0.000001399 -0.007179553 3 1 0.000307760 -0.002170600 -0.010010780 4 6 0.011272418 -0.013334793 0.030759966 5 1 0.000185750 -0.000013482 -0.015278185 6 1 -0.001205174 -0.002929813 -0.013522366 7 6 -0.000440176 0.002869334 -0.080276970 8 1 0.000297568 0.000087129 0.000600997 9 6 -0.016779763 0.019372680 -0.025636555 10 1 -0.000401584 -0.000120252 0.012555921 11 1 0.001343592 0.002780265 0.011978492 12 6 0.024674163 0.011463136 -0.040105247 13 1 0.000329996 -0.000264469 0.008104885 14 1 -0.000521746 0.002121352 0.013590959 15 6 0.009934796 -0.003266518 0.079735346 16 1 -0.000234822 -0.000031831 -0.000714197 ------------------------------------------------------------------- Cartesian Forces: Max 0.080276970 RMS 0.021069743 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 0.3042 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 1.310588 0.042181 -1.150267 2 1 0 2.246239 -0.482477 -1.132263 3 1 0 1.348515 1.115850 -1.152016 4 6 0 -1.146202 -0.007009 -1.063779 5 1 0 -2.051991 -0.580485 -1.074749 6 1 0 -1.229734 1.062643 -1.108808 7 6 0 0.110141 -0.630038 -1.091985 8 1 0 0.130132 -1.705253 -1.070953 9 6 0 1.131125 -0.015445 1.123740 10 1 0 2.055896 0.528852 1.086793 11 1 0 1.193546 -1.087773 1.103014 12 6 0 -1.321838 -0.020924 1.081005 13 1 0 -2.241692 0.529396 1.105039 14 1 0 -1.381014 -1.092901 1.106166 15 6 0 -0.082378 0.631657 1.104318 16 1 0 -0.087003 1.707119 1.101675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072862 0.000000 3 H 1.074339 1.833289 0.000000 4 C 2.458804 3.426284 2.737190 0.000000 5 H 3.420579 4.299732 3.800916 1.072124 0.000000 6 H 2.737937 3.803989 2.579159 1.073853 1.837699 7 C 1.377080 2.141568 2.141330 1.402626 2.162769 8 H 2.110283 2.444759 3.074028 2.124409 2.454950 9 C 2.281806 2.559521 2.550716 3.157773 3.909586 10 H 2.407648 2.446063 2.420169 3.894295 4.772592 11 H 2.523444 2.543818 3.156758 3.367114 3.941256 12 C 3.451409 4.224069 3.661887 2.152008 2.343824 13 H 4.235856 5.115753 4.281099 2.488292 2.453426 14 H 3.691155 4.305827 4.174720 2.437818 2.338626 15 C 2.714957 3.415560 2.715316 2.498051 3.177578 16 H 3.129939 3.902413 2.736682 2.957925 3.719023 6 7 8 9 10 6 H 0.000000 7 C 2.158869 0.000000 8 H 3.084139 1.075607 0.000000 9 C 3.423478 2.515864 2.945185 0.000000 10 H 3.987601 3.142620 3.654539 1.073697 0.000000 11 H 3.922847 2.490242 2.497651 1.074343 1.832317 12 C 2.444971 2.672727 3.094528 2.453341 3.422188 13 H 2.491893 3.420865 3.918436 3.416592 4.297627 14 H 3.094408 2.696230 2.719997 2.733508 3.800370 15 C 2.529843 2.540214 3.199705 1.375394 2.140816 16 H 2.570490 3.211434 4.051140 2.109869 2.445516 11 12 13 14 15 11 H 0.000000 12 C 2.732362 0.000000 13 H 3.796853 1.072176 0.000000 14 H 2.574567 1.073904 1.836468 0.000000 15 C 2.141126 1.400952 2.161734 2.158833 0.000000 16 H 3.074284 2.124000 2.455551 3.084574 1.075475 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): 4.6212264 3.9451447 2.5060589 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 231.6802249185 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= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -1.035715 0.461767 2.381789 Rot= 1.000000 0.000010 -0.000001 -0.000012 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=4724472. 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) = -231.566842584 A.U. after 13 cycles NFock= 13 Conv=0.43D-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=4700898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-02 5.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-10 5.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 3.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028884618 -0.017578792 0.025984996 2 1 -0.000686165 0.000060453 -0.007328805 3 1 0.000232171 -0.002388787 -0.010050190 4 6 0.007808266 -0.011921213 0.041807471 5 1 0.000502905 0.000163754 -0.016084935 6 1 -0.001295295 -0.002966082 -0.013612149 7 6 0.003595341 0.003116883 -0.079290551 8 1 0.000471525 0.000125836 0.000681112 9 6 -0.018060654 0.020147865 -0.016603134 10 1 -0.000868581 -0.000409863 0.012131924 11 1 0.001131300 0.002957468 0.012080247 12 6 0.022852227 0.009761171 -0.051099870 13 1 0.000410548 -0.000388331 0.008332407 14 1 -0.000553330 0.002173978 0.013725599 15 6 0.013393059 -0.002828482 0.080178149 16 1 -0.000048698 -0.000025859 -0.000852271 ------------------------------------------------------------------- Cartesian Forces: Max 0.080178149 RMS 0.021465053 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 = 0.000005403 at pt 1 Maximum DWI gradient std dev = 0.011241718 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.308585 0.041461 -1.135974 2 1 0 2.245277 -0.482429 -1.143427 3 1 0 1.349305 1.113908 -1.167028 4 6 0 -1.142389 -0.010084 -1.069942 5 1 0 -2.050239 -0.579904 -1.089518 6 1 0 -1.229506 1.057797 -1.127920 7 6 0 0.105908 -0.630313 -1.102939 8 1 0 0.128504 -1.705379 -1.070543 9 6 0 1.131669 -0.014013 1.110887 10 1 0 2.056188 0.529846 1.112959 11 1 0 1.196998 -1.085165 1.120514 12 6 0 -1.317455 -0.017969 1.086037 13 1 0 -2.239838 0.529565 1.115920 14 1 0 -1.380832 -1.088697 1.124605 15 6 0 -0.085200 0.631223 1.113838 16 1 0 -0.089175 1.706821 1.101722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073271 0.000000 3 H 1.073669 1.830742 0.000000 4 C 2.452404 3.421227 2.735201 0.000000 5 H 3.416131 4.296961 3.798935 1.072040 0.000000 6 H 2.734028 3.800876 2.579718 1.072997 1.832251 7 C 1.377970 2.144856 2.143000 1.394281 2.156779 8 H 2.109105 2.445741 3.073767 2.118772 2.452340 9 C 2.254498 2.557630 2.551170 3.150773 3.909803 10 H 2.419737 2.480269 2.457468 3.909920 4.790114 11 H 2.524574 2.566634 3.176786 3.380329 3.960313 12 C 3.440487 4.228392 3.670022 2.163089 2.363426 13 H 4.230907 5.122991 4.293630 2.504717 2.476050 14 H 3.690586 4.319745 4.190071 2.456887 2.368399 15 C 2.711477 3.430246 2.737359 2.509545 3.191079 16 H 3.120006 3.909371 2.751000 2.961950 3.725107 6 7 8 9 10 6 H 0.000000 7 C 2.152597 0.000000 8 H 3.079387 1.075792 0.000000 9 C 3.425811 2.516553 2.936954 0.000000 10 H 4.011989 3.171713 3.671495 1.072624 0.000000 11 H 3.941531 2.518157 2.515368 1.073186 1.829351 12 C 2.463050 2.681892 3.096609 2.449253 3.417937 13 H 2.516867 3.430915 3.922325 3.415049 4.296027 14 H 3.115157 2.717069 2.734421 2.732726 3.799068 15 C 2.552818 2.557752 3.205760 1.377355 2.143787 16 H 2.587063 3.218817 4.050831 2.109931 2.447035 11 12 13 14 15 11 H 0.000000 12 C 2.731770 0.000000 13 H 3.797264 1.073069 0.000000 14 H 2.577835 1.073294 1.832140 0.000000 15 C 2.142444 1.393082 2.157036 2.153347 0.000000 16 H 3.074049 2.117503 2.451833 3.079581 1.075673 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): 4.6219008 3.9465187 2.5040296 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 231.7158946770 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000077 0.000029 0.000273 Rot= 1.000000 0.000203 0.000060 -0.000020 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=4724475. 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) = -231.573341398 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 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 -0.024573076 -0.015539155 0.026672314 2 1 -0.001304575 -0.000149732 -0.006005209 3 1 -0.000159474 -0.001876534 -0.008485637 4 6 0.006217268 -0.011771616 0.034829961 5 1 0.000660432 -0.000320568 -0.014091990 6 1 -0.000868962 -0.002137369 -0.011778374 7 6 0.001317011 0.000230925 -0.073547499 8 1 0.000317986 0.000187646 -0.000147000 9 6 -0.014192423 0.018525034 -0.016909879 10 1 -0.000757785 0.000244261 0.010796949 11 1 0.000759196 0.002092286 0.010319837 12 6 0.020076578 0.009387658 -0.044413697 13 1 0.001180056 -0.000174446 0.007009455 14 1 -0.000120388 0.001644893 0.011797417 15 6 0.011410575 -0.000248446 0.073999648 16 1 0.000037580 -0.000094837 -0.000046296 ------------------------------------------------------------------- Cartesian Forces: Max 0.073999648 RMS 0.019438161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000058972 Magnitude of corrector gradient = 0.1349022777 Magnitude of analytic gradient = 0.1346715287 Magnitude of difference = 0.0010827238 Angle between gradients (degrees)= 0.4497 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 8 Maximum DWI gradient std dev = 0.004276845 at pt 23 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 = 0.22895 NET REACTION COORDINATE UP TO THIS POINT = 0.22895 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 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 1.301946 0.037119 -1.128876 2 1 0 2.240186 -0.484168 -1.161597 3 1 0 1.347590 1.108425 -1.192972 4 6 0 -1.141338 -0.013419 -1.059403 5 1 0 -2.047787 -0.582481 -1.136116 6 1 0 -1.231613 1.051518 -1.165075 7 6 0 0.106212 -0.630907 -1.123831 8 1 0 0.129485 -1.705313 -1.073799 9 6 0 1.128120 -0.008709 1.106859 10 1 0 2.054151 0.532515 1.147750 11 1 0 1.198511 -1.079210 1.152729 12 6 0 -1.312089 -0.015462 1.072428 13 1 0 -2.234733 0.530043 1.137818 14 1 0 -1.380118 -1.083926 1.161592 15 6 0 -0.081777 0.631842 1.134965 16 1 0 -0.088464 1.707053 1.104153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.074192 1.825942 0.000000 4 C 2.444794 3.415663 2.733339 0.000000 5 H 3.406562 4.289175 3.793545 1.073017 0.000000 6 H 2.729329 3.796278 2.579982 1.073967 1.826727 7 C 1.369695 2.139346 2.138008 1.393493 2.154578 8 H 2.100897 2.440074 3.068404 2.116059 2.450540 9 C 2.242950 2.570728 2.566199 3.137380 3.930208 10 H 2.448317 2.530087 2.511948 3.921826 4.825470 11 H 2.542166 2.606773 3.210963 3.391804 4.002999 12 C 3.417847 4.222464 3.670021 2.138659 2.395919 13 H 4.229535 5.132331 4.312789 2.513691 2.538392 14 H 3.700872 4.343215 4.217911 2.477059 2.444727 15 C 2.719072 3.451258 2.772997 2.520770 3.239997 16 H 3.115820 3.918888 2.774417 2.957962 3.754959 6 7 8 9 10 6 H 0.000000 7 C 2.149891 0.000000 8 H 3.075879 1.075822 0.000000 9 C 3.442979 2.531285 2.937857 0.000000 10 H 4.051515 3.210623 3.694251 1.073373 0.000000 11 H 3.977150 2.564531 2.547989 1.073793 1.824775 12 C 2.480189 2.685871 3.088692 2.440461 3.411382 13 H 2.565443 3.455847 3.934157 3.405876 4.288896 14 H 3.161575 2.763614 2.768031 2.729533 3.795693 15 C 2.605462 2.594616 3.222663 1.369287 2.138274 16 H 2.624102 3.235408 4.054037 2.103313 2.443817 11 12 13 14 15 11 H 0.000000 12 C 2.727842 0.000000 13 H 3.791712 1.073835 0.000000 14 H 2.578649 1.074335 1.826425 0.000000 15 C 2.137090 1.391611 2.155363 2.151804 0.000000 16 H 3.069516 2.113131 2.448051 3.075912 1.075674 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): 4.6207791 3.9471719 2.4990705 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 231.7133000406 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000011 -0.000039 -0.000057 Rot= 1.000000 0.000349 0.000125 -0.000043 Ang= 0.04 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=4724461. 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) = -231.586416880 A.U. after 12 cycles NFock= 12 Conv=0.40D-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=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= 4.88D-02 7.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 7.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-10 4.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-12 3.31D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018049309 -0.011896840 0.018755142 2 1 -0.001752334 -0.000486887 -0.003784570 3 1 -0.000699243 -0.001980993 -0.005494451 4 6 -0.000418311 -0.009186815 0.032024379 5 1 0.001534862 -0.000385119 -0.010875444 6 1 -0.000257301 -0.002248859 -0.008193135 7 6 0.001137181 -0.003948576 -0.060870525 8 1 0.000194497 -0.000038549 -0.001587821 9 6 -0.007617312 0.015238358 -0.008606626 10 1 -0.001470522 0.000426362 0.007804693 11 1 0.000071392 0.002199671 0.007028177 12 6 0.014122379 0.005808716 -0.042279427 13 1 0.001747311 0.000198749 0.004748253 14 1 0.000484676 0.002034917 0.008150849 15 6 0.010662759 0.004156593 0.061845077 16 1 0.000309275 0.000109272 0.001335428 ------------------------------------------------------------------- Cartesian Forces: Max 0.061845077 RMS 0.016108869 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 = 0.000007253 at pt 31 Maximum DWI gradient std dev = 0.012779289 at pt 33 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 = 0.30364 NET REACTION COORDINATE UP TO THIS POINT = 0.53260 # 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 1.295664 0.032777 -1.123127 2 1 0 2.233326 -0.487487 -1.174846 3 1 0 1.343847 1.101685 -1.212296 4 6 0 -1.142282 -0.016719 -1.047098 5 1 0 -2.042807 -0.585905 -1.180337 6 1 0 -1.232373 1.043649 -1.195946 7 6 0 0.106727 -0.632976 -1.145388 8 1 0 0.130220 -1.706646 -1.084398 9 6 0 1.125737 -0.003096 1.105209 10 1 0 2.050037 0.536411 1.177872 11 1 0 1.198197 -1.071563 1.178622 12 6 0 -1.307341 -0.013496 1.055936 13 1 0 -2.227458 0.531993 1.155345 14 1 0 -1.377360 -1.077239 1.192189 15 6 0 -0.077585 0.634053 1.157013 16 1 0 -0.086575 1.708642 1.113493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073574 0.000000 3 H 1.073703 1.821550 0.000000 4 C 2.439633 3.410671 2.731109 0.000000 5 H 3.395795 4.277269 3.783967 1.073625 0.000000 6 H 2.723625 3.788917 2.576925 1.074547 1.820026 7 C 1.362826 2.131774 2.131665 1.396230 2.150333 8 H 2.094123 2.432609 3.062021 2.115776 2.446897 9 C 2.235094 2.580706 2.576615 3.126743 3.950070 10 H 2.473322 2.572400 2.555609 3.930311 4.855112 11 H 2.554821 2.636560 3.234302 3.397700 4.037902 12 C 3.395010 4.211577 3.662964 2.109504 2.422701 13 H 4.225285 5.134951 4.322556 2.515839 2.595997 14 H 3.706464 4.357490 4.234882 2.488850 2.512590 15 C 2.728806 3.469255 2.802280 2.532822 3.288403 16 H 3.117944 3.929557 2.797105 2.959652 3.788594 6 7 8 9 10 6 H 0.000000 7 C 2.146350 0.000000 8 H 3.071356 1.075657 0.000000 9 C 3.457119 2.549572 2.947460 0.000000 10 H 4.082464 3.246761 3.719525 1.072697 0.000000 11 H 4.002544 2.604743 2.581698 1.073435 1.819674 12 C 2.488804 2.688712 3.084537 2.433599 3.404300 13 H 2.603950 3.478353 3.947986 3.395990 4.277557 14 H 3.197245 2.804309 2.802106 2.725223 3.788287 15 C 2.652870 2.634461 3.247457 1.362581 2.129964 16 H 2.662437 3.259308 4.067176 2.097574 2.437906 11 12 13 14 15 11 H 0.000000 12 C 2.722550 0.000000 13 H 3.782465 1.074269 0.000000 14 H 2.575598 1.074717 1.820343 0.000000 15 C 2.130073 1.393497 2.152294 2.149225 0.000000 16 H 3.063401 2.111715 2.443284 3.071392 1.075508 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): 4.6173891 3.9459166 2.4927039 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 231.6572763509 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000038 -0.000018 -0.000098 Rot= 1.000000 0.000252 0.000138 -0.000021 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=4724461. 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) = -231.596738362 A.U. after 12 cycles NFock= 12 Conv=0.60D-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=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= 4.86D-02 7.77D-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= 1.96D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 3.07D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013729577 -0.009942899 0.010386926 2 1 -0.001296273 -0.000742130 -0.002002119 3 1 -0.000846650 -0.001255699 -0.002825683 4 6 -0.004928397 -0.007587315 0.030246926 5 1 0.001487931 -0.000392708 -0.007847714 6 1 -0.000053353 -0.001771999 -0.004990543 7 6 0.001391307 -0.006176466 -0.048323022 8 1 0.000132360 -0.000435675 -0.002776950 9 6 -0.004162124 0.013061496 0.000048919 10 1 -0.000752122 0.000843311 0.005120493 11 1 -0.000158066 0.001478651 0.004097638 12 6 0.009914570 0.003732519 -0.041200844 13 1 0.001612274 0.000366866 0.002795894 14 1 0.000672973 0.001643084 0.004919756 15 6 0.010228232 0.006706037 0.049827713 16 1 0.000486917 0.000472927 0.002522609 ------------------------------------------------------------------- Cartesian Forces: Max 0.049827713 RMS 0.013389135 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 = 0.000003053 at pt 26 Maximum DWI gradient std dev = 0.006221916 at pt 36 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.83579 # 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 1.289665 0.028171 -1.120203 2 1 0 2.226988 -0.491693 -1.182667 3 1 0 1.338970 1.095749 -1.222176 4 6 0 -1.145352 -0.020083 -1.032149 5 1 0 -2.037505 -0.589312 -1.219009 6 1 0 -1.232800 1.035710 -1.217468 7 6 0 0.107659 -0.636266 -1.166233 8 1 0 0.130917 -1.709864 -1.103346 9 6 0 1.124187 0.002967 1.107450 10 1 0 2.047350 0.541460 1.201122 11 1 0 1.197183 -1.064355 1.195407 12 6 0 -1.303239 -0.011961 1.035479 13 1 0 -2.219643 0.534388 1.167031 14 1 0 -1.373505 -1.070333 1.213233 15 6 0 -0.072460 0.637690 1.178748 16 1 0 -0.083434 1.712079 1.131052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073655 0.000000 3 H 1.073569 1.819370 0.000000 4 C 2.437087 3.408483 2.730027 0.000000 5 H 3.385426 4.265765 3.773596 1.074651 0.000000 6 H 2.717983 3.782104 2.572476 1.075495 1.813353 7 C 1.356737 2.124319 2.125825 1.402746 2.146326 8 H 2.088958 2.425643 3.056955 2.118795 2.443577 9 C 2.233933 2.589497 2.582142 3.119170 3.969823 10 H 2.495216 2.604251 2.584842 3.936518 4.880750 11 H 2.562073 2.653992 3.245128 3.397055 4.064268 12 C 3.372200 4.196763 3.647642 2.073663 2.440327 13 H 4.219353 5.132879 4.322865 2.509567 2.643684 14 H 3.707306 4.363338 4.240360 2.489341 2.566725 15 C 2.740817 3.484142 2.822479 2.543979 3.334093 16 H 3.128753 3.943090 2.817939 2.967742 3.825909 6 7 8 9 10 6 H 0.000000 7 C 2.143586 0.000000 8 H 3.067723 1.075689 0.000000 9 C 3.468024 2.571299 2.967826 0.000000 10 H 4.105271 3.279301 3.748566 1.072837 0.000000 11 H 4.017096 2.635843 2.614932 1.073425 1.816992 12 C 2.485628 2.688480 3.084518 2.428538 3.400023 13 H 2.628881 3.497268 3.964393 3.386319 4.267135 14 H 3.219243 2.836216 2.835282 2.720593 3.781571 15 C 2.691962 2.674760 3.280294 1.356437 2.122111 16 H 2.700753 3.290708 4.092453 2.092838 2.432180 11 12 13 14 15 11 H 0.000000 12 C 2.717576 0.000000 13 H 3.772464 1.074988 0.000000 14 H 2.570757 1.075492 1.814721 0.000000 15 C 2.123495 1.399068 2.149698 2.147383 0.000000 16 H 3.058220 2.114089 2.439598 3.068037 1.075503 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): 4.6110554 3.9438122 2.4853959 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 231.5325267531 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000111 0.000006 -0.000133 Rot= 1.000000 0.000083 0.000133 -0.000003 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=4724461. 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) = -231.604992102 A.U. after 12 cycles NFock= 12 Conv=0.58D-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=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= 4.82D-02 8.12D-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 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-12 3.11D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010708820 -0.008813631 0.001716518 2 1 -0.000902923 -0.000639179 -0.000823321 3 1 -0.000809305 -0.000866135 -0.000687845 4 6 -0.008064016 -0.006295922 0.030314247 5 1 0.001218577 -0.000147767 -0.005225958 6 1 -0.000071452 -0.001409507 -0.002462045 7 6 0.002251080 -0.006897887 -0.036789448 8 1 0.000117982 -0.000624979 -0.003555442 9 6 -0.002081673 0.011575306 0.008730601 10 1 -0.000325369 0.000755914 0.002974605 11 1 -0.000175724 0.001100074 0.001782364 12 6 0.006790030 0.002237471 -0.041765177 13 1 0.001334829 0.000233085 0.001248093 14 1 0.000644813 0.001356585 0.002352694 15 6 0.010200938 0.007770613 0.038833746 16 1 0.000581033 0.000665957 0.003356371 ------------------------------------------------------------------- Cartesian Forces: Max 0.041765177 RMS 0.011545558 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 = 0.000003236 at pt 18 Maximum DWI gradient std dev = 0.006575169 at pt 36 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 = 0.30246 NET REACTION COORDINATE UP TO THIS POINT = 1.13825 # 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 1.284146 0.023338 -1.121684 2 1 0 2.222074 -0.495421 -1.186154 3 1 0 1.333795 1.090880 -1.221682 4 6 0 -1.150293 -0.023232 -1.014259 5 1 0 -2.033361 -0.591291 -1.248218 6 1 0 -1.233705 1.028449 -1.228295 7 6 0 0.109318 -0.640113 -1.184259 8 1 0 0.131781 -1.714247 -1.128624 9 6 0 1.123181 0.009236 1.114749 10 1 0 2.046641 0.546129 1.216154 11 1 0 1.196147 -1.057980 1.201967 12 6 0 -1.300003 -0.010948 1.011094 13 1 0 -2.212553 0.535794 1.171815 14 1 0 -1.369558 -1.063872 1.223207 15 6 0 -0.066507 0.642122 1.198102 16 1 0 -0.079401 1.716755 1.155271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073767 0.000000 3 H 1.073365 1.818421 0.000000 4 C 2.437253 3.409600 2.730378 0.000000 5 H 3.376334 4.256967 3.764059 1.075750 0.000000 6 H 2.713151 3.777084 2.568268 1.076476 1.806490 7 C 1.350667 2.117705 2.120632 1.412821 2.144189 8 H 2.084992 2.420366 3.053234 2.125165 2.441961 9 C 2.242262 2.599308 2.583258 3.114870 3.988484 10 H 2.514000 2.624250 2.597681 3.939454 4.900334 11 H 2.564439 2.659346 3.242009 3.389416 4.080555 12 C 3.350782 4.179430 3.624391 2.030915 2.445220 13 H 4.213033 5.127313 4.314341 2.493957 2.675629 14 H 3.704414 4.362107 4.234213 2.477350 2.602289 15 C 2.754734 3.495180 2.831534 2.551828 3.372581 16 H 3.148245 3.958887 2.835269 2.980139 3.862875 6 7 8 9 10 6 H 0.000000 7 C 2.142370 0.000000 8 H 3.065431 1.075809 0.000000 9 C 3.476142 2.595190 2.997665 0.000000 10 H 4.119300 3.304901 3.778091 1.072993 0.000000 11 H 4.020391 2.655162 2.644848 1.073257 1.815683 12 C 2.469738 2.683582 3.087010 2.425484 3.398884 13 H 2.638443 3.510687 3.981282 3.377520 4.259438 14 H 3.225853 2.857016 2.864981 2.716077 3.776582 15 C 2.720111 2.711215 3.317446 1.350130 2.115404 16 H 2.736343 3.326236 4.127052 2.088892 2.427783 11 12 13 14 15 11 H 0.000000 12 C 2.713572 0.000000 13 H 3.763012 1.075874 0.000000 14 H 2.565800 1.076327 1.808926 0.000000 15 C 2.117701 1.408185 2.148840 2.146856 0.000000 16 H 3.054237 2.120287 2.438295 3.066107 1.075564 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): 4.6029594 3.9425732 2.4781543 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 231.3930656276 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000149 0.000028 -0.000158 Rot= 1.000000 -0.000105 0.000109 0.000010 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=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) = -231.612126923 A.U. after 12 cycles NFock= 12 Conv=0.97D-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=4700929. 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= 4.74D-02 7.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-05 8.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-12 3.18D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 1.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008648408 -0.008202080 -0.006557480 2 1 -0.000577104 -0.000463262 -0.000366997 3 1 -0.000743433 -0.000613833 0.000701890 4 6 -0.009784691 -0.005097627 0.032537366 5 1 0.000816552 0.000090836 -0.003266451 6 1 -0.000165871 -0.001082393 -0.000845638 7 6 0.003187137 -0.006589240 -0.027316276 8 1 0.000143581 -0.000630190 -0.003839178 9 6 -0.001214920 0.010475568 0.016560987 10 1 0.000038826 0.000600106 0.001693045 11 1 -0.000147138 0.000836825 0.000299691 12 6 0.004710973 0.001182072 -0.044049183 13 1 0.001041989 0.000005761 0.000184951 14 1 0.000541446 0.001061769 0.000671543 15 6 0.010187068 0.007732761 0.029855351 16 1 0.000613991 0.000692928 0.003736378 ------------------------------------------------------------------- Cartesian Forces: Max 0.044049183 RMS 0.010822348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004936 at pt 14 Maximum DWI gradient std dev = 0.006111198 at pt 36 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 = 0.30227 NET REACTION COORDINATE UP TO THIS POINT = 1.44052 # 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 1.279437 0.018608 -1.127727 2 1 0 2.218812 -0.498159 -1.188773 3 1 0 1.328805 1.087147 -1.213959 4 6 0 -1.156184 -0.025807 -0.993988 5 1 0 -2.030932 -0.591447 -1.266982 6 1 0 -1.235187 1.022350 -1.230951 7 6 0 0.111515 -0.643775 -1.198186 8 1 0 0.132863 -1.718643 -1.155473 9 6 0 1.122490 0.015176 1.126480 10 1 0 2.047671 0.549824 1.225822 11 1 0 1.195208 -1.052758 1.201094 12 6 0 -1.297621 -0.010482 0.984148 13 1 0 -2.206792 0.535619 1.170743 14 1 0 -1.366097 -1.058358 1.224474 15 6 0 -0.060408 0.646519 1.213660 16 1 0 -0.075170 1.721566 1.181759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073871 0.000000 3 H 1.073149 1.818225 0.000000 4 C 2.439695 3.413452 2.731708 0.000000 5 H 3.368992 4.251487 3.756104 1.076874 0.000000 6 H 2.709518 3.774100 2.564867 1.077510 1.799680 7 C 1.344529 2.112343 2.116161 1.425006 2.144190 8 H 2.081693 2.416996 3.050599 2.133873 2.442338 9 C 2.259667 2.612629 2.582507 3.112944 4.005087 10 H 2.532107 2.637770 2.599619 3.940000 4.914425 11 H 2.564825 2.658347 3.229478 3.376693 4.088054 12 C 3.331980 4.162297 3.596467 1.983244 2.437796 13 H 4.207619 5.120740 4.300167 2.470837 2.691414 14 H 3.700211 4.357655 4.220385 2.455972 2.620566 15 C 2.769756 3.503828 2.831501 2.554693 3.401339 16 H 3.173129 3.976047 2.848350 2.992620 3.895043 6 7 8 9 10 6 H 0.000000 7 C 2.142581 0.000000 8 H 3.064360 1.075928 0.000000 9 C 3.482890 2.619229 3.031963 0.000000 10 H 4.127490 3.324033 3.805654 1.073162 0.000000 11 H 4.015935 2.664245 2.669342 1.073005 1.815372 12 C 2.444852 2.673819 3.089026 2.424429 3.400490 13 H 2.636106 3.518145 3.995869 3.370006 4.254843 14 H 3.221117 2.867839 2.889119 2.712037 3.773601 15 C 2.738152 2.740696 3.353228 1.343667 2.110330 16 H 2.766895 3.360629 4.164249 2.085476 2.425154 11 12 13 14 15 11 H 0.000000 12 C 2.710647 0.000000 13 H 3.754660 1.076864 0.000000 14 H 2.561418 1.077260 1.802891 0.000000 15 C 2.112882 1.419515 2.149676 2.147451 0.000000 16 H 3.051411 2.129184 2.439345 3.065337 1.075621 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): 4.5946369 3.9428429 2.4718405 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 231.2800269949 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000149 0.000039 -0.000157 Rot= 1.000000 -0.000233 0.000077 0.000013 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=4724436. 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) = -231.618964927 A.U. after 12 cycles NFock= 12 Conv=0.79D-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=4700853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 6.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 8.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-12 3.23D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007000824 -0.007604369 -0.013443615 2 1 -0.000375696 -0.000322473 -0.000504703 3 1 -0.000700292 -0.000537719 0.001406602 4 6 -0.010393903 -0.003913040 0.035629659 5 1 0.000477493 0.000251392 -0.001881284 6 1 -0.000231846 -0.000874730 0.000056574 7 6 0.003626720 -0.005942257 -0.020241672 8 1 0.000161379 -0.000541672 -0.003757851 9 6 -0.000680504 0.009431962 0.022677531 10 1 0.000212804 0.000454174 0.001248719 11 1 -0.000147136 0.000734964 -0.000459878 12 6 0.003470486 0.000359558 -0.046777434 13 1 0.000829200 -0.000195144 -0.000523782 14 1 0.000458151 0.000858557 -0.000310058 15 6 0.009705777 0.007220401 0.023123432 16 1 0.000588190 0.000620395 0.003757759 ------------------------------------------------------------------- Cartesian Forces: Max 0.046777434 RMS 0.010864154 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 = 0.000007262 at pt 14 Maximum DWI gradient std dev = 0.005827067 at pt 25 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 = 0.30296 NET REACTION COORDINATE UP TO THIS POINT = 1.74348 # 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 1.275651 0.014252 -1.137193 2 1 0 2.216709 -0.500114 -1.193694 3 1 0 1.324137 1.084033 -1.203128 4 6 0 -1.162184 -0.027735 -0.972217 5 1 0 -2.029820 -0.590256 -1.277035 6 1 0 -1.236934 1.017202 -1.228780 7 6 0 0.113755 -0.647006 -1.208473 8 1 0 0.133921 -1.722465 -1.180882 9 6 0 1.122111 0.020498 1.141106 10 1 0 2.049500 0.552654 1.234546 11 1 0 1.194254 -1.048319 1.196684 12 6 0 -1.295788 -0.010446 0.956037 13 1 0 -2.202137 0.534126 1.165415 14 1 0 -1.363097 -1.053652 1.220336 15 6 0 -0.054820 0.650513 1.225699 16 1 0 -0.071355 1.725869 1.207484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.072908 1.818322 0.000000 4 C 2.443772 3.418934 2.733339 0.000000 5 H 3.363201 4.248302 3.749364 1.078024 0.000000 6 H 2.706914 3.772417 2.562072 1.078566 1.793019 7 C 1.338786 2.108130 2.112238 1.437822 2.145421 8 H 2.078856 2.415018 3.048531 2.143721 2.443955 9 C 2.283475 2.630679 2.582122 3.112308 4.019340 10 H 2.552227 2.651911 2.598224 3.939742 4.924949 11 H 2.565670 2.657037 3.212926 3.361327 4.089469 12 C 3.315799 4.147138 3.567056 1.932954 2.421072 13 H 4.203247 5.114807 4.283341 2.442675 2.694344 14 H 3.696126 4.353039 4.202868 2.429024 2.626046 15 C 2.785361 3.512442 2.826422 2.552863 3.421083 16 H 3.200245 3.994483 2.858391 3.002687 3.920823 6 7 8 9 10 6 H 0.000000 7 C 2.143446 0.000000 8 H 3.063873 1.076002 0.000000 9 C 3.489252 2.642511 3.066932 0.000000 10 H 4.133332 3.339855 3.831436 1.073299 0.000000 11 H 4.007484 2.667079 2.689163 1.072690 1.815487 12 C 2.415150 2.660286 3.088932 2.425169 3.403763 13 H 2.626243 3.520479 4.006805 3.363783 4.252239 14 H 3.209754 2.871509 2.907615 2.708567 3.771768 15 C 2.748877 2.763542 3.385009 1.337626 2.106612 16 H 2.792162 3.391408 4.199695 2.082561 2.423879 11 12 13 14 15 11 H 0.000000 12 C 2.708395 0.000000 13 H 3.747076 1.077899 0.000000 14 H 2.557466 1.078268 1.796675 0.000000 15 C 2.108805 1.431638 2.151314 2.148440 0.000000 16 H 3.049263 2.139451 2.441773 3.065045 1.075638 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): 4.5868720 3.9440391 2.4664822 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 231.2051769755 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000122 0.000039 -0.000139 Rot= 1.000000 -0.000289 0.000050 0.000011 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=4724434. 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) = -231.625865250 A.U. after 12 cycles NFock= 12 Conv=0.72D-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=4700845. 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 6.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 8.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-12 3.30D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005558783 -0.006891435 -0.018385090 2 1 -0.000253057 -0.000236851 -0.000992292 3 1 -0.000654316 -0.000540026 0.001639791 4 6 -0.010115281 -0.002884350 0.037913531 5 1 0.000248022 0.000346426 -0.000826545 6 1 -0.000253046 -0.000754513 0.000580233 7 6 0.003361747 -0.005293313 -0.015065947 8 1 0.000134512 -0.000445565 -0.003507691 9 6 -0.000125853 0.008380139 0.026742311 10 1 0.000270311 0.000351574 0.001386203 11 1 -0.000152341 0.000704442 -0.000751224 12 6 0.002890421 -0.000214297 -0.048417311 13 1 0.000687307 -0.000339997 -0.001053497 14 1 0.000411216 0.000734338 -0.000917917 15 6 0.008607732 0.006557535 0.018064683 16 1 0.000501408 0.000525895 0.003590762 ------------------------------------------------------------------- Cartesian Forces: Max 0.048417311 RMS 0.011040625 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 = 0.000008376 at pt 14 Maximum DWI gradient std dev = 0.005269678 at pt 25 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 = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 2.04703 # 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 1.272670 0.010328 -1.148938 2 1 0 2.215275 -0.501617 -1.202619 3 1 0 1.319863 1.081087 -1.191773 4 6 0 -1.167815 -0.029140 -0.949674 5 1 0 -2.029577 -0.588278 -1.280269 6 1 0 -1.238699 1.012683 -1.223703 7 6 0 0.115643 -0.649860 -1.216109 8 1 0 0.134615 -1.725676 -1.204253 9 6 0 1.122078 0.025210 1.157487 10 1 0 2.051519 0.554921 1.245483 11 1 0 1.193325 -1.044242 1.191265 12 6 0 -1.294149 -0.010673 0.927596 13 1 0 -2.198224 0.531727 1.156771 14 1 0 -1.360334 -1.049509 1.212687 15 6 0 -0.050059 0.654080 1.235077 16 1 0 -0.068336 1.729550 1.231654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073999 0.000000 3 H 1.072653 1.818469 0.000000 4 C 2.448924 3.425276 2.734915 0.000000 5 H 3.358633 4.246447 3.743442 1.079149 0.000000 6 H 2.705046 3.771403 2.559675 1.079588 1.786551 7 C 1.333819 2.104902 2.108771 1.450361 2.147063 8 H 2.076521 2.414015 3.046783 2.153919 2.446054 9 C 2.311384 2.653813 2.583218 3.112345 4.031371 10 H 2.576129 2.671384 2.598536 3.940045 4.933729 11 H 2.568067 2.658854 3.195607 3.345001 4.086989 12 C 3.301665 4.134598 3.537898 1.881606 2.397739 13 H 4.199436 5.110137 4.265489 2.411105 2.687382 14 H 3.692321 4.349582 4.183816 2.398754 2.622108 15 C 2.801349 3.522746 2.819330 2.547412 3.433499 16 H 3.228195 4.014806 2.867159 3.009990 3.940629 6 7 8 9 10 6 H 0.000000 7 C 2.144376 0.000000 8 H 3.063491 1.076048 0.000000 9 C 3.495488 2.665068 3.101370 0.000000 10 H 4.139077 3.355376 3.857052 1.073405 0.000000 11 H 3.997217 2.666905 2.706238 1.072355 1.815699 12 C 2.382942 2.644153 3.086645 2.427404 3.407997 13 H 2.611257 3.518621 4.014030 3.358715 4.250733 14 H 3.194280 2.870065 2.921244 2.705630 3.770413 15 C 2.754462 2.781373 3.412869 1.332443 2.103942 16 H 2.812903 3.418624 4.232425 2.080232 2.423578 11 12 13 14 15 11 H 0.000000 12 C 2.706532 0.000000 13 H 3.739983 1.078921 0.000000 14 H 2.553754 1.079277 1.790390 0.000000 15 C 2.105284 1.443677 2.153071 2.149312 0.000000 16 H 3.047515 2.150220 2.444752 3.064766 1.075631 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): 4.5798822 3.9452000 2.4617010 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 231.1641647781 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000087 0.000031 -0.000116 Rot= 1.000000 -0.000309 0.000033 0.000008 Ang= -0.04 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=4724434. 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) = -231.632807557 A.U. after 12 cycles NFock= 12 Conv=0.59D-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=4700845. 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 6.13D-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 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-12 3.37D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004343874 -0.006119449 -0.021430459 2 1 -0.000180123 -0.000190647 -0.001625989 3 1 -0.000584666 -0.000557368 0.001587139 4 6 -0.009125349 -0.002073491 0.038441974 5 1 0.000091878 0.000388155 0.000022636 6 1 -0.000243199 -0.000668406 0.000909269 7 6 0.002558832 -0.004709008 -0.011206552 8 1 0.000056431 -0.000360184 -0.003207488 9 6 0.000416691 0.007366484 0.028939614 10 1 0.000274854 0.000290723 0.001844495 11 1 -0.000134593 0.000690728 -0.000773334 12 6 0.002797232 -0.000529877 -0.048134899 13 1 0.000581012 -0.000431197 -0.001473205 14 1 0.000389718 0.000639446 -0.001331136 15 6 0.007083258 0.005833870 0.014092686 16 1 0.000361897 0.000430220 0.003345249 ------------------------------------------------------------------- Cartesian Forces: Max 0.048134899 RMS 0.010967810 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 = 0.000008224 at pt 19 Maximum DWI gradient std dev = 0.004663911 at pt 71 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 2.35087 # 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 1.270287 0.006777 -1.162271 2 1 0 2.214157 -0.502916 -1.216357 3 1 0 1.316063 1.078049 -1.181164 4 6 0 -1.172833 -0.030164 -0.926937 5 1 0 -2.029960 -0.585911 -1.278064 6 1 0 -1.240354 1.008600 -1.216671 7 6 0 0.116979 -0.652445 -1.221897 8 1 0 0.134635 -1.728378 -1.225971 9 6 0 1.122363 0.029443 1.175071 10 1 0 2.053442 0.556904 1.260480 11 1 0 1.192590 -1.040240 1.186134 12 6 0 -1.292430 -0.011030 0.899345 13 1 0 -2.194815 0.528721 1.145332 14 1 0 -1.357607 -1.045813 1.202426 15 6 0 -0.046196 0.657280 1.242515 16 1 0 -0.066362 1.732648 1.254481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074058 0.000000 3 H 1.072416 1.818587 0.000000 4 C 2.454707 3.432049 2.736306 0.000000 5 H 3.355044 4.245377 3.738184 1.080190 0.000000 6 H 2.703688 3.770719 2.557606 1.080526 1.780369 7 C 1.329756 2.102510 2.105724 1.462138 2.148704 8 H 2.074736 2.413765 3.045293 2.163983 2.448146 9 C 2.342127 2.682228 2.586298 3.112862 4.041493 10 H 2.604936 2.698846 2.603256 3.941864 4.942105 11 H 2.572409 2.665386 3.179071 3.328746 4.082097 12 C 3.289088 4.124839 3.509821 1.830294 2.369714 13 H 4.195759 5.106945 4.247424 2.377204 2.672532 14 H 3.688572 4.347729 4.164229 2.366405 2.610823 15 C 2.817673 3.535718 2.811942 2.539373 3.440082 16 H 3.256678 4.037766 2.876102 3.015024 3.955403 6 7 8 9 10 6 H 0.000000 7 C 2.145099 0.000000 8 H 3.062961 1.076085 0.000000 9 C 3.501657 2.687233 3.135369 0.000000 10 H 4.146009 3.372626 3.884169 1.073508 0.000000 11 H 3.986281 2.665697 2.722325 1.072043 1.815892 12 C 2.349442 2.626311 3.082655 2.430820 3.412891 13 H 2.592361 3.513306 4.017949 3.354673 4.249911 14 H 3.175908 2.864696 2.930835 2.703178 3.769260 15 C 2.756272 2.795592 3.437658 1.328254 2.102112 16 H 2.830034 3.443070 4.262832 2.078528 2.424041 11 12 13 14 15 11 H 0.000000 12 C 2.704967 0.000000 13 H 3.733339 1.079880 0.000000 14 H 2.550255 1.080223 1.784190 0.000000 15 C 2.102224 1.455165 2.154655 2.149868 0.000000 16 H 3.046069 2.160967 2.447788 3.064289 1.075623 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): 4.5738026 3.9452590 2.4570510 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 231.1490862773 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000048 0.000020 -0.000094 Rot= 1.000000 -0.000317 0.000021 0.000004 Ang= -0.04 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=4724461. 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) = -231.639612666 A.U. after 11 cycles NFock= 11 Conv=0.73D-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=4700877. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 5.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 3.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415192 -0.005371272 -0.022932966 2 1 -0.000150909 -0.000167825 -0.002266516 3 1 -0.000488603 -0.000572793 0.001372455 4 6 -0.007630210 -0.001447202 0.036917937 5 1 -0.000018496 0.000385698 0.000675368 6 1 -0.000214016 -0.000586949 0.001096636 7 6 0.001506783 -0.004172596 -0.008287509 8 1 -0.000059925 -0.000281825 -0.002904201 9 6 0.000828386 0.006446802 0.029674964 10 1 0.000242507 0.000259539 0.002426997 11 1 -0.000084333 0.000681296 -0.000647767 12 6 0.003004199 -0.000645225 -0.045700462 13 1 0.000490588 -0.000476035 -0.001768242 14 1 0.000382519 0.000544501 -0.001596469 15 6 0.005418915 0.005071119 0.010870350 16 1 0.000187789 0.000332769 0.003069425 ------------------------------------------------------------------- Cartesian Forces: Max 0.045700462 RMS 0.010521339 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= -0.0021745023 Current lowest Hessian eigenvalue = 0.0006760504 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007561 at pt 19 Maximum DWI gradient std dev = 0.004220484 at pt 71 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 = 0.30394 NET REACTION COORDINATE UP TO THIS POINT = 2.65481 # 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 1.268284 0.003486 -1.176901 2 1 0 2.213055 -0.504191 -1.235408 3 1 0 1.312825 1.074761 -1.171922 4 6 0 -1.177094 -0.030904 -0.904553 5 1 0 -2.030824 -0.583409 -1.271542 6 1 0 -1.241822 1.004877 -1.208340 7 6 0 0.117686 -0.654848 -1.226400 8 1 0 0.133717 -1.730661 -1.246642 9 6 0 1.122888 0.033361 1.193729 10 1 0 2.055068 0.558842 1.280719 11 1 0 1.192275 -1.036101 1.181970 12 6 0 -1.290438 -0.011439 0.871735 13 1 0 -2.191762 0.525299 1.131599 14 1 0 -1.354752 -1.042546 1.190137 15 6 0 -0.043186 0.660170 1.248520 16 1 0 -0.065628 1.735200 1.276441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074128 0.000000 3 H 1.072212 1.818662 0.000000 4 C 2.460738 3.438979 2.737459 0.000000 5 H 3.352240 4.244772 3.733556 1.081109 0.000000 6 H 2.702666 3.770171 2.555862 1.081351 1.774590 7 C 1.326547 2.100797 2.103062 1.472871 2.150171 8 H 2.073493 2.414126 3.044056 2.173574 2.449907 9 C 2.375273 2.716272 2.591697 3.113974 4.050168 10 H 2.639573 2.736036 2.613914 3.945895 4.951089 11 H 2.578913 2.677431 3.164029 3.313294 4.075907 12 C 3.277833 4.117926 3.483295 1.780007 2.338580 13 H 4.192061 5.105387 4.229686 2.341971 2.651456 14 H 3.684748 4.347682 4.144669 2.332962 2.593790 15 C 2.834406 3.551937 2.805208 2.529636 3.442079 16 H 3.285886 4.064068 2.886311 3.018479 3.966126 6 7 8 9 10 6 H 0.000000 7 C 2.145525 0.000000 8 H 3.062147 1.076124 0.000000 9 C 3.507939 2.709444 3.169486 0.000000 10 H 4.154979 3.392954 3.914201 1.073619 0.000000 11 H 3.975425 2.664647 2.738817 1.071775 1.816042 12 C 2.315594 2.607481 3.077574 2.435124 3.418318 13 H 2.570544 3.505204 4.019109 3.351532 4.249579 14 H 3.155533 2.856228 2.937164 2.701164 3.768225 15 C 2.755307 2.807202 3.460232 1.324998 2.100946 16 H 2.844458 3.465566 4.291606 2.077419 2.425116 11 12 13 14 15 11 H 0.000000 12 C 2.703710 0.000000 13 H 3.727226 1.080741 0.000000 14 H 2.547048 1.081064 1.778244 0.000000 15 C 2.099555 1.465832 2.155978 2.150083 0.000000 16 H 3.044890 2.171335 2.450568 3.063521 1.075627 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): 4.5688375 3.9428899 2.4520354 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 231.1496864801 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000007 0.000007 -0.000074 Rot= 1.000000 -0.000322 0.000014 -0.000001 Ang= -0.04 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=4724461. 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) = -231.646066814 A.U. after 11 cycles NFock= 11 Conv=0.50D-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=4700877. 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 5.73D-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= 2.07D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-12 3.33D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002784168 -0.004708455 -0.023290706 2 1 -0.000164440 -0.000158655 -0.002822600 3 1 -0.000373034 -0.000582400 0.001073556 4 6 -0.005847290 -0.000949314 0.033369348 5 1 -0.000090093 0.000350932 0.001101260 6 1 -0.000170957 -0.000498972 0.001145652 7 6 0.000451160 -0.003666175 -0.006108553 8 1 -0.000194499 -0.000206972 -0.002609313 9 6 0.001034233 0.005655724 0.029352932 10 1 0.000173162 0.000248675 0.002998230 11 1 -0.000004285 0.000673400 -0.000446037 12 6 0.003333388 -0.000638482 -0.041186066 13 1 0.000410935 -0.000482575 -0.001898636 14 1 0.000382932 0.000440418 -0.001708130 15 6 0.003842208 0.004289966 0.008249230 16 1 0.000000750 0.000232887 0.002779835 ------------------------------------------------------------------- Cartesian Forces: Max 0.041186066 RMS 0.009703817 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 = 0.000006848 at pt 19 Maximum DWI gradient std dev = 0.003984098 at pt 71 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 = 0.30398 NET REACTION COORDINATE UP TO THIS POINT = 2.95879 # 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 1.266451 0.000319 -1.192846 2 1 0 2.211658 -0.505603 -1.260260 3 1 0 1.310246 1.071095 -1.164432 4 6 0 -1.180494 -0.031407 -0.883166 5 1 0 -2.032027 -0.580932 -1.261835 6 1 0 -1.243017 1.001512 -1.199378 7 6 0 0.117754 -0.657138 -1.230048 8 1 0 0.131623 -1.732582 -1.266862 9 6 0 1.123552 0.037135 1.213637 10 1 0 2.056166 0.560971 1.307186 11 1 0 1.192643 -1.031639 1.179223 12 6 0 -1.288036 -0.011861 0.845306 13 1 0 -2.188945 0.521579 1.116258 14 1 0 -1.351604 -1.039756 1.176411 15 6 0 -0.040943 0.662796 1.253470 16 1 0 -0.066318 1.737214 1.298045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074206 0.000000 3 H 1.072048 1.818709 0.000000 4 C 2.466667 3.445832 2.738322 0.000000 5 H 3.350010 4.244354 3.729540 1.081886 0.000000 6 H 2.701826 3.769600 2.554450 1.082045 1.769341 7 C 1.324062 2.099598 2.100746 1.482334 2.151366 8 H 2.072742 2.414968 3.043066 2.182400 2.451061 9 C 2.411003 2.756575 2.599834 3.116071 4.058034 10 H 2.681071 2.784518 2.631638 3.952786 4.961565 11 H 2.587875 2.695586 3.150879 3.299347 4.069447 12 C 3.267968 4.114007 3.458744 1.731924 2.305950 13 H 4.188489 5.105708 4.212820 2.306613 2.625925 14 H 3.680944 4.349658 4.125613 2.299544 2.572652 15 C 2.851774 3.571863 2.799762 2.519068 3.440644 16 H 3.316266 4.094427 2.898696 3.021107 3.973764 6 7 8 9 10 6 H 0.000000 7 C 2.145637 0.000000 8 H 3.060957 1.076163 0.000000 9 C 3.514727 2.732259 3.204480 0.000000 10 H 4.166719 3.417424 3.948414 1.073743 0.000000 11 H 3.965336 2.664625 2.756885 1.071558 1.816165 12 C 2.282473 2.588382 3.072062 2.440046 3.424202 13 H 2.547015 3.495052 4.018151 3.349149 4.249584 14 H 3.134157 2.845427 2.941013 2.699533 3.767270 15 C 2.752485 2.816961 3.481334 1.322530 2.100266 16 H 2.857097 3.486841 4.319423 2.076820 2.426637 11 12 13 14 15 11 H 0.000000 12 C 2.702817 0.000000 13 H 3.721772 1.081485 0.000000 14 H 2.544262 1.081777 1.772716 0.000000 15 C 2.097226 1.475466 2.157008 2.149989 0.000000 16 H 3.043953 2.181016 2.452827 3.062404 1.075642 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): 4.5652777 3.9362465 2.4460184 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 231.1500510189 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000035 -0.000005 -0.000054 Rot= 1.000000 -0.000328 0.000010 -0.000008 Ang= -0.04 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=4724461. 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) = -231.651970988 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=4700877. 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 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 9.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 3.44D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002404017 -0.004161195 -0.022830309 2 1 -0.000217887 -0.000156987 -0.003233545 3 1 -0.000248364 -0.000584574 0.000737421 4 6 -0.003981025 -0.000538446 0.028006763 5 1 -0.000122942 0.000297134 0.001276212 6 1 -0.000115715 -0.000401777 0.001056956 7 6 -0.000448544 -0.003190452 -0.004579486 8 1 -0.000326382 -0.000135389 -0.002320319 9 6 0.001028477 0.005003084 0.028285891 10 1 0.000064906 0.000251005 0.003466443 11 1 0.000096592 0.000665110 -0.000209283 12 6 0.003633387 -0.000573829 -0.034834836 13 1 0.000342569 -0.000458949 -0.001835125 14 1 0.000387838 0.000328359 -0.001656109 15 6 0.002489062 0.003523823 0.006189577 16 1 -0.000177955 0.000133082 0.002479749 ------------------------------------------------------------------- Cartesian Forces: Max 0.034834836 RMS 0.008577793 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 = 0.000006121 at pt 19 Maximum DWI gradient std dev = 0.004100049 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 = 0.30395 NET REACTION COORDINATE UP TO THIS POINT = 3.26274 # 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 1.264603 -0.002878 -1.210350 2 1 0 2.209613 -0.507326 -1.291486 3 1 0 1.308438 1.066920 -1.159102 4 6 0 -1.182930 -0.031685 -0.863656 5 1 0 -2.033393 -0.578568 -1.250270 6 1 0 -1.243797 0.998570 -1.190591 7 6 0 0.117193 -0.659385 -1.233237 8 1 0 0.128128 -1.734177 -1.287151 9 6 0 1.124247 0.040946 1.235188 10 1 0 2.056404 0.563560 1.340890 11 1 0 1.194003 -1.026661 1.178361 12 6 0 -1.285127 -0.012286 0.820844 13 1 0 -2.186248 0.517631 1.100319 14 1 0 -1.347966 -1.037535 1.162013 15 6 0 -0.039378 0.665197 1.257700 16 1 0 -0.068622 1.738674 1.319752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074288 0.000000 3 H 1.071922 1.818761 0.000000 4 C 2.472134 3.452335 2.738821 0.000000 5 H 3.348103 4.243804 3.726095 1.082515 0.000000 6 H 2.700992 3.768811 2.553344 1.082598 1.764764 7 C 1.322147 2.098746 2.098735 1.490275 2.152172 8 H 2.072406 2.416146 3.042314 2.190137 2.451319 9 C 2.449955 2.804051 2.611355 3.119854 4.065956 10 H 2.730682 2.845992 2.657590 3.963284 4.974435 11 H 2.599818 2.720535 3.140050 3.287799 4.063881 12 C 3.259901 4.113417 3.436779 1.687708 2.273783 13 H 4.185509 5.108312 4.197562 2.272793 2.598131 14 H 3.677517 4.353979 4.107650 2.267664 2.549425 15 C 2.870184 3.595986 2.796233 2.508686 3.436999 16 H 3.348418 4.129579 2.914149 3.023759 3.979315 6 7 8 9 10 6 H 0.000000 7 C 2.145444 0.000000 8 H 3.059315 1.076198 0.000000 9 C 3.522653 2.756401 3.241221 0.000000 10 H 4.181979 3.447066 3.988037 1.073878 0.000000 11 H 3.956812 2.666499 2.777664 1.071392 1.816302 12 C 2.251535 2.569920 3.066894 2.445322 3.430433 13 H 2.523447 3.483775 4.015842 3.347357 4.249715 14 H 3.113088 2.833180 2.943224 2.698206 3.766329 15 C 2.748798 2.825561 3.501616 1.320689 2.099893 16 H 2.868904 3.507558 4.346877 2.076624 2.428389 11 12 13 14 15 11 H 0.000000 12 C 2.702381 0.000000 13 H 3.717127 1.082099 0.000000 14 H 2.542045 1.082349 1.767785 0.000000 15 C 2.095211 1.483818 2.157683 2.149617 0.000000 16 H 3.043237 2.189669 2.454268 3.060871 1.075666 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): 4.5635123 3.9226943 2.4381237 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 231.1239344490 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000079 -0.000017 -0.000033 Rot= 1.000000 -0.000335 0.000007 -0.000015 Ang= -0.04 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=4724506. 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) = -231.657172395 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700944. 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 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 9.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-12 3.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002188295 -0.003736555 -0.021784856 2 1 -0.000303935 -0.000157839 -0.003455789 3 1 -0.000126106 -0.000577184 0.000391949 4 6 -0.002226115 -0.000195787 0.021285174 5 1 -0.000120181 0.000238131 0.001205414 6 1 -0.000049522 -0.000296804 0.000849526 7 6 -0.001102235 -0.002760706 -0.003670870 8 1 -0.000435589 -0.000070238 -0.002031048 9 6 0.000858426 0.004484203 0.026684638 10 1 -0.000080881 0.000258997 0.003766201 11 1 0.000205800 0.000653643 0.000039129 12 6 0.003787231 -0.000494880 -0.027129118 13 1 0.000286094 -0.000413843 -0.001579404 14 1 0.000395436 0.000214309 -0.001449632 15 6 0.001428179 0.002815499 0.004710167 16 1 -0.000328308 0.000039055 0.002168520 ------------------------------------------------------------------- Cartesian Forces: Max 0.027129118 RMS 0.007264569 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 = 0.000005116 at pt 28 Maximum DWI gradient std dev = 0.004655112 at pt 36 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.56657 # 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 1.262591 -0.006267 -1.229736 2 1 0 2.206526 -0.509564 -1.329442 3 1 0 1.307534 1.062116 -1.156555 4 6 0 -1.184309 -0.031726 -0.847254 5 1 0 -2.034711 -0.576327 -1.238542 6 1 0 -1.243932 0.996198 -1.182977 7 6 0 0.116036 -0.661657 -1.236427 8 1 0 0.123065 -1.735484 -1.307822 9 6 0 1.124867 0.044973 1.258834 10 1 0 2.055326 0.566923 1.382644 11 1 0 1.196707 -1.020981 1.180022 12 6 0 -1.281669 -0.012724 0.799518 13 1 0 -2.183563 0.513512 1.085240 14 1 0 -1.343603 -1.036018 1.147999 15 6 0 -0.038410 0.667409 1.261584 16 1 0 -0.072697 1.739555 1.341819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074366 0.000000 3 H 1.071829 1.818860 0.000000 4 C 2.476744 3.458121 2.738876 0.000000 5 H 3.346229 4.242737 3.723147 1.082996 0.000000 6 H 2.699959 3.767550 2.552454 1.083002 1.761038 7 C 1.320670 2.098079 2.097008 1.496384 2.152440 8 H 2.072392 2.417470 3.041778 2.196393 2.450396 9 C 2.492905 2.859487 2.627176 3.126305 4.075026 10 H 2.789535 2.921830 2.692943 3.978198 4.990595 11 H 2.615515 2.752942 3.132279 3.279895 4.060694 12 C 3.254408 4.116652 3.418402 1.649756 2.244640 13 H 4.183929 5.113732 4.185017 2.242839 2.570967 14 H 3.675086 4.360996 4.091658 2.239422 2.526762 15 C 2.890176 3.624695 2.795488 2.499814 3.432598 16 H 3.382866 4.170015 2.933570 3.027401 3.983851 6 7 8 9 10 6 H 0.000000 7 C 2.144960 0.000000 8 H 3.057181 1.076221 0.000000 9 C 3.532489 2.782695 3.280451 0.000000 10 H 4.201404 3.482785 4.034020 1.074018 0.000000 11 H 3.950885 2.671365 2.802247 1.071275 1.816513 12 C 2.224777 2.553383 3.063014 2.450656 3.436795 13 H 2.502139 3.472653 4.013136 3.345949 4.249645 14 H 3.094073 2.820670 2.944728 2.697067 3.765261 15 C 2.745407 2.833783 3.521621 1.319336 2.099639 16 H 2.880792 3.528284 4.374336 2.076693 2.430065 11 12 13 14 15 11 H 0.000000 12 C 2.702538 0.000000 13 H 3.713473 1.082578 0.000000 14 H 2.540556 1.082776 1.763665 0.000000 15 C 2.093520 1.490563 2.157884 2.148974 0.000000 16 H 3.042716 2.196858 2.454540 3.058851 1.075691 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): 4.5640234 3.8988424 2.4272296 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 231.0316879063 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000120 -0.000025 -0.000007 Rot= 1.000000 -0.000339 0.000005 -0.000024 Ang= -0.04 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) = -231.661606188 A.U. after 11 cycles NFock= 11 Conv=0.23D-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=4700925. 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 4.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-12 3.75D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002034217 -0.003429448 -0.020323295 2 1 -0.000406943 -0.000157282 -0.003459337 3 1 -0.000018751 -0.000555942 0.000058129 4 6 -0.000779372 0.000082445 0.014108803 5 1 -0.000092564 0.000188876 0.000942446 6 1 0.000023155 -0.000190155 0.000572264 7 6 -0.001468880 -0.002396242 -0.003359432 8 1 -0.000503934 -0.000018608 -0.001738784 9 6 0.000603866 0.004090906 0.024695838 10 1 -0.000254303 0.000263812 0.003849462 11 1 0.000307352 0.000634234 0.000282388 12 6 0.003725786 -0.000433368 -0.019004096 13 1 0.000240717 -0.000358360 -0.001182107 14 1 0.000402602 0.000108430 -0.001132917 15 6 0.000687456 0.002210192 0.003841740 16 1 -0.000431970 -0.000039490 0.001848900 ------------------------------------------------------------------- Cartesian Forces: Max 0.024695838 RMS 0.005967517 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 = 0.000003531 at pt 33 Maximum DWI gradient std dev = 0.005559334 at pt 36 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 = 0.30362 NET REACTION COORDINATE UP TO THIS POINT = 3.87019 # 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 1.260356 -0.009980 -1.251061 2 1 0 2.202107 -0.512513 -1.373330 3 1 0 1.307638 1.056657 -1.157616 4 6 0 -1.184615 -0.031503 -0.835262 5 1 0 -2.035779 -0.574102 -1.228621 6 1 0 -1.243145 0.994598 -1.177532 7 6 0 0.114374 -0.664009 -1.240167 8 1 0 0.116501 -1.736577 -1.328692 9 6 0 1.125311 0.049352 1.284665 10 1 0 2.052457 0.571345 1.432042 11 1 0 1.201022 -1.014513 1.184966 12 6 0 -1.277740 -0.013206 0.782660 13 1 0 -2.180826 0.509273 1.072806 14 1 0 -1.338342 -1.035335 1.135670 15 6 0 -0.037949 0.669455 1.265573 16 1 0 -0.078492 1.739879 1.364005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074423 0.000000 3 H 1.071766 1.819039 0.000000 4 C 2.480168 3.462770 2.738490 0.000000 5 H 3.344136 4.240803 3.720599 1.083340 0.000000 6 H 2.698537 3.765566 2.551616 1.083263 1.758323 7 C 1.319526 2.097454 2.095564 1.500461 2.152063 8 H 2.072576 2.418694 3.041420 2.200830 2.448198 9 C 2.540013 2.922349 2.648139 3.136301 4.086294 10 H 2.857342 3.011189 2.737994 3.997840 5.010474 11 H 2.635686 2.792679 3.128706 3.277025 4.061558 12 C 3.252379 4.123947 3.404917 1.620703 2.221369 13 H 4.184701 5.122278 4.176577 2.219369 2.547805 14 H 3.674380 4.370721 4.078823 2.217179 2.507793 15 C 2.912160 3.657691 2.798637 2.493931 3.429105 16 H 3.419516 4.215140 2.957485 3.032833 3.988382 6 7 8 9 10 6 H 0.000000 7 C 2.144239 0.000000 8 H 3.054637 1.076217 0.000000 9 C 3.544784 2.811700 3.322180 0.000000 10 H 4.224927 3.524623 4.086084 1.074149 0.000000 11 H 3.948656 2.680472 2.831262 1.071205 1.816847 12 C 2.204363 2.540345 3.061327 2.455724 3.442907 13 H 2.485721 3.463290 4.011079 3.344691 4.248951 14 H 3.079057 2.809425 2.946420 2.695985 3.763878 15 C 2.743534 2.842545 3.541618 1.318357 2.099317 16 H 2.893315 3.549308 4.401635 2.076853 2.431263 11 12 13 14 15 11 H 0.000000 12 C 2.703466 0.000000 13 H 3.710984 1.082928 0.000000 14 H 2.539928 1.083067 1.760552 0.000000 15 C 2.092198 1.495431 2.157485 2.148070 0.000000 16 H 3.042349 2.202151 2.453365 3.056333 1.075705 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): 4.5672245 3.8618145 2.4123556 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 230.8293562800 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000153 -0.000026 0.000027 Rot= 1.000000 -0.000330 0.000006 -0.000033 Ang= -0.04 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) = -231.665333189 A.U. after 10 cycles NFock= 10 Conv=0.97D-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=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= 4.53D-02 4.69D-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= 2.08D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-12 3.72D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001856746 -0.003223349 -0.018608438 2 1 -0.000496543 -0.000156248 -0.003247247 3 1 0.000061184 -0.000515277 -0.000237619 4 6 0.000196903 0.000300294 0.007857661 5 1 -0.000058267 0.000163460 0.000601428 6 1 0.000091885 -0.000094046 0.000304835 7 6 -0.001565746 -0.002104543 -0.003534427 8 1 -0.000520716 0.000009244 -0.001452186 9 6 0.000352666 0.003810026 0.022469454 10 1 -0.000426661 0.000259803 0.003700528 11 1 0.000382482 0.000600256 0.000499262 12 6 0.003459393 -0.000417772 -0.011883837 13 1 0.000204759 -0.000307256 -0.000752510 14 1 0.000403546 0.000024162 -0.000792615 15 6 0.000249666 0.001740283 0.003540451 16 1 -0.000477804 -0.000089037 0.001535259 ------------------------------------------------------------------- Cartesian Forces: Max 0.022469454 RMS 0.004921629 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 = 0.000001669 at pt 33 Maximum DWI gradient std dev = 0.006410627 at pt 36 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 = 0.30343 NET REACTION COORDINATE UP TO THIS POINT = 4.17362 # 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 1.257977 -0.014059 -1.273815 2 1 0 2.196415 -0.516269 -1.420489 3 1 0 1.308703 1.050706 -1.162846 4 6 0 -1.184028 -0.030991 -0.828049 5 1 0 -2.036535 -0.571623 -1.221865 6 1 0 -1.241279 0.993908 -1.174593 7 6 0 0.112387 -0.666450 -1.244946 8 1 0 0.108894 -1.737586 -1.349019 9 6 0 1.125521 0.054116 1.312064 10 1 0 2.047608 0.576911 1.486480 11 1 0 1.206882 -1.007389 1.193638 12 6 0 -1.273550 -0.013790 0.770773 13 1 0 -2.178055 0.504918 1.064183 14 1 0 -1.332232 -1.035497 1.125901 15 6 0 -0.037871 0.671354 1.270113 16 1 0 -0.085576 1.739785 1.385511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.071733 1.819292 0.000000 4 C 2.482415 3.466104 2.737858 0.000000 5 H 3.341764 4.237969 3.718340 1.083578 0.000000 6 H 2.696687 3.762824 2.550641 1.083416 1.756574 7 C 1.318645 2.096794 2.094406 1.502765 2.151137 8 H 2.072822 2.419601 3.041180 2.203525 2.445098 9 C 2.590167 2.989816 2.674309 3.149816 4.100115 10 H 2.931211 3.109285 2.790949 4.021202 5.033338 11 H 2.660383 2.837963 3.130358 3.279790 4.067469 12 C 3.254069 4.134582 3.397067 1.601418 2.205432 13 H 4.188303 5.133459 4.173131 2.203594 2.530807 14 H 3.675752 4.382357 4.070030 2.202025 2.494640 15 C 2.936083 3.693483 2.806503 2.491836 3.427769 16 H 3.457328 4.262733 2.985459 3.040081 3.993402 6 7 8 9 10 6 H 0.000000 7 C 2.143397 0.000000 8 H 3.051959 1.076186 0.000000 9 C 3.559272 2.843230 3.365276 0.000000 10 H 4.251115 3.570955 4.141928 1.074236 0.000000 11 H 3.950595 2.694597 2.864239 1.071185 1.817302 12 C 2.191106 2.531780 3.062048 2.460314 3.448370 13 H 2.475637 3.456921 4.010300 3.343393 4.247322 14 H 3.069044 2.800721 2.948729 2.694895 3.762074 15 C 2.743870 2.852686 3.561514 1.317658 2.098799 16 H 2.906220 3.570499 4.428045 2.076928 2.431654 11 12 13 14 15 11 H 0.000000 12 C 2.705290 0.000000 13 H 3.709667 1.083179 0.000000 14 H 2.540173 1.083256 1.758437 0.000000 15 C 2.091276 1.498554 2.156501 2.146976 0.000000 16 H 3.042076 2.205496 2.450840 3.053480 1.075703 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): 4.5731017 3.8118579 2.3934705 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 230.4985998616 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000169 -0.000018 0.000065 Rot= 1.000000 -0.000300 0.000008 -0.000041 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=4724463. 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) = -231.668508216 A.U. after 10 cycles NFock= 10 Conv=0.88D-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=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= 4.52D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 3.67D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634780 -0.003080511 -0.016822930 2 1 -0.000535990 -0.000162710 -0.002886311 3 1 0.000107799 -0.000457093 -0.000464863 4 6 0.000696518 0.000473510 0.003630437 5 1 -0.000034722 0.000166261 0.000314193 6 1 0.000144319 -0.000020558 0.000121362 7 6 -0.001488269 -0.001867585 -0.003928657 8 1 -0.000494025 0.000009276 -0.001191563 9 6 0.000156375 0.003605809 0.020191476 10 1 -0.000551258 0.000252413 0.003369844 11 1 0.000417832 0.000550015 0.000664250 12 6 0.003091480 -0.000463722 -0.006912690 13 1 0.000175675 -0.000273587 -0.000412661 14 1 0.000393430 -0.000030891 -0.000522722 15 6 0.000029074 0.001401433 0.003598271 16 1 -0.000473458 -0.000102060 0.001252563 ------------------------------------------------------------------- Cartesian Forces: Max 0.020191476 RMS 0.004206767 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 = 0.000000300 at pt 22 Maximum DWI gradient std dev = 0.006981920 at pt 36 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 = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.47718 # 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 1.255591 -0.018487 -1.297295 2 1 0 2.189859 -0.520828 -1.467828 3 1 0 1.310512 1.044500 -1.172096 4 6 0 -1.182858 -0.030170 -0.824520 5 1 0 -2.037118 -0.568535 -1.218122 6 1 0 -1.238407 0.994107 -1.173469 7 6 0 0.110249 -0.668949 -1.250961 8 1 0 0.100818 -1.738658 -1.368102 9 6 0 1.125495 0.059232 1.340158 10 1 0 2.041049 0.583494 1.542490 11 1 0 1.213870 -0.999852 1.205851 12 6 0 -1.269278 -0.014561 0.762877 13 1 0 -2.175317 0.500312 1.059008 14 1 0 -1.325491 -1.036391 1.118448 15 6 0 -0.038058 0.673134 1.275468 16 1 0 -0.093377 1.739496 1.405622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 H 1.071742 1.819604 0.000000 4 C 2.483885 3.468402 2.737265 0.000000 5 H 3.339274 4.234615 3.716265 1.083752 0.000000 6 H 2.694570 3.759613 2.549418 1.083511 1.755501 7 C 1.317974 2.096127 2.093504 1.504000 2.149964 8 H 2.073042 2.420155 3.041011 2.205048 2.441813 9 C 2.641804 3.058452 2.704886 3.165805 4.115946 10 H 3.007276 3.209936 2.848717 4.046344 5.057628 11 H 2.688970 2.886275 3.137411 3.287400 4.078064 12 C 3.258725 4.147045 3.394267 1.589825 2.195637 13 H 4.194336 5.146105 4.174323 2.194098 2.519297 14 H 3.678849 4.394578 4.065121 2.192703 2.486938 15 C 2.961584 3.730259 2.819064 2.493021 3.428698 16 H 3.495137 4.310330 3.016381 3.048314 3.998645 6 7 8 9 10 6 H 0.000000 7 C 2.142577 0.000000 8 H 3.049494 1.076145 0.000000 9 C 3.574962 2.876608 3.408379 0.000000 10 H 4.277835 3.619389 4.198624 1.074257 0.000000 11 H 3.956097 2.713559 2.899993 1.071217 1.817838 12 C 2.183530 2.527225 3.064432 2.464475 3.453076 13 H 2.470949 3.453541 4.010567 3.342000 4.244811 14 H 3.063232 2.794720 2.951350 2.693859 3.759978 15 C 2.746116 2.864616 3.581130 1.317163 2.098100 16 H 2.918631 3.591588 4.452955 2.076830 2.431224 11 12 13 14 15 11 H 0.000000 12 C 2.707960 0.000000 13 H 3.709265 1.083373 0.000000 14 H 2.541128 1.083386 1.757041 0.000000 15 C 2.090706 1.500525 2.155133 2.145836 0.000000 16 H 3.041846 2.207392 2.447487 3.050593 1.075699 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): 4.5811928 3.7525976 2.3715949 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 230.0623302985 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000172 -0.000005 0.000100 Rot= 1.000000 -0.000257 0.000011 -0.000045 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=4724394. 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) = -231.671277757 A.U. after 10 cycles NFock= 10 Conv=0.79D-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=4700800. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-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= 2.06D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-12 3.60D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405694 -0.002955731 -0.015105408 2 1 -0.000518705 -0.000179864 -0.002480319 3 1 0.000127984 -0.000395624 -0.000610769 4 6 0.000893534 0.000622491 0.001381870 5 1 -0.000026142 0.000187523 0.000139488 6 1 0.000176583 0.000029579 0.000036999 7 6 -0.001356681 -0.001654673 -0.004245974 8 1 -0.000448126 -0.000006353 -0.000971945 9 6 0.000007299 0.003427547 0.018010998 10 1 -0.000603320 0.000249909 0.002956935 11 1 0.000416165 0.000492725 0.000765494 12 6 0.002744188 -0.000559772 -0.004058773 13 1 0.000150860 -0.000259873 -0.000208428 14 1 0.000374347 -0.000063489 -0.000357810 15 6 -0.000088910 0.001155558 0.003730766 16 1 -0.000443383 -0.000089952 0.001016877 ------------------------------------------------------------------- Cartesian Forces: Max 0.018010998 RMS 0.003709115 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 = 0.000000347 at pt 71 Maximum DWI gradient std dev = 0.007309627 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 = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 4.78104 # 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 1.253283 -0.023251 -1.321084 2 1 0 2.182855 -0.526190 -1.513606 3 1 0 1.312849 1.038170 -1.184746 4 6 0 -1.181317 -0.029003 -0.823141 5 1 0 -2.037707 -0.564551 -1.216351 6 1 0 -1.234685 0.995123 -1.173090 7 6 0 0.108033 -0.671463 -1.258105 8 1 0 0.092567 -1.739872 -1.385716 9 6 0 1.125250 0.064675 1.368419 10 1 0 2.033230 0.590937 1.597756 11 1 0 1.221517 -0.992073 1.221085 12 6 0 -1.264957 -0.015614 0.757464 13 1 0 -2.172674 0.495215 1.056068 14 1 0 -1.318275 -1.037928 1.112390 15 6 0 -0.038453 0.674823 1.281661 16 1 0 -0.101568 1.739187 1.424119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074298 0.000000 3 H 1.071798 1.819967 0.000000 4 C 2.485006 3.470099 2.736874 0.000000 5 H 3.336853 4.231190 3.714288 1.083895 0.000000 6 H 2.692392 3.756318 2.547924 1.083581 1.754793 7 C 1.317476 2.095536 2.092800 1.504783 2.148807 8 H 2.073217 2.420472 3.040888 2.205979 2.438878 9 C 2.693984 3.126295 2.738893 3.183074 4.132947 10 H 3.083045 3.309219 2.908828 4.071655 5.082014 11 H 2.720707 2.935942 3.149325 3.298480 4.092237 12 C 3.265265 4.160031 3.395250 1.582873 2.189617 13 H 4.202004 5.159178 4.179104 2.188383 2.511018 14 H 3.682971 4.406318 4.063229 2.186999 2.482882 15 C 2.988339 3.766983 2.835701 2.496337 3.431199 16 H 3.532414 4.356690 3.049291 3.056555 4.003489 6 7 8 9 10 6 H 0.000000 7 C 2.141875 0.000000 8 H 3.047459 1.076114 0.000000 9 C 3.590863 2.911229 3.450809 0.000000 10 H 4.303513 3.668239 4.254403 1.074232 0.000000 11 H 3.964083 2.736607 2.937541 1.071303 1.818427 12 C 2.179346 2.525422 3.067435 2.468360 3.457170 13 H 2.469591 3.452268 4.011139 3.340543 4.241723 14 H 3.060017 2.790680 2.953597 2.692972 3.757840 15 C 2.749431 2.878255 3.600391 1.316819 2.097337 16 H 2.929690 3.612408 4.476239 2.076578 2.430224 11 12 13 14 15 11 H 0.000000 12 C 2.711267 0.000000 13 H 3.709418 1.083540 0.000000 14 H 2.542530 1.083486 1.756046 0.000000 15 C 2.090391 1.501931 2.153613 2.144787 0.000000 16 H 3.041637 2.208444 2.443850 3.047936 1.075708 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): 4.5910670 3.6881329 2.3479552 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 229.5602256992 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000169 0.000007 0.000124 Rot= 1.000000 -0.000213 0.000014 -0.000045 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=4724325. 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) = -231.673727745 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=4700715. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.53D-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= 2.05D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-12 3.51D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205194 -0.002826526 -0.013511540 2 1 -0.000471633 -0.000200683 -0.002102713 3 1 0.000134022 -0.000342792 -0.000686829 4 6 0.000969437 0.000760669 0.000379915 5 1 -0.000024949 0.000214358 0.000054541 6 1 0.000194495 0.000064103 0.000018539 7 6 -0.001235285 -0.001446900 -0.004343494 8 1 -0.000402772 -0.000021711 -0.000792953 9 6 -0.000121124 0.003245375 0.015989836 10 1 -0.000600469 0.000251060 0.002542563 11 1 0.000390760 0.000438278 0.000811669 12 6 0.002471583 -0.000682853 -0.002568718 13 1 0.000129483 -0.000260404 -0.000106195 14 1 0.000353562 -0.000085114 -0.000272802 15 6 -0.000173755 0.000963943 0.003762508 16 1 -0.000408160 -0.000070803 0.000825673 ------------------------------------------------------------------- Cartesian Forces: Max 0.015989836 RMS 0.003309976 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 = 0.000000470 at pt 69 Maximum DWI gradient std dev = 0.007316398 at pt 71 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 = 0.30403 NET REACTION COORDINATE UP TO THIS POINT = 5.08507 # 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 1.251065 -0.028352 -1.345015 2 1 0 2.175625 -0.532380 -1.557357 3 1 0 1.315595 1.031744 -1.200143 4 6 0 -1.179472 -0.027435 -0.822822 5 1 0 -2.038378 -0.559486 -1.215644 6 1 0 -1.230190 0.996929 -1.172654 7 6 0 0.105737 -0.673939 -1.266120 8 1 0 0.084169 -1.741222 -1.401900 9 6 0 1.124774 0.070433 1.396615 10 1 0 2.024502 0.599140 1.651244 11 1 0 1.229469 -0.984133 1.238833 12 6 0 -1.260531 -0.017038 0.753431 13 1 0 -2.170147 0.489365 1.054355 14 1 0 -1.310573 -1.040113 1.106897 15 6 0 -0.039053 0.676434 1.288558 16 1 0 -0.110072 1.738938 1.441031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.071893 1.820367 0.000000 4 C 2.486001 3.471481 2.736712 0.000000 5 H 3.334558 4.227921 3.712329 1.084023 0.000000 6 H 2.690267 3.753179 2.546171 1.083641 1.754265 7 C 1.317112 2.095064 2.092239 1.505405 2.147761 8 H 2.073356 2.420672 3.040798 2.206622 2.436471 9 C 2.746315 3.192745 2.775552 3.200786 4.150449 10 H 3.157455 3.405627 2.969867 4.096224 5.105728 11 H 2.755041 2.986297 3.165404 3.311901 4.108966 12 C 3.272877 4.172827 3.398944 1.578370 2.185533 13 H 4.210665 5.172111 4.186566 2.184563 2.504067 14 H 3.687482 4.416969 4.063469 2.183236 2.480907 15 C 3.016096 3.803322 2.855687 2.500782 3.434505 16 H 3.569042 4.401548 3.083578 3.064103 4.007374 6 7 8 9 10 6 H 0.000000 7 C 2.141317 0.000000 8 H 3.045909 1.076101 0.000000 9 C 3.606300 2.946639 3.492369 0.000000 10 H 4.327316 3.716638 4.308581 1.074187 0.000000 11 H 3.973638 2.762930 2.976300 1.071431 1.819042 12 C 2.176891 2.525231 3.070257 2.472047 3.460807 13 H 2.469962 3.452178 4.011315 3.339034 4.238326 14 H 3.058162 2.787692 2.954812 2.692241 3.755820 15 C 2.753014 2.893242 3.619227 1.316589 2.096611 16 H 2.938808 3.632798 4.497944 2.076229 2.428938 11 12 13 14 15 11 H 0.000000 12 C 2.714956 0.000000 13 H 3.709800 1.083697 0.000000 14 H 2.544081 1.083571 1.755258 0.000000 15 C 2.090240 1.503087 2.152070 2.143897 0.000000 16 H 3.041442 2.209027 2.440258 3.045648 1.075736 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): 4.6025648 3.6213751 2.3234847 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 229.0258779061 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000165 0.000015 0.000138 Rot= 1.000000 -0.000175 0.000016 -0.000044 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=4724311. 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) = -231.675903678 A.U. after 10 cycles NFock= 10 Conv=0.68D-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=4700696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.51D-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= 2.04D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-10 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.42D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042090 -0.002689611 -0.012051844 2 1 -0.000419757 -0.000218383 -0.001780010 3 1 0.000134276 -0.000300813 -0.000713835 4 6 0.001011581 0.000892873 -0.000012654 5 1 -0.000023716 0.000239836 0.000016797 6 1 0.000205660 0.000089638 0.000030300 7 6 -0.001134010 -0.001241182 -0.004226322 8 1 -0.000364544 -0.000030385 -0.000646452 9 6 -0.000241750 0.003052799 0.014140172 10 1 -0.000570001 0.000251729 0.002164412 11 1 0.000353400 0.000389607 0.000819551 12 6 0.002264370 -0.000815428 -0.001773963 13 1 0.000111670 -0.000269241 -0.000056730 14 1 0.000336850 -0.000102084 -0.000231678 15 6 -0.000246599 0.000804298 0.003654057 16 1 -0.000375340 -0.000053653 0.000668201 ------------------------------------------------------------------- Cartesian Forces: Max 0.014140172 RMS 0.002957851 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 = 0.000000471 at pt 69 Maximum DWI gradient std dev = 0.007140978 at pt 71 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 5.38916 # 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 1.248924 -0.033795 -1.369026 2 1 0 2.168234 -0.539436 -1.599200 3 1 0 1.318715 1.025202 -1.217787 4 6 0 -1.177315 -0.025397 -0.822978 5 1 0 -2.039113 -0.553203 -1.215527 6 1 0 -1.224892 0.999555 -1.171701 7 6 0 0.103346 -0.676328 -1.274725 8 1 0 0.075552 -1.742658 -1.416725 9 6 0 1.124037 0.076495 1.424644 10 1 0 2.015079 0.608054 1.702596 11 1 0 1.237479 -0.976079 1.258734 12 6 0 -1.255937 -0.018919 0.750185 13 1 0 -2.167741 0.482507 1.053359 14 1 0 -1.302250 -1.043009 1.101448 15 6 0 -0.039877 0.677968 1.295967 16 1 0 -0.118902 1.738781 1.456378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074143 0.000000 3 H 1.072017 1.820783 0.000000 4 C 2.486940 3.472672 2.736749 0.000000 5 H 3.332346 4.224826 3.710307 1.084145 0.000000 6 H 2.688217 3.750273 2.544154 1.083696 1.753834 7 C 1.316848 2.094704 2.091786 1.505948 2.146810 8 H 2.073473 2.420818 3.040737 2.207078 2.434561 9 C 2.798635 3.257814 2.814318 3.218448 4.168037 10 H 3.230143 3.498863 3.031100 4.119607 5.128394 11 H 2.791622 3.037227 3.185103 3.326943 4.127571 12 C 3.281098 4.185151 3.404693 1.575140 2.182395 13 H 4.219967 5.184700 4.196189 2.181640 2.497416 14 H 3.691916 4.426211 4.065195 2.180496 2.480171 15 C 3.044635 3.839247 2.878420 2.505677 3.438070 16 H 3.604980 4.444977 3.118829 3.070509 4.009922 6 7 8 9 10 6 H 0.000000 7 C 2.140891 0.000000 8 H 3.044819 1.076102 0.000000 9 C 3.620844 2.982473 3.532990 0.000000 10 H 4.348823 3.764146 4.360937 1.074136 0.000000 11 H 3.984145 2.791867 3.015924 1.071591 1.819657 12 C 2.175292 2.525886 3.072400 2.475535 3.464062 13 H 2.471274 3.452639 4.010616 3.337439 4.234768 14 H 3.057002 2.785024 2.954496 2.691582 3.753939 15 C 2.756277 2.909139 3.637506 1.316443 2.095967 16 H 2.945584 3.652543 4.518069 2.075837 2.427559 11 12 13 14 15 11 H 0.000000 12 C 2.718805 0.000000 13 H 3.710145 1.083849 0.000000 14 H 2.545475 1.083648 1.754590 0.000000 15 C 2.090190 1.504105 2.150551 2.143172 0.000000 16 H 3.041265 2.209313 2.436881 3.043787 1.075779 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): 4.6156789 3.5540897 2.2987962 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 228.4816598551 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000160 0.000019 0.000141 Rot= 1.000000 -0.000145 0.000017 -0.000042 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=4724240. 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) = -231.677835996 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4700603. 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 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 3.32D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909400 -0.002546904 -0.010724289 2 1 -0.000373352 -0.000230465 -0.001511543 3 1 0.000132338 -0.000267545 -0.000710362 4 6 0.001041125 0.001017626 -0.000144714 5 1 -0.000019954 0.000262148 -0.000001831 6 1 0.000214515 0.000109405 0.000052122 7 6 -0.001043798 -0.001041868 -0.003958697 8 1 -0.000332590 -0.000032723 -0.000524098 9 6 -0.000354734 0.002852285 0.012459766 10 1 -0.000528485 0.000250176 0.001832088 11 1 0.000311007 0.000346085 0.000804019 12 6 0.002093991 -0.000946342 -0.001299899 13 1 0.000097117 -0.000282522 -0.000028691 14 1 0.000325744 -0.000116142 -0.000210998 15 6 -0.000308458 0.000666778 0.003432592 16 1 -0.000345066 -0.000039993 0.000534533 ------------------------------------------------------------------- Cartesian Forces: Max 0.012459766 RMS 0.002637548 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 = 0.000000445 at pt 69 Maximum DWI gradient std dev = 0.006945780 at pt 71 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 5.69327 # 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 1.246841 -0.039584 -1.393092 2 1 0 2.160681 -0.547395 -1.639397 3 1 0 1.322213 1.018521 -1.237344 4 6 0 -1.174822 -0.022816 -0.823323 5 1 0 -2.039858 -0.545569 -1.215835 6 1 0 -1.218697 1.003060 -1.169971 7 6 0 0.100852 -0.678584 -1.283677 8 1 0 0.066649 -1.744127 -1.430209 9 6 0 1.123002 0.082847 1.452444 10 1 0 2.005094 0.617661 1.751688 11 1 0 1.245361 -0.967953 1.280572 12 6 0 -1.251138 -0.021338 0.747453 13 1 0 -2.165460 0.474398 1.052919 14 1 0 -1.293124 -1.046702 1.095756 15 6 0 -0.040940 0.679422 1.303699 16 1 0 -0.128065 1.738732 1.470092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074077 0.000000 3 H 1.072159 1.821199 0.000000 4 C 2.487844 3.473721 2.736965 0.000000 5 H 3.330140 4.221840 3.708148 1.084262 0.000000 6 H 2.686218 3.747595 2.541850 1.083749 1.753471 7 C 1.316656 2.094431 2.091418 1.506420 2.145912 8 H 2.073571 2.420929 3.040700 2.207368 2.433079 9 C 2.850859 3.321665 2.854843 3.235780 4.185487 10 H 3.300994 3.589014 3.092140 4.141589 5.149847 11 H 2.830256 3.088834 3.208097 3.343194 4.147664 12 C 3.289706 4.196939 3.412164 1.572630 2.179770 13 H 4.229770 5.196934 4.207760 2.179191 2.490653 14 H 3.695954 4.433863 4.067983 2.178349 2.480362 15 C 3.073765 3.874794 2.903459 2.510587 3.441559 16 H 3.640137 4.487054 3.154714 3.075467 4.010883 6 7 8 9 10 6 H 0.000000 7 C 2.140576 0.000000 8 H 3.044154 1.076115 0.000000 9 C 3.634199 3.018430 3.572590 0.000000 10 H 4.367774 3.810489 4.411358 1.074085 0.000000 11 H 3.995201 2.822943 3.056164 1.071770 1.820251 12 C 2.174157 2.526923 3.073561 2.478792 3.466966 13 H 2.473275 3.453291 4.008752 3.335704 4.231114 14 H 3.056237 2.782154 2.952267 2.690869 3.752145 15 C 2.758785 2.925542 3.655054 1.316355 2.095415 16 H 2.949681 3.671384 4.536514 2.075436 2.426204 11 12 13 14 15 11 H 0.000000 12 C 2.722646 0.000000 13 H 3.710243 1.083997 0.000000 14 H 2.546422 1.083720 1.754010 0.000000 15 C 2.090204 1.505009 2.149072 2.142594 0.000000 16 H 3.041112 2.209376 2.433835 3.042389 1.075832 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): 4.6304084 3.4873235 2.2742770 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 227.9410811394 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000150 0.000018 0.000136 Rot= 1.000000 -0.000119 0.000017 -0.000040 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=4724182. 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) = -231.679549992 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4700523. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.52D-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 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 3.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798221 -0.002400430 -0.009523615 2 1 -0.000333875 -0.000237020 -0.001287864 3 1 0.000129239 -0.000240530 -0.000689477 4 6 0.001057309 0.001130133 -0.000169609 5 1 -0.000013978 0.000281172 -0.000013681 6 1 0.000222326 0.000124400 0.000075629 7 6 -0.000956345 -0.000853442 -0.003606556 8 1 -0.000304513 -0.000030751 -0.000419862 9 6 -0.000456278 0.002648113 0.010942924 10 1 -0.000483053 0.000246509 0.001543891 11 1 0.000267201 0.000306709 0.000775310 12 6 0.001938647 -0.001067672 -0.000977010 13 1 0.000085378 -0.000297466 -0.000008530 14 1 0.000318810 -0.000127036 -0.000199228 15 6 -0.000356749 0.000546374 0.003139425 16 1 -0.000315898 -0.000029065 0.000418255 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942924 RMS 0.002345407 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 = 0.000000413 at pt 69 Maximum DWI gradient std dev = 0.006796236 at pt 71 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 5.99738 # 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 1.244810 -0.045718 -1.417196 2 1 0 2.152954 -0.556288 -1.678167 3 1 0 1.326100 1.011684 -1.258617 4 6 0 -1.171979 -0.019625 -0.823708 5 1 0 -2.040565 -0.536447 -1.216550 6 1 0 -1.211492 1.007511 -1.167295 7 6 0 0.098261 -0.680665 -1.292776 8 1 0 0.057428 -1.745580 -1.442307 9 6 0 1.121640 0.089472 1.479965 10 1 0 1.994647 0.627959 1.798457 11 1 0 1.252954 -0.959804 1.304233 12 6 0 -1.246125 -0.024371 0.745117 13 1 0 -2.163314 0.464823 1.053037 14 1 0 -1.283021 -1.051272 1.089660 15 6 0 -0.042254 0.680789 1.311582 16 1 0 -0.137535 1.738811 1.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074017 0.000000 3 H 1.072312 1.821605 0.000000 4 C 2.488730 3.474663 2.737360 0.000000 5 H 3.327876 4.218895 3.705794 1.084376 0.000000 6 H 2.684244 3.745124 2.539238 1.083799 1.753167 7 C 1.316515 2.094220 2.091123 1.506821 2.145037 8 H 2.073653 2.421006 3.040686 2.207494 2.431983 9 C 2.902928 3.384436 2.896913 3.252614 4.202678 10 H 3.369944 3.676196 3.152761 4.162047 5.170014 11 H 2.870853 3.141263 3.234240 3.360412 4.169034 12 C 3.298607 4.208203 3.421213 1.570583 2.177497 13 H 4.240049 5.208868 4.221233 2.177063 2.483674 14 H 3.699378 4.439797 4.071572 2.176604 2.481436 15 C 3.103317 3.909974 2.930496 2.515218 3.444759 16 H 3.674359 4.527763 3.190935 3.078731 4.010068 6 7 8 9 10 6 H 0.000000 7 C 2.140359 0.000000 8 H 3.043895 1.076137 0.000000 9 C 3.646133 3.054260 3.611043 0.000000 10 H 4.383957 3.855451 4.459715 1.074033 0.000000 11 H 4.006529 2.855817 3.096806 1.071963 1.820812 12 C 2.173315 2.528063 3.073537 2.481788 3.469533 13 H 2.475954 3.453940 4.005536 3.333778 4.227399 14 H 3.055741 2.778721 2.947833 2.689986 3.750375 15 C 2.760199 2.942105 3.671662 1.316304 2.094947 16 H 2.950778 3.689037 4.553100 2.075053 2.424937 11 12 13 14 15 11 H 0.000000 12 C 2.726360 0.000000 13 H 3.709925 1.084141 0.000000 14 H 2.546679 1.083788 1.753511 0.000000 15 C 2.090254 1.505802 2.147646 2.142146 0.000000 16 H 3.040985 2.209258 2.431226 3.041489 1.075891 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): 4.6467077 3.4217348 2.2501813 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 227.4122536053 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000135 0.000016 0.000126 Rot= 1.000000 -0.000097 0.000016 -0.000037 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=4724098. 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) = -231.681068569 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4700413. 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 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 3.10D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703301 -0.002251474 -0.008442687 2 1 -0.000300150 -0.000238915 -0.001099600 3 1 0.000125048 -0.000218081 -0.000659238 4 6 0.001057655 0.001224524 -0.000148940 5 1 -0.000006551 0.000296691 -0.000022594 6 1 0.000228724 0.000134511 0.000097698 7 6 -0.000868323 -0.000678568 -0.003218734 8 1 -0.000278555 -0.000026115 -0.000330097 9 6 -0.000543085 0.002444143 0.009582461 10 1 -0.000436643 0.000241303 0.001295567 11 1 0.000224072 0.000271061 0.000739531 12 6 0.001788023 -0.001172666 -0.000735959 13 1 0.000076335 -0.000311663 0.000007838 14 1 0.000313648 -0.000133905 -0.000191222 15 6 -0.000389967 0.000439475 0.002809801 16 1 -0.000286932 -0.000020321 0.000316175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582461 RMS 0.002080417 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 = 0.000000380 at pt 68 Maximum DWI gradient std dev = 0.006711743 at pt 71 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 6.30149 # 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 1.242825 -0.052189 -1.441320 2 1 0 2.145042 -0.566132 -1.715655 3 1 0 1.330380 1.004685 -1.281482 4 6 0 -1.168782 -0.015773 -0.824043 5 1 0 -2.041191 -0.525728 -1.217699 6 1 0 -1.203184 1.012954 -1.163550 7 6 0 0.095586 -0.682531 -1.301864 8 1 0 0.047891 -1.746972 -1.452940 9 6 0 1.119925 0.096348 1.507161 10 1 0 1.983830 0.638950 1.842852 11 1 0 1.260114 -0.951683 1.329655 12 6 0 -1.240906 -0.028076 0.743120 13 1 0 -2.161309 0.453617 1.053755 14 1 0 -1.271810 -1.056773 1.083071 15 6 0 -0.043819 0.682056 1.319465 16 1 0 -0.147252 1.739038 1.492004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073961 0.000000 3 H 1.072472 1.821991 0.000000 4 C 2.489620 3.475528 2.737954 0.000000 5 H 3.325508 4.215938 3.703204 1.084488 0.000000 6 H 2.682284 3.742854 2.536321 1.083849 1.752920 7 C 1.316410 2.094049 2.090892 1.507152 2.144175 8 H 2.073715 2.421042 3.040690 2.207455 2.431263 9 C 2.954777 3.446199 2.940391 3.268832 4.219537 10 H 3.436938 3.760476 3.212821 4.180903 5.188857 11 H 2.913364 3.194629 3.263487 3.378443 4.191546 12 C 3.307760 4.218972 3.431780 1.568870 2.175528 13 H 4.250808 5.220554 4.236614 2.175216 2.476499 14 H 3.702044 4.443925 4.075796 2.175174 2.483445 15 C 3.133129 3.944748 2.959296 2.519351 3.447525 16 H 3.707451 4.567000 3.227210 3.080090 4.007325 6 7 8 9 10 6 H 0.000000 7 C 2.140235 0.000000 8 H 3.044032 1.076166 0.000000 9 C 3.656461 3.089749 3.648189 0.000000 10 H 4.397203 3.898848 4.505854 1.073982 0.000000 11 H 4.017923 2.890235 3.137642 1.072161 1.821332 12 C 2.172684 2.529127 3.072178 2.484505 3.471780 13 H 2.479376 3.454469 4.000835 3.331624 4.223648 14 H 3.055452 2.774482 2.940975 2.688854 3.748591 15 C 2.760251 2.958529 3.687114 1.316277 2.094554 16 H 2.948586 3.705221 4.567607 2.074704 2.423798 11 12 13 14 15 11 H 0.000000 12 C 2.729867 0.000000 13 H 3.709060 1.084281 0.000000 14 H 2.546072 1.083854 1.753096 0.000000 15 C 2.090322 1.506479 2.146287 2.141814 0.000000 16 H 3.040890 2.208981 2.429156 3.041120 1.075955 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): 4.6644950 3.3577737 2.2266890 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 226.9003897788 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000115 0.000011 0.000113 Rot= 1.000000 -0.000077 0.000014 -0.000034 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) = -231.682412969 A.U. after 10 cycles NFock= 10 Conv=0.60D-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= 4.43D-02 4.51D-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= 2.01D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 2.99D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.24D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622870 -0.002100682 -0.007473129 2 1 -0.000270936 -0.000236885 -0.000939805 3 1 0.000119588 -0.000199184 -0.000624142 4 6 0.001041941 0.001295097 -0.000108845 5 1 0.000001857 0.000308110 -0.000029163 6 1 0.000232832 0.000139230 0.000116906 7 6 -0.000779657 -0.000519137 -0.002827137 8 1 -0.000253745 -0.000019763 -0.000252872 9 6 -0.000613144 0.002243262 0.008370262 10 1 -0.000390986 0.000234830 0.001083149 11 1 0.000183097 0.000239308 0.000699948 12 6 0.001639456 -0.001255000 -0.000548568 13 1 0.000070122 -0.000323003 0.000020921 14 1 0.000308059 -0.000135876 -0.000184619 15 6 -0.000407669 0.000343591 0.002469854 16 1 -0.000257945 -0.000013897 0.000227239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008370262 RMS 0.001841741 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 = 0.000000347 at pt 68 Maximum DWI gradient std dev = 0.006723662 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 6.60559 # 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 1.240879 -0.058976 -1.465437 2 1 0 2.136940 -0.576924 -1.751948 3 1 0 1.335035 0.997533 -1.305848 4 6 0 -1.165237 -0.011234 -0.824266 5 1 0 -2.041699 -0.513347 -1.219298 6 1 0 -1.193718 1.019400 -1.158656 7 6 0 0.092846 -0.684147 -1.310811 8 1 0 0.038068 -1.748264 -1.462025 9 6 0 1.117842 0.103447 1.533992 10 1 0 1.972727 0.650625 1.884847 11 1 0 1.266720 -0.943641 1.356780 12 6 0 -1.235501 -0.032486 0.741427 13 1 0 -2.159441 0.440690 1.055107 14 1 0 -1.259425 -1.063214 1.075947 15 6 0 -0.045628 0.683205 1.327215 16 1 0 -0.157133 1.739417 1.499864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073911 0.000000 3 H 1.072634 1.822353 0.000000 4 C 2.490537 3.476345 2.738776 0.000000 5 H 3.323004 4.212931 3.700349 1.084598 0.000000 6 H 2.680349 3.740793 2.533128 1.083897 1.752730 7 C 1.316332 2.093901 2.090719 1.507418 2.143322 8 H 2.073755 2.421024 3.040709 2.207250 2.430919 9 C 3.006342 3.506974 2.985172 3.284354 4.236006 10 H 3.501934 3.841890 3.272236 4.198115 5.206358 11 H 2.957738 3.248993 3.295817 3.397170 4.215089 12 C 3.317139 4.229266 3.443825 1.567413 2.173850 13 H 4.262040 5.232016 4.253886 2.173642 2.469204 14 H 3.703870 4.446208 4.080546 2.174016 2.486455 15 C 3.163043 3.979042 2.989658 2.522823 3.449748 16 H 3.739207 4.604616 3.263277 3.079388 4.002546 6 7 8 9 10 6 H 0.000000 7 C 2.140203 0.000000 8 H 3.044551 1.076203 0.000000 9 C 3.665055 3.124712 3.683865 0.000000 10 H 4.407411 3.940533 4.549629 1.073932 0.000000 11 H 4.029231 2.925980 3.178469 1.072362 1.821807 12 C 2.172216 2.529989 3.069376 2.486938 3.473726 13 H 2.483600 3.454797 3.994561 3.329212 4.219875 14 H 3.055331 2.769286 2.931567 2.687434 3.746781 15 C 2.758747 2.974560 3.701203 1.316260 2.094223 16 H 2.942899 3.719683 4.579826 2.074398 2.422805 11 12 13 14 15 11 H 0.000000 12 C 2.733125 0.000000 13 H 3.707554 1.084415 0.000000 14 H 2.544518 1.083917 1.752767 0.000000 15 C 2.090397 1.507036 2.145008 2.141592 0.000000 16 H 3.040827 2.208562 2.427702 3.041298 1.076023 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): 4.6836740 3.2957601 2.2039321 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 226.4090759667 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000090 0.000006 0.000097 Rot= 1.000000 -0.000058 0.000012 -0.000030 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=4724053. 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) = -231.683602835 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4700350. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.52D-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= 2.00D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 2.86D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556675 -0.001948197 -0.006606006 2 1 -0.000245521 -0.000231263 -0.000803613 3 1 0.000112626 -0.000183265 -0.000586515 4 6 0.001011438 0.001336958 -0.000062485 5 1 0.000010964 0.000314620 -0.000033123 6 1 0.000233794 0.000138135 0.000132266 7 6 -0.000691373 -0.000377081 -0.002451865 8 1 -0.000229624 -0.000012305 -0.000187254 9 6 -0.000665368 0.002047296 0.007297486 10 1 -0.000347641 0.000226852 0.000903183 11 1 0.000145366 0.000211939 0.000658141 12 6 0.001493808 -0.001308852 -0.000402377 13 1 0.000066807 -0.000329730 0.000030321 14 1 0.000300416 -0.000132414 -0.000178186 15 6 -0.000409883 0.000257534 0.002138556 16 1 -0.000229134 -0.000010227 0.000151471 ------------------------------------------------------------------- Cartesian Forces: Max 0.007297486 RMS 0.001628126 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 = 0.000000314 at pt 68 Maximum DWI gradient std dev = 0.006916928 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 6.90970 # 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 1.238957 -0.066046 -1.489520 2 1 0 2.128643 -0.588621 -1.787110 3 1 0 1.340023 0.990241 -1.331624 4 6 0 -1.161359 -0.006017 -0.824333 5 1 0 -2.042055 -0.499320 -1.221339 6 1 0 -1.183090 1.026802 -1.152588 7 6 0 0.090061 -0.685484 -1.319515 8 1 0 0.028020 -1.749419 -1.469511 9 6 0 1.115389 0.110734 1.560424 10 1 0 1.961405 0.662952 1.924482 11 1 0 1.272682 -0.935716 1.385528 12 6 0 -1.229931 -0.037601 0.740005 13 1 0 -2.157683 0.426049 1.057082 14 1 0 -1.245869 -1.070551 1.068283 15 6 0 -0.047659 0.684217 1.334725 16 1 0 -0.167081 1.739937 1.505520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073865 0.000000 3 H 1.072795 1.822689 0.000000 4 C 2.491505 3.477137 2.739852 0.000000 5 H 3.320344 4.209845 3.697216 1.084706 0.000000 6 H 2.678461 3.738956 2.529722 1.083946 1.752596 7 C 1.316270 2.093763 2.090599 1.507625 2.142479 8 H 2.073767 2.420937 3.040740 2.206882 2.430956 9 C 3.057561 3.566758 3.031161 3.299133 4.252037 10 H 3.564937 3.920500 3.330985 4.213687 5.222524 11 H 3.003892 3.304358 3.331181 3.416487 4.239537 12 C 3.326709 4.239098 3.457277 1.566158 2.172464 13 H 4.273699 5.243241 4.272959 2.172341 2.461885 14 H 3.704828 4.446669 4.085739 2.173102 2.490499 15 C 3.192904 4.012763 3.021379 2.525526 3.451353 16 H 3.769453 4.640468 3.298908 3.076550 3.995692 6 7 8 9 10 6 H 0.000000 7 C 2.140258 0.000000 8 H 3.045428 1.076246 0.000000 9 C 3.671869 3.159004 3.717935 0.000000 10 H 4.414589 3.980417 4.590937 1.073884 0.000000 11 H 4.040338 2.962847 3.219090 1.072561 1.822238 12 C 2.171878 2.530563 3.065080 2.489099 3.475397 13 H 2.488649 3.454862 3.986682 3.326527 4.216088 14 H 3.055339 2.763072 2.919599 2.685736 3.744959 15 C 2.755594 2.989989 3.713765 1.316246 2.093944 16 H 2.933662 3.732239 4.589605 2.074138 2.421957 11 12 13 14 15 11 H 0.000000 12 C 2.736125 0.000000 13 H 3.705359 1.084543 0.000000 14 H 2.542032 1.083977 1.752524 0.000000 15 C 2.090470 1.507475 2.143814 2.141473 0.000000 16 H 3.040795 2.208009 2.426911 3.042006 1.076094 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): 4.7041533 3.2359020 2.1819991 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 225.9406841125 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000063 0.000002 0.000081 Rot= 1.000000 -0.000040 0.000010 -0.000025 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=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) = -231.684655992 A.U. after 10 cycles NFock= 10 Conv=0.53D-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= 4.41D-02 4.54D-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= 2.00D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 9.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 2.82D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.27D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504592 -0.001793921 -0.005832191 2 1 -0.000223434 -0.000222140 -0.000687444 3 1 0.000103985 -0.000169827 -0.000547477 4 6 0.000968054 0.001346522 -0.000017845 5 1 0.000020480 0.000315440 -0.000034207 6 1 0.000230963 0.000131179 0.000142962 7 6 -0.000604552 -0.000254525 -0.002105565 8 1 -0.000205953 -0.000004214 -0.000132740 9 6 -0.000699629 0.001857193 0.006354323 10 1 -0.000307883 0.000216851 0.000752388 11 1 0.000111621 0.000189277 0.000614788 12 6 0.001352987 -0.001329543 -0.000290410 13 1 0.000066196 -0.000330511 0.000035687 14 1 0.000289651 -0.000123499 -0.000171129 15 6 -0.000397066 0.000181394 0.001829677 16 1 -0.000200827 -0.000009677 0.000089181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354323 RMS 0.001437791 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 = 0.000000282 at pt 69 Maximum DWI gradient std dev = 0.007412816 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 7.21380 # 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 1.237033 -0.073352 -1.513541 2 1 0 2.120141 -0.601135 -1.821212 3 1 0 1.345264 0.982837 -1.358702 4 6 0 -1.157171 -0.000171 -0.824218 5 1 0 -2.042223 -0.483751 -1.223772 6 1 0 -1.171364 1.035051 -1.145394 7 6 0 0.087258 -0.686530 -1.327906 8 1 0 0.017828 -1.750408 -1.475402 9 6 0 1.112571 0.118166 1.586447 10 1 0 1.949915 0.675870 1.961883 11 1 0 1.277941 -0.927935 1.415778 12 6 0 -1.224216 -0.043373 0.738814 13 1 0 -2.155992 0.409807 1.059623 14 1 0 -1.231221 -1.078672 1.060113 15 6 0 -0.049875 0.685073 1.341923 16 1 0 -0.176987 1.740567 1.508990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073823 0.000000 3 H 1.072951 1.822997 0.000000 4 C 2.492536 3.477920 2.741196 0.000000 5 H 3.317516 4.206660 3.693799 1.084809 0.000000 6 H 2.676652 3.737357 2.526191 1.083993 1.752513 7 C 1.316218 2.093623 2.090529 1.507778 2.141647 8 H 2.073748 2.420771 3.040778 2.206352 2.431367 9 C 3.108392 3.625567 3.078264 3.313161 4.267594 10 H 3.626032 3.996439 3.389117 4.227691 5.237392 11 H 3.051704 3.360685 3.369469 3.436291 4.264740 12 C 3.336428 4.248477 3.472018 1.565066 2.171362 13 H 4.285701 5.254191 4.293652 2.171309 2.454645 14 H 3.704949 4.445414 4.091303 2.172407 2.495553 15 C 3.222579 4.045828 3.054252 2.527416 3.452302 16 H 3.798085 4.674464 3.333926 3.071610 3.986814 6 7 8 9 10 6 H 0.000000 7 C 2.140393 0.000000 8 H 3.046615 1.076295 0.000000 9 C 3.676954 3.192531 3.750327 0.000000 10 H 4.418887 4.018498 4.629763 1.073839 0.000000 11 H 4.051174 3.000633 3.259335 1.072754 1.822627 12 C 2.171643 2.530799 3.059312 2.491013 3.476825 13 H 2.494498 3.454623 3.977231 3.323567 4.212283 14 H 3.055434 2.755866 2.905200 2.683805 3.743158 15 C 2.750813 3.004677 3.724710 1.316228 2.093703 16 H 2.921009 3.742807 4.596896 2.073920 2.421240 11 12 13 14 15 11 H 0.000000 12 C 2.738889 0.000000 13 H 3.702471 1.084665 0.000000 14 H 2.538722 1.084032 1.752362 0.000000 15 C 2.090536 1.507797 2.142707 2.141446 0.000000 16 H 3.040790 2.207330 2.426791 3.043191 1.076168 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): 4.7258609 3.1782877 2.1609285 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 225.4963245949 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000034 -0.000002 0.000065 Rot= 1.000000 -0.000022 0.000008 -0.000020 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=4723939. 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) = -231.685588133 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4700202. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 2.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465831 -0.001637724 -0.005142495 2 1 -0.000204237 -0.000209560 -0.000588395 3 1 0.000093605 -0.000158309 -0.000507572 4 6 0.000914062 0.001321929 0.000020031 5 1 0.000029976 0.000309961 -0.000032408 6 1 0.000223977 0.000118884 0.000148394 7 6 -0.000519938 -0.000153237 -0.001795749 8 1 -0.000182614 0.000004001 -0.000088863 9 6 -0.000716807 0.001673166 0.005529623 10 1 -0.000272548 0.000204312 0.000627377 11 1 0.000082199 0.000171207 0.000570186 12 6 0.001218813 -0.001314268 -0.000207313 13 1 0.000067718 -0.000324459 0.000037020 14 1 0.000275199 -0.000109731 -0.000162837 15 6 -0.000370213 0.000115965 0.001552575 16 1 -0.000173363 -0.000012137 0.000040425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529623 RMS 0.001268449 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 = 0.000000251 at pt 69 Maximum DWI gradient std dev = 0.008330265 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 7.51791 # 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 1.235071 -0.080832 -1.537490 2 1 0 2.111423 -0.614332 -1.854352 3 1 0 1.350644 0.975353 -1.386961 4 6 0 -1.152700 0.006214 -0.823915 5 1 0 -2.042170 -0.466844 -1.226511 6 1 0 -1.158658 1.043979 -1.137199 7 6 0 0.084464 -0.687290 -1.335951 8 1 0 0.007595 -1.751216 -1.479771 9 6 0 1.109400 0.125694 1.612083 10 1 0 1.938280 0.689278 1.997275 11 1 0 1.282468 -0.920306 1.447374 12 6 0 -1.218373 -0.049713 0.737809 13 1 0 -2.154303 0.392187 1.062622 14 1 0 -1.215625 -1.087412 1.051508 15 6 0 -0.052228 0.685764 1.348774 16 1 0 -0.186742 1.741264 1.510414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073786 0.000000 3 H 1.073100 1.823277 0.000000 4 C 2.493636 3.478703 2.742806 0.000000 5 H 3.314517 4.203364 3.690104 1.084907 0.000000 6 H 2.674952 3.736005 2.522635 1.084038 1.752471 7 C 1.316171 2.093471 2.090502 1.507881 2.140829 8 H 2.073695 2.420517 3.040818 2.205672 2.432136 9 C 3.158838 3.683457 3.126401 3.326478 4.282652 10 H 3.685396 4.069940 3.446767 4.240265 5.251038 11 H 3.101029 3.417920 3.410517 3.456478 4.290514 12 C 3.346244 4.257421 3.487873 1.564105 2.170529 13 H 4.297929 5.264811 4.315692 2.170531 2.447578 14 H 3.704326 4.442642 4.097178 2.171909 2.501530 15 C 3.251973 4.078191 3.088066 2.528518 3.452603 16 H 3.825089 4.706595 3.368227 3.064730 3.976068 6 7 8 9 10 6 H 0.000000 7 C 2.140595 0.000000 8 H 3.048051 1.076350 0.000000 9 C 3.680473 3.225266 3.781048 0.000000 10 H 4.420607 4.054870 4.666198 1.073798 0.000000 11 H 4.061715 3.039146 3.299074 1.072939 1.822976 12 C 2.171493 2.530686 3.052175 2.492719 3.478048 13 H 2.501071 3.454056 3.966326 3.320344 4.208453 14 H 3.055570 2.747779 2.888646 2.681718 3.741420 15 C 2.744552 3.018561 3.734048 1.316202 2.093487 16 H 2.905285 3.751429 4.601781 2.073737 2.420625 11 12 13 14 15 11 H 0.000000 12 C 2.741464 0.000000 13 H 3.698929 1.084778 0.000000 14 H 2.534779 1.084082 1.752271 0.000000 15 C 2.090597 1.508011 2.141680 2.141498 0.000000 16 H 3.040807 2.206531 2.427308 3.044767 1.076245 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): 4.7487572 3.1228748 2.1407012 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 225.0756970497 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000008 -0.000006 0.000051 Rot= 1.000000 -0.000006 0.000007 -0.000015 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) = -231.686412607 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=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= 4.39D-02 4.60D-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= 1.99D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-05 9.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 4.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 2.87D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438710 -0.001479644 -0.004527724 2 1 -0.000187407 -0.000193700 -0.000503966 3 1 0.000081595 -0.000148029 -0.000467094 4 6 0.000851948 0.001263444 0.000048357 5 1 0.000038875 0.000297883 -0.000028052 6 1 0.000212815 0.000102361 0.000148274 7 6 -0.000437910 -0.000074051 -0.001525727 8 1 -0.000159552 0.000011779 -0.000054962 9 6 -0.000718801 0.001494921 0.004810781 10 1 -0.000241873 0.000188974 0.000524616 11 1 0.000057039 0.000157035 0.000524524 12 6 0.001092501 -0.001262728 -0.000147915 13 1 0.000070482 -0.000311210 0.000034740 14 1 0.000256952 -0.000092289 -0.000152825 15 6 -0.000330947 0.000062173 0.001312278 16 1 -0.000147007 -0.000016919 0.000004695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810781 RMS 0.001117458 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 = 0.000000223 at pt 69 Maximum DWI gradient std dev = 0.009716383 at pt 72 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 = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 7.82203 # 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 1.233025 -0.088412 -1.561380 2 1 0 2.102475 -0.628032 -1.886668 3 1 0 1.356020 0.967836 -1.416276 4 6 0 -1.147978 0.013008 -0.823434 5 1 0 -2.041865 -0.448888 -1.229440 6 1 0 -1.145145 1.053365 -1.128196 7 6 0 0.081711 -0.687793 -1.343654 8 1 0 -0.002555 -1.751845 -1.482757 9 6 0 1.105890 0.133260 1.637388 10 1 0 1.926502 0.703038 2.030977 11 1 0 1.286254 -0.912833 1.480146 12 6 0 -1.212415 -0.056486 0.736943 13 1 0 -2.152545 0.373504 1.065932 14 1 0 -1.199282 -1.096556 1.042576 15 6 0 -0.054658 0.686291 1.355285 16 1 0 -0.196233 1.741980 1.510037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073753 0.000000 3 H 1.073240 1.823529 0.000000 4 C 2.494799 3.479489 2.744660 0.000000 5 H 3.311349 4.199952 3.686141 1.084999 0.000000 6 H 2.673386 3.734890 2.519152 1.084080 1.752461 7 C 1.316125 2.093304 2.090513 1.507941 2.140023 8 H 2.073607 2.420176 3.040857 2.204860 2.433240 9 C 3.208960 3.740551 3.175523 3.339166 4.297204 10 H 3.743306 4.141335 3.504158 4.251615 5.263572 11 H 3.151727 3.476027 3.454134 3.476945 4.316651 12 C 3.356111 4.265969 3.504631 1.563253 2.169938 13 H 4.310246 5.275046 4.338734 2.169981 2.440760 14 H 3.703115 4.438647 4.103320 2.171580 2.508281 15 C 3.281041 4.109857 3.122632 2.528928 3.452307 16 H 3.850548 4.736942 3.401778 3.056182 3.963709 6 7 8 9 10 6 H 0.000000 7 C 2.140847 0.000000 8 H 3.049660 1.076409 0.000000 9 C 3.682689 3.257251 3.810194 0.000000 10 H 4.420194 4.089719 4.700430 1.073762 0.000000 11 H 4.071987 3.078215 3.338227 1.073111 1.823287 12 C 2.171414 2.530256 3.043858 2.494261 3.479109 13 H 2.508239 3.453166 3.954160 3.316877 4.204584 14 H 3.055706 2.739001 2.870343 2.679565 3.739787 15 C 2.737075 3.031662 3.741885 1.316167 2.093284 16 H 2.887022 3.758271 4.604469 2.073576 2.420079 11 12 13 14 15 11 H 0.000000 12 C 2.743906 0.000000 13 H 3.694803 1.084883 0.000000 14 H 2.530437 1.084126 1.752236 0.000000 15 C 2.090654 1.508133 2.140722 2.141611 0.000000 16 H 3.040837 2.205624 2.428397 3.046623 1.076322 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): 4.7728432 3.0694936 2.1212407 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 224.6770645315 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000015 -0.000008 0.000039 Rot= 1.000000 0.000009 0.000005 -0.000011 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=4723849. 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) = -231.687140410 A.U. after 9 cycles NFock= 9 Conv=0.61D-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=4700076. 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 4.63D-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= 1.99D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 8.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 2.89D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420825 -0.001320037 -0.003978863 2 1 -0.000172351 -0.000174962 -0.000431849 3 1 0.000068204 -0.000138279 -0.000426385 4 6 0.000784230 0.001173738 0.000066195 5 1 0.000046512 0.000279322 -0.000021760 6 1 0.000197792 0.000083160 0.000142720 7 6 -0.000358515 -0.000016443 -0.001295118 8 1 -0.000136772 0.000018531 -0.000029979 9 6 -0.000708361 0.001321940 0.004184144 10 1 -0.000215506 0.000170955 0.000440456 11 1 0.000035736 0.000145592 0.000478135 12 6 0.000974525 -0.001177469 -0.000106843 13 1 0.000073421 -0.000290993 0.000029615 14 1 0.000235224 -0.000072765 -0.000140796 15 6 -0.000281408 0.000020614 0.001109592 16 1 -0.000121907 -0.000022905 -0.000019265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184144 RMS 0.000982091 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 = 0.000000198 at pt 69 Maximum DWI gradient std dev = 0.011534245 at pt 72 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 = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 8.12617 # 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 1.230841 -0.096010 -1.585254 2 1 0 2.093287 -0.642018 -1.918339 3 1 0 1.361215 0.960343 -1.446546 4 6 0 -1.143032 0.020056 -0.822800 5 1 0 -2.041282 -0.430242 -1.232418 6 1 0 -1.131033 1.062959 -1.118634 7 6 0 0.079034 -0.688084 -1.351050 8 1 0 -0.012480 -1.752319 -1.484540 9 6 0 1.102050 0.140799 1.662456 10 1 0 1.914566 0.716978 2.063368 11 1 0 1.289280 -0.905526 1.513933 12 6 0 -1.206346 -0.063530 0.736171 13 1 0 -2.150641 0.354146 1.069384 14 1 0 -1.182430 -1.105861 1.033462 15 6 0 -0.057100 0.686673 1.361497 16 1 0 -0.205341 1.742679 1.508169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073723 0.000000 3 H 1.073368 1.823754 0.000000 4 C 2.496013 3.480274 2.746717 0.000000 5 H 3.308020 4.196426 3.681924 1.085084 0.000000 6 H 2.671965 3.733994 2.515821 1.084117 1.752470 7 C 1.316078 2.093120 2.090555 1.507964 2.139228 8 H 2.073487 2.419753 3.040891 2.203941 2.434643 9 C 3.258878 3.797031 3.225635 3.351339 4.311255 10 H 3.800114 4.211032 3.561590 4.261992 5.275135 11 H 3.203700 3.535018 3.500155 3.497595 4.342923 12 C 3.365999 4.274184 3.522065 1.562494 2.169548 13 H 4.322519 5.284861 4.362398 2.169621 2.434238 14 H 3.701534 4.433802 4.109717 2.171394 2.515611 15 C 3.309793 4.140882 3.157787 2.528791 3.451504 16 H 3.874617 4.765650 3.434601 3.046328 3.950074 6 7 8 9 10 6 H 0.000000 7 C 2.141129 0.000000 8 H 3.051366 1.076471 0.000000 9 C 3.683952 3.288590 3.837923 0.000000 10 H 4.418202 4.123302 4.732713 1.073729 0.000000 11 H 4.082065 3.117708 3.376756 1.073270 1.823562 12 C 2.171394 2.529577 3.034613 2.495686 3.480048 13 H 2.515838 3.451985 3.940996 3.313194 4.200662 14 H 3.055804 2.729785 2.850794 2.677432 3.738292 15 C 2.728731 3.044077 3.748413 1.316124 2.093085 16 H 2.866883 3.763590 4.605270 2.073426 2.419568 11 12 13 14 15 11 H 0.000000 12 C 2.746274 0.000000 13 H 3.690184 1.084978 0.000000 14 H 2.525933 1.084162 1.752240 0.000000 15 C 2.090711 1.508179 2.139818 2.141764 0.000000 16 H 3.040874 2.204628 2.429970 3.048644 1.076400 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): 4.7981617 3.0178729 2.1024236 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 224.2974655200 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000031 -0.000009 0.000031 Rot= 1.000000 0.000022 0.000005 -0.000007 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=4723738. 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) = -231.687780463 A.U. after 9 cycles NFock= 9 Conv=0.51D-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=4699930. 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= 4.37D-02 4.67D-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= 1.99D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.92D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.29D-08. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409516 -0.001159766 -0.003487302 2 1 -0.000158431 -0.000153993 -0.000370059 3 1 0.000053832 -0.000128387 -0.000385788 4 6 0.000713223 0.001057743 0.000074179 5 1 0.000052295 0.000254907 -0.000014374 6 1 0.000179554 0.000063054 0.000132280 7 6 -0.000281663 0.000021444 -0.001100298 8 1 -0.000114320 0.000023833 -0.000012556 9 6 -0.000688617 0.001153746 0.003635795 10 1 -0.000192717 0.000150733 0.000371438 11 1 0.000017676 0.000135589 0.000431460 12 6 0.000864639 -0.001063747 -0.000078978 13 1 0.000075515 -0.000264637 0.000022687 14 1 0.000210714 -0.000052875 -0.000126695 15 6 -0.000224068 -0.000008795 0.000941520 16 1 -0.000098117 -0.000028848 -0.000033308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635795 RMS 0.000859834 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 = 0.000000177 at pt 70 Maximum DWI gradient std dev = 0.013688290 at pt 72 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 8.43031 # 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 1.228464 -0.103531 -1.609182 2 1 0 2.083852 -0.656044 -1.949572 3 1 0 1.366031 0.952956 -1.477708 4 6 0 -1.137890 0.027179 -0.822047 5 1 0 -2.040396 -0.411319 -1.235300 6 1 0 -1.116555 1.072499 -1.108799 7 6 0 0.076480 -0.688224 -1.358189 8 1 0 -0.022016 -1.752679 -1.485307 9 6 0 1.097880 0.148231 1.687408 10 1 0 1.902448 0.730891 2.094849 11 1 0 1.291505 -0.898413 1.548614 12 6 0 -1.200171 -0.070659 0.735459 13 1 0 -2.148524 0.334546 1.072803 14 1 0 -1.165325 -1.115073 1.024342 15 6 0 -0.059479 0.686945 1.367471 16 1 0 -0.213928 1.743351 1.505131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073486 1.823952 0.000000 4 C 2.497258 3.481053 2.748922 0.000000 5 H 3.304538 4.192791 3.677465 1.085161 0.000000 6 H 2.670682 3.733278 2.512691 1.084148 1.752485 7 C 1.316029 2.092920 2.090621 1.507960 2.138444 8 H 2.073339 2.419262 3.040919 2.202948 2.436310 9 C 3.308767 3.853132 3.276804 3.363136 4.324822 10 H 3.856211 4.279467 3.619423 4.271668 5.285883 11 H 3.256914 3.594978 3.548485 3.518340 4.369096 12 C 3.375898 4.282158 3.539955 1.561818 2.169313 13 H 4.334629 5.294245 4.386301 2.169404 2.428033 14 H 3.699851 4.428547 4.116402 2.171324 2.523292 15 C 3.338280 4.171362 3.193413 2.528290 3.450309 16 H 3.897488 4.792897 3.466746 3.035575 3.935550 6 7 8 9 10 6 H 0.000000 7 C 2.141419 0.000000 8 H 3.053098 1.076533 0.000000 9 C 3.684666 3.319424 3.864420 0.000000 10 H 4.415250 4.155902 4.763318 1.073700 0.000000 11 H 4.092076 3.157526 3.414643 1.073414 1.823803 12 C 2.171425 2.528751 3.024738 2.497029 3.480900 13 H 2.523672 3.450569 3.927146 3.309319 4.196670 14 H 3.055837 2.720429 2.830554 2.675386 3.736951 15 C 2.719921 3.055944 3.753866 1.316075 2.092885 16 H 2.845594 3.767691 4.604539 2.073276 2.419068 11 12 13 14 15 11 H 0.000000 12 C 2.748608 0.000000 13 H 3.685157 1.085065 0.000000 14 H 2.521471 1.084191 1.752263 0.000000 15 C 2.090773 1.508171 2.138954 2.141939 0.000000 16 H 3.040911 2.203566 2.431934 3.050722 1.076475 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): 4.8247920 2.9676825 2.0840988 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 223.9331463011 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000040 -0.000009 0.000025 Rot= 1.000000 0.000034 0.000004 -0.000004 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=4723639. 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) = -231.688340089 A.U. after 9 cycles NFock= 9 Conv=0.47D-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=4699799. 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 4.69D-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= 1.98D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 2.96D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402238 -0.001000240 -0.003045183 2 1 -0.000145105 -0.000131631 -0.000316746 3 1 0.000038910 -0.000117924 -0.000345855 4 6 0.000640898 0.000922392 0.000073937 5 1 0.000055761 0.000225749 -0.000006821 6 1 0.000158976 0.000043765 0.000117902 7 6 -0.000207198 0.000042733 -0.000935484 8 1 -0.000092295 0.000027419 -0.000000996 9 6 -0.000662680 0.000990274 0.003152566 10 1 -0.000172590 0.000129061 0.000314296 11 1 0.000002142 0.000125912 0.000385219 12 6 0.000762165 -0.000929038 -0.000059724 13 1 0.000075931 -0.000233498 0.000015064 14 1 0.000184377 -0.000034242 -0.000110784 15 6 -0.000161455 -0.000026990 0.000802423 16 1 -0.000075599 -0.000033744 -0.000039816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152566 RMS 0.000748653 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 = 0.000000161 at pt 70 Maximum DWI gradient std dev = 0.016079712 at pt 72 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 8.73446 # 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 1.225835 -0.110864 -1.633258 2 1 0 2.074177 -0.669839 -1.980583 3 1 0 1.370238 0.945780 -1.509758 4 6 0 -1.132575 0.034188 -0.821213 5 1 0 -2.039186 -0.392563 -1.237947 6 1 0 -1.101954 1.081724 -1.098997 7 6 0 0.074103 -0.688284 -1.365120 8 1 0 -0.030962 -1.752989 -1.485204 9 6 0 1.093364 0.155458 1.712376 10 1 0 1.890131 0.744538 2.125804 11 1 0 1.292831 -0.891567 1.584127 12 6 0 -1.193894 -0.077678 0.734784 13 1 0 -2.146137 0.315164 1.076027 14 1 0 -1.148234 -1.123945 1.015418 15 6 0 -0.061717 0.687153 1.373263 16 1 0 -0.221822 1.744015 1.501192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073672 0.000000 3 H 1.073593 1.824125 0.000000 4 C 2.498511 3.481817 2.751212 0.000000 5 H 3.300907 4.189051 3.672767 1.085232 0.000000 6 H 2.669514 3.732690 2.509769 1.084174 1.752493 7 C 1.315978 2.092709 2.090706 1.507936 2.137666 8 H 2.073170 2.418724 3.040941 2.201917 2.438209 9 C 3.358831 3.909099 3.329177 3.374698 4.337926 10 H 3.911975 4.347039 3.678056 4.280917 5.295975 11 H 3.311427 3.656066 3.599161 3.539107 4.394934 12 C 3.385825 4.290006 3.558118 1.561217 2.169179 13 H 4.346483 5.303220 4.410085 2.169279 2.422146 14 H 3.698381 4.423366 4.123467 2.171344 2.531081 15 C 3.366570 4.201399 3.229426 2.527612 3.448853 16 H 3.919320 4.818824 3.498236 3.024325 3.920543 6 7 8 9 10 6 H 0.000000 7 C 2.141695 0.000000 8 H 3.054796 1.076595 0.000000 9 C 3.685269 3.349892 3.889833 0.000000 10 H 4.411984 4.187778 4.792454 1.073673 0.000000 11 H 4.102198 3.197606 3.451851 1.073543 1.824012 12 C 2.171501 2.527894 3.014535 2.498317 3.481693 13 H 2.531533 3.448995 3.912943 3.305271 4.192595 14 H 3.055793 2.711249 2.810179 2.673459 3.735752 15 C 2.711060 3.067412 3.758467 1.316021 2.092683 16 H 2.823870 3.770861 4.602611 2.073120 2.418562 11 12 13 14 15 11 H 0.000000 12 C 2.750927 0.000000 13 H 3.679792 1.085145 0.000000 14 H 2.517187 1.084212 1.752290 0.000000 15 C 2.090842 1.508127 2.138114 2.142113 0.000000 16 H 3.040945 2.202469 2.434208 3.052771 1.076549 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): 4.8528345 2.9185873 2.0661134 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 223.5801459948 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000041 -0.000008 0.000021 Rot= 1.000000 0.000045 0.000004 -0.000002 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) = -231.688825592 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.34D-02 4.72D-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 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 3.07D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397067 -0.000843489 -0.002645711 2 1 -0.000131889 -0.000108879 -0.000270322 3 1 0.000023849 -0.000106761 -0.000307263 4 6 0.000568774 0.000775933 0.000067611 5 1 0.000056666 0.000193362 0.000000013 6 1 0.000137059 0.000026752 0.000100825 7 6 -0.000135018 0.000051348 -0.000793767 8 1 -0.000070798 0.000029357 0.000006545 9 6 -0.000633373 0.000832117 0.002722948 10 1 -0.000154186 0.000106899 0.000266217 11 1 -0.000011572 0.000115924 0.000340309 12 6 0.000666222 -0.000782214 -0.000045474 13 1 0.000074143 -0.000199290 0.000007795 14 1 0.000157290 -0.000018184 -0.000093613 15 6 -0.000095870 -0.000035760 0.000685250 16 1 -0.000054231 -0.000037115 -0.000041363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722948 RMS 0.000647130 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 = 0.000000150 at pt 70 Maximum DWI gradient std dev = 0.018643599 at pt 36 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 9.03860 # 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 1.222892 -0.117882 -1.657586 2 1 0 2.064285 -0.683110 -2.011559 3 1 0 1.373572 0.938965 -1.542771 4 6 0 -1.127113 0.040892 -0.820337 5 1 0 -2.037635 -0.374441 -1.240238 6 1 0 -1.087485 1.090386 -1.089539 7 6 0 0.071976 -0.688335 -1.371864 8 1 0 -0.039070 -1.753331 -1.484277 9 6 0 1.088473 0.162359 1.737498 10 1 0 1.877618 0.757647 2.156549 11 1 0 1.293090 -0.885108 1.620496 12 6 0 -1.187527 -0.084390 0.734138 13 1 0 -2.143438 0.296474 1.078921 14 1 0 -1.131427 -1.132242 1.006916 15 6 0 -0.063723 0.687357 1.378907 16 1 0 -0.228794 1.744728 1.496501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073649 0.000000 3 H 1.073691 1.824274 0.000000 4 C 2.499744 3.482558 2.753519 0.000000 5 H 3.297126 4.185207 3.667818 1.085297 0.000000 6 H 2.668413 3.732165 2.507019 1.084194 1.752487 7 C 1.315927 2.092495 2.090805 1.507901 2.136893 8 H 2.072988 2.418161 3.040960 2.200885 2.440319 9 C 3.409281 3.965155 3.382981 3.386162 4.350587 10 H 3.967725 4.414040 3.737901 4.289987 5.305562 11 H 3.367401 3.718517 3.652394 3.559849 4.420216 12 C 3.395819 4.297860 3.576422 1.560685 2.169095 13 H 4.358020 5.311835 4.433444 2.169198 2.416571 14 H 3.697474 4.418765 4.131079 2.171432 2.538735 15 C 3.394713 4.231058 3.265780 2.526933 3.447269 16 H 3.940174 4.843459 3.529023 3.012934 3.905447 6 7 8 9 10 6 H 0.000000 7 C 2.141939 0.000000 8 H 3.056422 1.076655 0.000000 9 C 3.686212 3.380100 3.914212 0.000000 10 H 4.409040 4.219111 4.820199 1.073649 0.000000 11 H 4.112664 3.237910 3.488278 1.073659 1.824190 12 C 2.171613 2.527121 3.004278 2.499558 3.482440 13 H 2.539203 3.447354 3.898724 3.301054 4.188420 14 H 3.055671 2.702558 2.790168 2.671647 3.734660 15 C 2.702544 3.078584 3.762365 1.315965 2.092480 16 H 2.802342 3.773297 4.599723 2.072959 2.418049 11 12 13 14 15 11 H 0.000000 12 C 2.753224 0.000000 13 H 3.674122 1.085219 0.000000 14 H 2.513133 1.084228 1.752307 0.000000 15 C 2.090922 1.508064 2.137288 2.142268 0.000000 16 H 3.040977 2.201372 2.436735 3.054733 1.076619 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): 4.8823891 2.8703033 2.0483398 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 223.2349283546 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000033 -0.000007 0.000019 Rot= 1.000000 0.000057 0.000004 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) = -231.689242811 A.U. after 9 cycles NFock= 9 Conv=0.60D-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= 4.33D-02 4.74D-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= 1.97D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 8.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-12 2.47D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392889 -0.000692101 -0.002283427 2 1 -0.000118466 -0.000086798 -0.000229473 3 1 0.000008944 -0.000095251 -0.000270763 4 6 0.000497985 0.000627027 0.000057529 5 1 0.000054973 0.000159454 0.000005395 6 1 0.000114798 0.000013085 0.000082415 7 6 -0.000065009 0.000051634 -0.000668464 8 1 -0.000049931 0.000030038 0.000011827 9 6 -0.000603109 0.000680678 0.002337729 10 1 -0.000136725 0.000085292 0.000224958 11 1 -0.000024105 0.000105674 0.000297686 12 6 0.000576057 -0.000632461 -0.000033904 13 1 0.000069926 -0.000163853 0.000001729 14 1 0.000130505 -0.000005640 -0.000075954 15 6 -0.000029106 -0.000037661 0.000583071 16 1 -0.000033848 -0.000039118 -0.000040352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337729 RMS 0.000554481 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 = 0.000000142 at pt 70 Maximum DWI gradient std dev = 0.021399016 at pt 36 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 = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 9.34273 # 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 1.219571 -0.124426 -1.682270 2 1 0 2.054226 -0.695533 -2.042632 3 1 0 1.375712 0.932706 -1.576922 4 6 0 -1.121537 0.047098 -0.819457 5 1 0 -2.035724 -0.357440 -1.242081 6 1 0 -1.073415 1.098254 -1.080734 7 6 0 0.070192 -0.688444 -1.378393 8 1 0 -0.046019 -1.753800 -1.482420 9 6 0 1.083160 0.168780 1.762892 10 1 0 1.864947 0.769910 2.187301 11 1 0 1.292021 -0.879224 1.657845 12 6 0 -1.181097 -0.090599 0.733526 13 1 0 -2.140405 0.278962 1.081385 14 1 0 -1.115189 -1.139748 0.999075 15 6 0 -0.065387 0.687619 1.384385 16 1 0 -0.234528 1.745575 1.491036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073626 0.000000 3 H 1.073781 1.824398 0.000000 4 C 2.500930 3.483264 2.755777 0.000000 5 H 3.293176 4.181253 3.662579 1.085357 0.000000 6 H 2.667317 3.731629 2.504363 1.084210 1.752460 7 C 1.315876 2.092284 2.090914 1.507863 2.136124 8 H 2.072804 2.417601 3.040981 2.199885 2.442645 9 C 3.460305 4.021444 3.438535 3.397649 4.362821 10 H 4.023670 4.480589 3.799372 4.299085 5.314773 11 H 3.425104 3.782622 3.708613 3.580553 4.444741 12 C 3.405939 4.305846 3.594801 1.560213 2.169013 13 H 4.369204 5.320154 4.456125 2.169113 2.411319 14 H 3.697512 4.415257 4.139494 2.171567 2.546011 15 C 3.422705 4.260318 3.302450 2.526388 3.445678 16 H 3.959947 4.866643 3.558932 3.001664 3.890618 6 7 8 9 10 6 H 0.000000 7 C 2.142132 0.000000 8 H 3.057959 1.076713 0.000000 9 C 3.687946 3.410074 3.937437 0.000000 10 H 4.407021 4.249954 4.846417 1.073625 0.000000 11 H 4.123776 3.278415 3.523705 1.073765 1.824339 12 C 2.171752 2.526529 2.994171 2.500747 3.483148 13 H 2.546462 3.445739 3.884800 3.296659 4.184128 14 H 3.055488 2.694653 2.770921 2.669907 3.733616 15 C 2.694727 3.089478 3.765564 1.315912 2.092280 16 H 2.781503 3.775040 4.595933 2.072798 2.417541 11 12 13 14 15 11 H 0.000000 12 C 2.755469 0.000000 13 H 3.668139 1.085288 0.000000 14 H 2.509285 1.084239 1.752306 0.000000 15 C 2.091013 1.507995 2.136471 2.142386 0.000000 16 H 3.041011 2.200306 2.439494 3.056579 1.076687 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): 4.9135265 2.8226474 2.0307008 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 222.8949825720 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= 0.000019 -0.000006 0.000017 Rot= 1.000000 0.000070 0.000004 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723454. 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) = -231.689597562 A.U. after 9 cycles NFock= 9 Conv=0.68D-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=4699550. 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= 4.32D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 9.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389606 -0.000549134 -0.001954368 2 1 -0.000104588 -0.000066450 -0.000193279 3 1 -0.000005659 -0.000084255 -0.000237038 4 6 0.000429398 0.000483768 0.000045776 5 1 0.000050836 0.000125734 0.000008839 6 1 0.000093076 0.000003362 0.000063990 7 6 0.000002997 0.000047727 -0.000554426 8 1 -0.000029716 0.000030320 0.000016265 9 6 -0.000574026 0.000538132 0.001990278 10 1 -0.000119606 0.000065305 0.000188974 11 1 -0.000036015 0.000095959 0.000258192 12 6 0.000491223 -0.000488232 -0.000023859 13 1 0.000063325 -0.000128931 -0.000002561 14 1 0.000104931 0.000002896 -0.000058668 15 6 0.000037651 -0.000035608 0.000490553 16 1 -0.000014221 -0.000040593 -0.000038669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990278 RMS 0.000470509 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 = 0.000000138 at pt 35 Maximum DWI gradient std dev = 0.024524367 at pt 48 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 9.64684 # 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 1.215804 -0.130309 -1.707393 2 1 0 2.044084 -0.706757 -2.073836 3 1 0 1.376272 0.927251 -1.612490 4 6 0 -1.115897 0.052614 -0.818608 5 1 0 -2.033440 -0.342074 -1.243419 6 1 0 -1.060042 1.105117 -1.072886 7 6 0 0.068873 -0.688668 -1.384608 8 1 0 -0.051397 -1.754499 -1.479328 9 6 0 1.077370 0.174532 1.788648 10 1 0 1.852205 0.780981 2.218147 11 1 0 1.289260 -0.874169 1.696397 12 6 0 -1.174656 -0.096112 0.732963 13 1 0 -2.137028 0.263140 1.083357 14 1 0 -1.099839 -1.146263 0.992151 15 6 0 -0.066579 0.687994 1.389615 16 1 0 -0.238604 1.746666 1.484567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073602 0.000000 3 H 1.073867 1.824499 0.000000 4 C 2.502044 3.483923 2.757924 0.000000 5 H 3.289027 4.177174 3.656984 1.085416 0.000000 6 H 2.666149 3.731003 2.501687 1.084224 1.752411 7 C 1.315828 2.092085 2.091032 1.507825 2.135364 8 H 2.072632 2.417072 3.041012 2.198947 2.445218 9 C 3.512036 4.077988 3.496236 3.409262 4.374637 10 H 4.079868 4.546571 3.862860 4.308367 5.323714 11 H 3.484897 3.848693 3.768476 3.601243 4.468331 12 C 3.416256 4.314081 3.613261 1.559790 2.168892 13 H 4.380019 5.328251 4.477936 2.168986 2.406429 14 H 3.698905 4.413353 4.149065 2.171730 2.552666 15 C 3.450447 4.289023 3.339415 2.526068 3.444190 16 H 3.978310 4.887963 3.587622 2.990664 3.876361 6 7 8 9 10 6 H 0.000000 7 C 2.142262 0.000000 8 H 3.059406 1.076770 0.000000 9 C 3.690921 3.439729 3.959160 0.000000 10 H 4.406489 4.280185 4.870696 1.073601 0.000000 11 H 4.135907 3.319089 3.557748 1.073863 1.824460 12 C 2.171907 2.526182 2.984324 2.501868 3.483812 13 H 2.553078 3.444240 3.871445 3.292058 4.179699 14 H 3.055270 2.687799 2.752706 2.668173 3.732546 15 C 2.687912 3.099977 3.767869 1.315862 2.092091 16 H 2.761687 3.775919 4.591065 2.072645 2.417058 11 12 13 14 15 11 H 0.000000 12 C 2.757619 0.000000 13 H 3.661795 1.085356 0.000000 14 H 2.505552 1.084248 1.752284 0.000000 15 C 2.091117 1.507928 2.135662 2.142452 0.000000 16 H 3.041055 2.199303 2.442505 3.058306 1.076752 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): 4.9462524 2.7755802 2.0131902 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 222.5593103232 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000003 -0.000005 0.000016 Rot= 1.000000 0.000086 0.000005 0.000002 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) = -231.689895962 A.U. after 9 cycles NFock= 9 Conv=0.82D-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= 4.30D-02 4.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388042 -0.000417837 -0.001656122 2 1 -0.000090126 -0.000048768 -0.000161243 3 1 -0.000020019 -0.000075343 -0.000206576 4 6 0.000363829 0.000352781 0.000034083 5 1 0.000044549 0.000093694 0.000010164 6 1 0.000072601 -0.000002304 0.000046671 7 6 0.000069351 0.000043084 -0.000449094 8 1 -0.000010085 0.000031596 0.000020703 9 6 -0.000548167 0.000407166 0.001676489 10 1 -0.000102449 0.000047887 0.000157430 11 1 -0.000047827 0.000088402 0.000222399 12 6 0.000411769 -0.000356307 -0.000015121 13 1 0.000054591 -0.000095997 -0.000004839 14 1 0.000081272 0.000007372 -0.000042572 15 6 0.000103827 -0.000032358 0.000405049 16 1 0.000004927 -0.000043067 -0.000037421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676489 RMS 0.000395547 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 = 0.000000155 at pt 39 Maximum DWI gradient std dev = 0.028563985 at pt 96 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 9.95091 # 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 1.211519 -0.135306 -1.732998 2 1 0 2.033989 -0.716396 -2.105080 3 1 0 1.374789 0.922899 -1.649830 4 6 0 -1.110267 0.057245 -0.817822 5 1 0 -2.030772 -0.328899 -1.244228 6 1 0 -1.047715 1.110771 -1.066301 7 6 0 0.068170 -0.689043 -1.390330 8 1 0 -0.054679 -1.755524 -1.474492 9 6 0 1.071042 0.179388 1.814801 10 1 0 1.839537 0.790479 2.249022 11 1 0 1.284350 -0.870252 1.736439 12 6 0 -1.168285 -0.100736 0.732468 13 1 0 -2.133321 0.249565 1.084809 14 1 0 -1.085751 -1.151600 0.986408 15 6 0 -0.067136 0.688523 1.394434 16 1 0 -0.240476 1.748112 1.476661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073576 0.000000 3 H 1.073951 1.824577 0.000000 4 C 2.503061 3.484523 2.759909 0.000000 5 H 3.284634 4.172948 3.650939 1.085476 0.000000 6 H 2.664832 3.730214 2.498865 1.084238 1.752344 7 C 1.315786 2.091903 2.091160 1.507788 2.134621 8 H 2.072484 2.416601 3.041064 2.198093 2.448105 9 C 3.564498 4.134629 3.556506 3.421072 4.386030 10 H 4.136178 4.611581 3.928685 4.317928 5.332456 11 H 3.547174 3.917001 3.832804 3.621973 4.490820 12 C 3.426833 4.322647 3.631859 1.559398 2.168702 13 H 4.390457 5.336191 4.498718 2.168786 2.401989 14 H 3.702090 4.413556 4.160234 2.171901 2.558444 15 C 3.477712 4.316841 3.376628 2.526007 3.442898 16 H 3.994680 4.906716 3.614554 2.979970 3.862948 6 7 8 9 10 6 H 0.000000 7 C 2.142318 0.000000 8 H 3.060782 1.076827 0.000000 9 C 3.695586 3.468831 3.978767 0.000000 10 H 4.407967 4.309479 4.892314 1.073575 0.000000 11 H 4.149497 3.359853 3.589817 1.073958 1.824555 12 C 2.172063 2.526104 2.974746 2.502899 3.484421 13 H 2.558806 3.442944 3.858906 3.287211 4.175114 14 H 3.055059 2.682233 2.735665 2.666368 3.731377 15 C 2.682358 3.109808 3.768854 1.315818 2.091917 16 H 2.743081 3.775530 4.584680 2.072514 2.416621 11 12 13 14 15 11 H 0.000000 12 C 2.759625 0.000000 13 H 3.655008 1.085425 0.000000 14 H 2.501815 1.084257 1.752241 0.000000 15 C 2.091234 1.507866 2.134870 2.142456 0.000000 16 H 3.041120 2.198384 2.445823 3.059930 1.076818 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): 4.9804650 2.7292401 1.9958873 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 222.2287681598 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000031 -0.000005 0.000015 Rot= 1.000000 0.000107 0.000005 0.000003 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) = -231.690144627 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.28D-02 4.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389683 -0.000301307 -0.001387750 2 1 -0.000075079 -0.000034393 -0.000133299 3 1 -0.000034401 -0.000070924 -0.000179570 4 6 0.000302218 0.000238677 0.000023722 5 1 0.000036561 0.000064528 0.000009526 6 1 0.000053913 -0.000004318 0.000031294 7 6 0.000134505 0.000040004 -0.000352927 8 1 0.000009133 0.000035985 0.000025308 9 6 -0.000527502 0.000290552 0.001394496 10 1 -0.000085127 0.000033692 0.000130107 11 1 -0.000060074 0.000085469 0.000190505 12 6 0.000338265 -0.000241303 -0.000007995 13 1 0.000044185 -0.000066188 -0.000005217 14 1 0.000060041 0.000008217 -0.000028326 15 6 0.000169148 -0.000029922 0.000326996 16 1 0.000023896 -0.000048768 -0.000036872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394496 RMS 0.000330412 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 = 0.000000137 at pt 55 Maximum DWI gradient std dev = 0.034815811 at pt 144 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 = 0.30401 NET REACTION COORDINATE UP TO THIS POINT = 10.25493 # 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 1.206654 -0.139172 -1.759044 2 1 0 2.024126 -0.724038 -2.136111 3 1 0 1.370743 0.919965 -1.689292 4 6 0 -1.104756 0.060795 -0.817131 5 1 0 -2.027719 -0.318518 -1.244512 6 1 0 -1.036847 1.115019 -1.061283 7 6 0 0.068262 -0.689585 -1.395300 8 1 0 -0.055249 -1.756944 -1.467247 9 6 0 1.064125 0.183098 1.841295 10 1 0 1.827161 0.797992 2.279687 11 1 0 1.276768 -0.867806 1.778233 12 6 0 -1.162109 -0.104274 0.732064 13 1 0 -2.129316 0.238840 1.085741 14 1 0 -1.073376 -1.155579 0.982118 15 6 0 -0.066868 0.689228 1.398613 16 1 0 -0.239500 1.750002 1.466746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073549 0.000000 3 H 1.074040 1.824638 0.000000 4 C 2.503958 3.485050 2.761690 0.000000 5 H 3.279951 4.168554 3.644340 1.085539 0.000000 6 H 2.663300 3.729202 2.495783 1.084256 1.752264 7 C 1.315751 2.091744 2.091300 1.507754 2.133909 8 H 2.072373 2.416210 3.041150 2.197337 2.451391 9 C 3.617543 4.190974 3.619673 3.433109 4.396968 10 H 4.192214 4.674896 3.996998 4.327803 5.341037 11 H 3.612223 3.987644 3.902395 3.642784 4.512022 12 C 3.437714 4.331585 3.650667 1.559019 2.168417 13 H 4.400499 5.344020 4.518313 2.168489 2.398134 14 H 3.707505 4.416345 4.173492 2.172061 2.563069 15 C 3.504127 4.343254 3.413960 2.526195 3.441889 16 H 4.008249 4.921936 3.639013 2.969542 3.850639 6 7 8 9 10 6 H 0.000000 7 C 2.142296 0.000000 8 H 3.062109 1.076887 0.000000 9 C 3.702367 3.496980 3.995399 0.000000 10 H 4.411931 4.337297 4.910263 1.073548 0.000000 11 H 4.165005 3.400524 3.619113 1.074054 1.824629 12 C 2.172201 2.526278 2.965371 2.503817 3.484962 13 H 2.563374 3.441931 3.847422 3.282078 4.170356 14 H 3.054904 2.678172 2.719855 2.664424 3.730046 15 C 2.678292 3.118547 3.767897 1.315782 2.091762 16 H 2.725783 3.773276 4.576126 2.072417 2.416255 11 12 13 14 15 11 H 0.000000 12 C 2.761444 0.000000 13 H 3.647687 1.085497 0.000000 14 H 2.497958 1.084271 1.752185 0.000000 15 C 2.091369 1.507809 2.134111 2.142391 0.000000 16 H 3.041219 2.197568 2.449527 3.061473 1.076887 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): 5.0159083 2.6839695 1.9789628 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 221.9062114735 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000064 -0.000005 0.000014 Rot= 1.000000 0.000133 0.000005 0.000005 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) = -231.690350757 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=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= 4.26D-02 4.80D-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= 1.92D-03 9.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.48D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395944 -0.000202000 -0.001149591 2 1 -0.000059693 -0.000023459 -0.000109611 3 1 -0.000049187 -0.000074223 -0.000155922 4 6 0.000245640 0.000144031 0.000015472 5 1 0.000027634 0.000039196 0.000007480 6 1 0.000037455 -0.000003703 0.000018419 7 6 0.000198511 0.000039379 -0.000268897 8 1 0.000028120 0.000046366 0.000029685 9 6 -0.000513496 0.000190619 0.001144265 10 1 -0.000067821 0.000022869 0.000107106 11 1 -0.000073234 0.000090235 0.000162383 12 6 0.000271655 -0.000145730 -0.000002822 13 1 0.000032939 -0.000040403 -0.000004194 14 1 0.000041627 0.000006461 -0.000016404 15 6 0.000232882 -0.000029130 0.000259263 16 1 0.000042913 -0.000060510 -0.000036632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149591 RMS 0.000276315 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 = 0.000000145 at pt 63 Maximum DWI gradient std dev = 0.045820530 at pt 144 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 = 0.30394 NET REACTION COORDINATE UP TO THIS POINT = 10.55886 # 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 1.201171 -0.141679 -1.785369 2 1 0 2.014726 -0.729302 -2.166518 3 1 0 1.363638 0.918710 -1.731071 4 6 0 -1.099501 0.063086 -0.816562 5 1 0 -2.024300 -0.311522 -1.244302 6 1 0 -1.027894 1.117692 -1.058107 7 6 0 0.069330 -0.690277 -1.399224 8 1 0 -0.052474 -1.758764 -1.456920 9 6 0 1.056605 0.185431 1.867944 10 1 0 1.815356 0.803137 2.309737 11 1 0 1.266032 -0.867104 1.821867 12 6 0 -1.156286 -0.106550 0.731769 13 1 0 -2.125075 0.231563 1.086172 14 1 0 -1.063214 -1.158046 0.979523 15 6 0 -0.065588 0.690096 1.401892 16 1 0 -0.235024 1.752356 1.454260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.074136 1.824685 0.000000 4 C 2.504717 3.485495 2.763236 0.000000 5 H 3.274945 4.163983 3.637106 1.085609 0.000000 6 H 2.661513 3.727935 2.492368 1.084281 1.752183 7 C 1.315725 2.091609 2.091457 1.507720 2.133247 8 H 2.072310 2.415913 3.041282 2.196694 2.455161 9 C 3.670776 4.246365 3.685766 3.445335 4.407382 10 H 4.247328 4.735501 4.067620 4.337951 5.349451 11 H 3.680027 4.060387 3.977690 3.663647 4.531705 12 C 3.448887 4.340876 3.669707 1.558631 2.168023 13 H 4.410098 5.351748 4.536534 2.168082 2.395038 14 H 3.715517 4.422116 4.189253 2.172188 2.566260 15 C 3.529186 4.367602 3.451145 2.526589 3.441240 16 H 4.018111 4.932548 3.660193 2.959321 3.839705 6 7 8 9 10 6 H 0.000000 7 C 2.142198 0.000000 8 H 3.063412 1.076954 0.000000 9 C 3.711607 3.523630 4.008076 0.000000 10 H 4.418755 4.362945 4.923396 1.073520 0.000000 11 H 4.182793 3.440754 3.644716 1.074157 1.824686 12 C 2.172305 2.526659 2.956108 2.504602 3.485422 13 H 2.566508 3.441278 3.837238 3.276642 4.165430 14 H 3.054859 2.675799 2.705312 2.662303 3.728522 15 C 2.675905 3.125681 3.764292 1.315754 2.091629 16 H 2.709876 3.768482 4.564675 2.072364 2.415972 11 12 13 14 15 11 H 0.000000 12 C 2.763038 0.000000 13 H 3.639770 1.085576 0.000000 14 H 2.493908 1.084292 1.752123 0.000000 15 C 2.091522 1.507757 2.133405 2.142261 0.000000 16 H 3.041360 2.196871 2.453689 3.062958 1.076962 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): 5.0521458 2.6403086 1.9626667 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 221.5962966584 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000102 -0.000004 0.000011 Rot= 1.000000 0.000163 0.000006 0.000006 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) = -231.690522034 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=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= 4.25D-02 4.80D-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= 1.90D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407099 -0.000121240 -0.000942902 2 1 -0.000044654 -0.000015360 -0.000090315 3 1 -0.000064530 -0.000088551 -0.000135251 4 6 0.000195087 0.000069669 0.000009530 5 1 0.000019064 0.000018568 0.000004995 6 1 0.000023628 -0.000002254 0.000008381 7 6 0.000260177 0.000040697 -0.000200887 8 1 0.000046795 0.000065843 0.000033080 9 6 -0.000506178 0.000108714 0.000927143 10 1 -0.000051209 0.000014816 0.000088513 11 1 -0.000087405 0.000105593 0.000137623 12 6 0.000212884 -0.000070416 0.000000352 13 1 0.000022287 -0.000019436 -0.000002643 14 1 0.000026343 0.000003942 -0.000007108 15 6 0.000292999 -0.000029583 0.000205414 16 1 0.000061813 -0.000081002 -0.000035924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942902 RMS 0.000234539 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 = 0.000000147 at pt 81 Maximum DWI gradient std dev = 0.065293053 at pt 193 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 = 0.30385 NET REACTION COORDINATE UP TO THIS POINT = 10.86272 # 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 1.195080 -0.142696 -1.811676 2 1 0 2.006023 -0.731947 -2.195791 3 1 0 1.353155 0.919220 -1.775036 4 6 0 -1.094646 0.064011 -0.816132 5 1 0 -2.020556 -0.308330 -1.243653 6 1 0 -1.021246 1.118699 -1.056941 7 6 0 0.071505 -0.691066 -1.401854 8 1 0 -0.045895 -1.760883 -1.443073 9 6 0 1.048520 0.186252 1.894428 10 1 0 1.804406 0.805668 2.338666 11 1 0 1.251854 -0.868240 1.867105 12 6 0 -1.150978 -0.107453 0.731596 13 1 0 -2.120682 0.228166 1.086138 14 1 0 -1.055693 -1.158923 0.978764 15 6 0 -0.063163 0.691077 1.404053 16 1 0 -0.226592 1.755078 1.438872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073494 0.000000 3 H 1.074241 1.824725 0.000000 4 C 2.505331 3.485851 2.764527 0.000000 5 H 3.269618 4.159250 3.629211 1.085689 0.000000 6 H 2.659482 3.726423 2.488620 1.084317 1.752111 7 C 1.315707 2.091499 2.091629 1.507687 2.132659 8 H 2.072298 2.415712 3.041462 2.196172 2.459464 9 C 3.723559 4.299976 3.754332 3.457636 4.417170 10 H 4.300699 4.792308 4.139936 4.348254 5.357643 11 H 3.750076 4.134547 4.058383 3.684416 4.549614 12 C 3.460270 4.350431 3.688895 1.558216 2.167516 13 H 4.419179 5.359344 4.553176 2.167563 2.392860 14 H 3.726292 4.431051 4.207688 2.172265 2.567801 15 C 3.552361 4.389238 3.487781 2.527132 3.441010 16 H 4.023525 4.937675 3.677426 2.949283 3.830391 6 7 8 9 10 6 H 0.000000 7 C 2.142036 0.000000 8 H 3.064702 1.077029 0.000000 9 C 3.723435 3.548200 4.015968 0.000000 10 H 4.428594 4.385733 4.930756 1.073493 0.000000 11 H 4.202970 3.480045 3.665822 1.074265 1.824733 12 C 2.172359 2.527188 2.946901 2.505241 3.485794 13 H 2.567994 3.441043 3.828572 3.270922 4.160367 14 H 3.054969 2.675221 2.692089 2.660010 3.726811 15 C 2.675308 3.130746 3.757465 1.315734 2.091518 16 H 2.695465 3.760612 4.549752 2.072355 2.415774 11 12 13 14 15 11 H 0.000000 12 C 2.764377 0.000000 13 H 3.631255 1.085663 0.000000 14 H 2.489664 1.084324 1.752068 0.000000 15 C 2.091688 1.507710 2.132777 2.142075 0.000000 16 H 3.041543 2.196304 2.458344 3.064393 1.077042 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): 5.0886225 2.5988956 1.9472743 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 221.3045388595 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000143 -0.000004 0.000008 Rot= 1.000000 0.000196 0.000006 0.000008 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=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) = -231.690666197 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=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 9.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 6.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.47D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420960 -0.000058837 -0.000769178 2 1 -0.000031195 -0.000008815 -0.000075134 3 1 -0.000079837 -0.000115204 -0.000116988 4 6 0.000151235 0.000014933 0.000005501 5 1 0.000012647 0.000003386 0.000003317 6 1 0.000012765 -0.000002288 0.000001295 7 6 0.000316087 0.000042627 -0.000151352 8 1 0.000064391 0.000095790 0.000034719 9 6 -0.000503098 0.000044888 0.000745041 10 1 -0.000036479 0.000008275 0.000073966 11 1 -0.000101773 0.000132133 0.000115716 12 6 0.000162566 -0.000014795 0.000002020 13 1 0.000014226 -0.000003963 -0.000001681 14 1 0.000014391 0.000003054 -0.000000562 15 6 0.000345399 -0.000030207 0.000167340 16 1 0.000079634 -0.000110978 -0.000034020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769178 RMS 0.000205567 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 = 0.000000167 at pt 95 Maximum DWI gradient std dev = 0.096033138 at pt 287 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 = 0.30381 NET REACTION COORDINATE UP TO THIS POINT = 11.16653 # 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 1.188449 -0.142271 -1.837615 2 1 0 1.998173 -0.732000 -2.223496 3 1 0 1.339301 0.921303 -1.820709 4 6 0 -1.090289 0.063595 -0.815842 5 1 0 -2.016544 -0.308991 -1.242632 6 1 0 -1.017072 1.118094 -1.057746 7 6 0 0.074812 -0.691863 -1.403086 8 1 0 -0.035424 -1.763076 -1.425714 9 6 0 1.039967 0.185609 1.920382 10 1 0 1.794505 0.805609 2.366037 11 1 0 1.234294 -0.871023 1.913409 12 6 0 -1.146297 -0.107009 0.731540 13 1 0 -2.116220 0.228701 1.085695 14 1 0 -1.050996 -1.158267 0.979797 15 6 0 -0.059577 0.692083 1.405016 16 1 0 -0.214143 1.757943 1.420648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073470 0.000000 3 H 1.074352 1.824763 0.000000 4 C 2.505803 3.486124 2.765561 0.000000 5 H 3.264013 4.154393 3.620704 1.085781 0.000000 6 H 2.657261 3.724718 2.484619 1.084364 1.752056 7 C 1.315695 2.091411 2.091804 1.507659 2.132161 8 H 2.072326 2.415593 3.041674 2.195772 2.464289 9 C 3.775194 4.351079 3.824474 3.469841 4.426234 10 H 4.351605 4.844537 4.213007 4.358551 5.365531 11 H 3.821434 4.209135 4.143319 3.704863 4.565569 12 C 3.471720 4.360108 3.708045 1.557766 2.166907 13 H 4.427663 5.366742 4.568097 2.166942 2.391685 14 H 3.739675 4.442997 4.228589 2.172282 2.567634 15 C 3.573286 4.407771 3.523450 2.527760 3.441207 16 H 4.024221 4.936998 3.690468 2.939444 3.822817 6 7 8 9 10 6 H 0.000000 7 C 2.141826 0.000000 8 H 3.065971 1.077107 0.000000 9 C 3.737671 3.570283 4.018731 0.000000 10 H 4.441273 4.405230 4.931952 1.073469 0.000000 11 H 4.225281 3.517902 3.682076 1.074376 1.824775 12 C 2.172355 2.527804 2.937744 2.505737 3.486081 13 H 2.567779 3.441235 3.821527 3.264977 4.155222 14 H 3.055250 2.676399 2.680236 2.657598 3.724962 15 C 2.676468 3.133498 3.747188 1.315718 2.091428 16 H 2.682637 3.749470 4.531147 2.072380 2.415651 11 12 13 14 15 11 H 0.000000 12 C 2.765455 0.000000 13 H 3.622216 1.085762 0.000000 14 H 2.485295 1.084369 1.752027 0.000000 15 C 2.091857 1.507672 2.132245 2.141849 0.000000 16 H 3.041751 2.195866 2.463467 3.065771 1.077122 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): 5.1248600 2.5602447 1.9329876 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 221.0355043870 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000181 -0.000004 0.000005 Rot= 1.000000 0.000226 0.000006 0.000009 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) = -231.690790325 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.78D-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 9.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.46D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433351 -0.000013253 -0.000628827 2 1 -0.000020652 -0.000002550 -0.000063380 3 1 -0.000093556 -0.000151168 -0.000100467 4 6 0.000114453 -0.000022335 0.000002593 5 1 0.000009839 -0.000006161 0.000003369 6 1 0.000004957 -0.000005477 -0.000003043 7 6 0.000361440 0.000043988 -0.000119529 8 1 0.000079405 0.000133656 0.000034056 9 6 -0.000500104 -0.000002035 0.000598800 10 1 -0.000024905 0.000002003 0.000062683 11 1 -0.000114513 0.000166392 0.000096163 12 6 0.000120919 0.000023128 0.000003016 13 1 0.000010371 0.000005878 -0.000002131 14 1 0.000005721 0.000005568 0.000003397 15 6 0.000385325 -0.000030197 0.000143788 16 1 0.000094651 -0.000147438 -0.000030487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628827 RMS 0.000187966 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 = 0.000000202 at pt 15 Maximum DWI gradient std dev = 0.136737395 at pt 284 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 11.47037 # 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 1.181374 -0.140639 -1.862919 2 1 0 1.991185 -0.729787 -2.249447 3 1 0 1.322423 0.924512 -1.867436 4 6 0 -1.086442 0.062014 -0.815669 5 1 0 -2.012319 -0.313109 -1.241315 6 1 0 -1.015232 1.116089 -1.060262 7 6 0 0.079153 -0.692563 -1.403011 8 1 0 -0.021393 -1.765040 -1.405304 9 6 0 1.031057 0.183734 1.945541 10 1 0 1.785672 0.803277 2.391656 11 1 0 1.213743 -0.875001 1.960136 12 6 0 -1.142250 -0.105390 0.731582 13 1 0 -2.111744 0.232771 1.084910 14 1 0 -1.048956 -1.156283 0.982377 15 6 0 -0.054940 0.693006 1.404866 16 1 0 -0.198054 1.760642 1.400034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074458 1.824796 0.000000 4 C 2.506150 3.486324 2.766360 0.000000 5 H 3.258191 4.149457 3.611680 1.085882 0.000000 6 H 2.654939 3.722897 2.480496 1.084422 1.752019 7 C 1.315685 2.091341 2.091971 1.507637 2.131757 8 H 2.072375 2.415532 3.041890 2.195479 2.469571 9 C 3.825204 4.399352 3.895182 3.481796 4.434529 10 H 4.399723 4.892071 4.285926 4.368689 5.373037 11 H 3.893082 4.283234 4.230882 3.724775 4.579574 12 C 3.483089 4.369762 3.726957 1.557281 2.166216 13 H 4.435511 5.373870 4.581305 2.166241 2.391484 14 H 3.755211 4.457470 4.251420 2.172239 2.565895 15 C 3.591915 4.423231 3.557904 2.528423 3.441784 16 H 4.020517 4.930895 3.699638 2.929831 3.816900 6 7 8 9 10 6 H 0.000000 7 C 2.141583 0.000000 8 H 3.067193 1.077182 0.000000 9 C 3.753857 3.589822 4.016658 0.000000 10 H 4.456305 4.421452 4.927336 1.073449 0.000000 11 H 4.249186 3.554059 3.693768 1.074480 1.824808 12 C 2.172292 2.528455 2.928658 2.506104 3.486294 13 H 2.566000 3.441805 3.816016 3.258879 4.150050 14 H 3.055681 2.679130 2.669736 2.655143 3.723044 15 C 2.679182 3.134000 3.733654 1.315704 2.091355 16 H 2.671383 3.735254 4.509054 2.072422 2.415581 11 12 13 14 15 11 H 0.000000 12 C 2.766289 0.000000 13 H 3.612762 1.085869 0.000000 14 H 2.480915 1.084425 1.751999 0.000000 15 C 2.092015 1.507645 2.131814 2.141596 0.000000 16 H 3.041957 2.195544 2.468988 3.067071 1.077197 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): 5.1606854 2.5245209 1.9198449 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 220.7909963458 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000215 -0.000004 0.000001 Rot= 1.000000 0.000250 0.000006 0.000010 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) = -231.690900119 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=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 9.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 2.45D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440741 0.000017815 -0.000519691 2 1 -0.000013634 0.000003850 -0.000054279 3 1 -0.000103926 -0.000189795 -0.000085100 4 6 0.000084928 -0.000045560 0.000000170 5 1 0.000010650 -0.000010864 0.000005123 6 1 -0.000000111 -0.000011606 -0.000005197 7 6 0.000393015 0.000044609 -0.000101814 8 1 0.000090359 0.000173393 0.000030941 9 6 -0.000494070 -0.000034074 0.000486257 10 1 -0.000017052 -0.000004390 0.000053852 11 1 -0.000123710 0.000201971 0.000078537 12 6 0.000087906 0.000046688 0.000003977 13 1 0.000010726 0.000010883 -0.000003973 14 1 -0.000000066 0.000011311 0.000005282 15 6 0.000410455 -0.000029706 0.000131192 16 1 0.000105271 -0.000184526 -0.000025277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519691 RMS 0.000178385 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 = 0.000000277 at pt 15 Maximum DWI gradient std dev = 0.181563370 at pt 280 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 = 0.30393 NET REACTION COORDINATE UP TO THIS POINT = 11.77430 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173945 -0.138135 -1.887493 2 1 0 1.984934 -0.725810 -2.273748 3 1 0 1.303046 0.928289 -1.914642 4 6 0 -1.083038 0.059530 -0.815580 5 1 0 -2.007915 -0.319997 -1.239769 6 1 0 -1.015347 1.112983 -1.064098 7 6 0 0.084352 -0.693070 -1.401858 8 1 0 -0.004401 -1.766479 -1.382550 9 6 0 1.021881 0.180966 1.969827 10 1 0 1.777759 0.799169 2.415621 11 1 0 1.190754 -0.879609 2.006788 12 6 0 -1.138755 -0.102858 0.731692 13 1 0 -2.107263 0.239678 1.083850 14 1 0 -1.049138 -1.153255 0.986141 15 6 0 -0.049437 0.693748 1.403811 16 1 0 -0.178963 1.762871 1.377653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074554 1.824822 0.000000 4 C 2.506400 3.486469 2.766962 0.000000 5 H 3.252207 4.144471 3.602240 1.085989 0.000000 6 H 2.652598 3.721035 2.476385 1.084484 1.751994 7 C 1.315677 2.091286 2.092120 1.507623 2.131440 8 H 2.072430 2.415508 3.042090 2.195273 2.475230 9 C 3.873482 4.444957 3.965683 3.493412 4.442086 10 H 4.445213 4.935450 4.358119 4.378571 5.380124 11 H 3.964276 4.356302 4.319574 3.744046 4.591816 12 C 3.494274 4.379289 3.745497 1.556768 2.165467 13 H 4.442740 5.380679 4.592967 2.165485 2.392135 14 H 3.772312 4.473833 4.275528 2.172141 2.562859 15 C 3.608514 4.436018 3.591150 2.529083 3.442648 16 H 4.013148 4.920235 3.705683 2.920444 3.812387 6 7 8 9 10 6 H 0.000000 7 C 2.141319 0.000000 8 H 3.068342 1.077245 0.000000 9 C 3.771426 3.607098 4.010514 0.000000 10 H 4.473071 4.434811 4.917798 1.073433 0.000000 11 H 4.274067 3.588564 3.701694 1.074571 1.824832 12 C 2.172179 2.529106 2.919660 2.506368 3.486448 13 H 2.562932 3.442664 3.811800 3.252682 4.144881 14 H 3.056216 2.683116 2.660491 2.652717 3.721118 15 C 2.683154 3.132562 3.717332 1.315691 2.091296 16 H 2.661586 3.718422 4.483916 2.072467 2.415546 11 12 13 14 15 11 H 0.000000 12 C 2.766916 0.000000 13 H 3.602989 1.085980 0.000000 14 H 2.476635 1.084486 1.751981 0.000000 15 C 2.092154 1.507627 2.131478 2.141325 0.000000 16 H 3.042143 2.195316 2.474828 3.068270 1.077258 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): 5.1962978 2.4915064 1.9077186 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 220.5696714669 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000242 -0.000005 -0.000002 Rot= 1.000000 0.000267 0.000006 0.000011 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) = -231.690999626 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=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= 4.28D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 2.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442422 0.000037021 -0.000436720 2 1 -0.000009694 0.000009922 -0.000047259 3 1 -0.000110086 -0.000224792 -0.000070475 4 6 0.000062450 -0.000058615 -0.000001950 5 1 0.000013723 -0.000012228 0.000007758 6 1 -0.000003064 -0.000018941 -0.000005894 7 6 0.000411322 0.000045120 -0.000093834 8 1 0.000096745 0.000209153 0.000025613 9 6 -0.000484683 -0.000053816 0.000401831 10 1 -0.000012451 -0.000010439 0.000046931 11 1 -0.000128539 0.000233363 0.000062460 12 6 0.000063048 0.000059809 0.000005038 13 1 0.000013754 0.000012534 -0.000006489 14 1 -0.000003610 0.000018495 0.000005783 15 6 0.000422474 -0.000029497 0.000125823 16 1 0.000111034 -0.000217088 -0.000018616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484683 RMS 0.000173192 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 = 0.000000327 at pt 21 Maximum DWI gradient std dev = 0.225938791 at pt 138 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 = 0.30402 NET REACTION COORDINATE UP TO THIS POINT = 12.07832 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166224 -0.135095 -1.911382 2 1 0 1.979226 -0.720582 -2.296688 3 1 0 1.281696 0.932121 -1.961941 4 6 0 -1.079969 0.056412 -0.815543 5 1 0 -2.003343 -0.328919 -1.238044 6 1 0 -1.016961 1.109077 -1.068854 7 6 0 0.090224 -0.693310 -1.399905 8 1 0 0.014915 -1.767157 -1.358165 9 6 0 1.012488 0.177639 1.993310 10 1 0 1.770538 0.793795 2.438213 11 1 0 1.165857 -0.884327 2.053080 12 6 0 -1.135678 -0.099682 0.731844 13 1 0 -2.102750 0.248674 1.082576 14 1 0 -1.051020 -1.149471 0.990724 15 6 0 -0.043263 0.694237 1.402096 16 1 0 -0.157533 1.764388 1.354107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074634 1.824837 0.000000 4 C 2.506576 3.486572 2.767410 0.000000 5 H 3.246092 4.139442 3.592455 1.086097 0.000000 6 H 2.650304 3.719188 2.472396 1.084546 1.751973 7 C 1.315671 2.091242 2.092251 1.507618 2.131197 8 H 2.072484 2.415504 3.042266 2.195134 2.481194 9 C 3.920211 4.488370 4.035558 3.504672 4.448987 10 H 4.488542 4.975558 4.429386 4.388172 5.386792 11 H 4.034639 4.428190 4.408322 3.762675 4.602587 12 C 3.505232 4.388639 3.763614 1.556237 2.164682 13 H 4.449411 5.387153 4.603332 2.164695 2.393486 14 H 3.790429 4.491483 4.300328 2.172002 2.558834 15 C 3.623505 4.446704 3.623376 2.529724 3.443705 16 H 4.002972 4.906029 3.709478 2.911263 3.808963 6 7 8 9 10 6 H 0.000000 7 C 2.141039 0.000000 8 H 3.069396 1.077294 0.000000 9 C 3.789866 3.622572 4.001220 0.000000 10 H 4.490999 4.445907 4.904403 1.073419 0.000000 11 H 4.299399 3.621683 3.706838 1.074647 1.824845 12 C 2.172028 2.529740 2.910752 2.506555 3.486558 13 H 2.558884 3.443717 3.808583 3.246412 4.139718 14 H 3.056806 2.688053 2.652364 2.650370 3.719233 15 C 2.688080 3.129588 3.698769 1.315681 2.091249 16 H 2.653072 3.699493 4.456228 2.072511 2.415532 11 12 13 14 15 11 H 0.000000 12 C 2.767381 0.000000 13 H 3.592961 1.086091 0.000000 14 H 2.472539 1.084547 1.751965 0.000000 15 C 2.092276 1.507620 2.131222 2.141042 0.000000 16 H 3.042305 2.195162 2.480924 3.069355 1.077304 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): 5.2321393 2.4607597 1.8963900 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 220.3681941597 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000262 -0.000005 -0.000005 Rot= 1.000000 0.000278 0.000006 0.000011 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) = -231.691091430 A.U. after 10 cycles NFock= 10 Conv=0.22D-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= 4.28D-02 4.73D-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= 1.74D-03 8.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.42D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439807 0.000047133 -0.000373306 2 1 -0.000007841 0.000015058 -0.000041898 3 1 -0.000112307 -0.000253097 -0.000056332 4 6 0.000046132 -0.000064897 -0.000003690 5 1 0.000017488 -0.000011724 0.000010398 6 1 -0.000004581 -0.000025758 -0.000005752 7 6 0.000419510 0.000046159 -0.000092094 8 1 0.000099085 0.000238084 0.000018525 9 6 -0.000473375 -0.000064120 0.000338196 10 1 -0.000010095 -0.000015541 0.000041565 11 1 -0.000129392 0.000258261 0.000047562 12 6 0.000045191 0.000066003 0.000006038 13 1 0.000017676 0.000012274 -0.000008925 14 1 -0.000005579 0.000025298 0.000005507 15 6 0.000425302 -0.000030169 0.000125046 16 1 0.000112592 -0.000242964 -0.000010838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473375 RMS 0.000169880 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 = 0.000000367 at pt 23 Maximum DWI gradient std dev = 0.261101054 at pt 273 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 = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 12.38239 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158248 -0.131789 -1.934702 2 1 0 1.973867 -0.714529 -2.318599 3 1 0 1.258799 0.935607 -2.009114 4 6 0 -1.077124 0.052880 -0.815530 5 1 0 -1.998604 -0.339252 -1.236178 6 1 0 -1.019660 1.104620 -1.074203 7 6 0 0.096612 -0.693237 -1.397404 8 1 0 0.036016 -1.766915 -1.332741 9 6 0 1.002894 0.174026 2.016130 10 1 0 1.763774 0.787581 2.459762 11 1 0 1.139468 -0.888753 2.098898 12 6 0 -1.132887 -0.096083 0.732014 13 1 0 -2.098170 0.259122 1.081137 14 1 0 -1.054131 -1.145165 0.995827 15 6 0 -0.036576 0.694425 1.399939 16 1 0 -0.134317 1.765028 1.329878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073405 0.000000 3 H 1.074701 1.824844 0.000000 4 C 2.506698 3.486643 2.767740 0.000000 5 H 3.239859 4.134367 3.582369 1.086203 0.000000 6 H 2.648103 3.717396 2.468603 1.084606 1.751951 7 C 1.315669 2.091206 2.092368 1.507622 2.131015 8 H 2.072534 2.415512 3.042417 2.195049 2.487413 9 C 3.965693 4.530143 4.104641 3.515601 4.455328 10 H 4.530256 5.013304 4.499752 4.397503 5.393071 11 H 4.104055 4.498984 4.496475 3.780720 4.612177 12 C 3.515956 4.397799 3.781313 1.555697 2.163880 13 H 4.455597 5.393300 4.612648 2.163889 2.395394 14 H 3.809140 4.509949 4.325382 2.171832 2.554089 15 C 3.637315 4.455846 3.654834 2.530341 3.444874 16 H 3.990754 4.889175 3.711816 2.902260 3.806337 6 7 8 9 10 6 H 0.000000 7 C 2.140750 0.000000 8 H 3.070343 1.077329 0.000000 9 C 3.808791 3.636716 3.989616 0.000000 10 H 4.509649 4.455332 4.888116 1.073405 0.000000 11 H 4.324806 3.653751 3.710110 1.074710 1.824850 12 C 2.171850 2.530352 2.901935 2.506685 3.486634 13 H 2.554122 3.444882 3.806097 3.240069 4.134548 14 H 3.057408 2.693696 2.645226 2.648138 3.717419 15 C 2.693714 3.125456 3.678451 1.315676 2.091211 16 H 2.645672 3.678921 4.426418 2.072553 2.415531 11 12 13 14 15 11 H 0.000000 12 C 2.767723 0.000000 13 H 3.582702 1.086199 0.000000 14 H 2.468682 1.084607 1.751946 0.000000 15 C 2.092385 1.507622 2.131031 2.140751 0.000000 16 H 3.042445 2.195067 2.487236 3.070321 1.077336 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): 5.2687190 2.4318037 1.8856315 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 220.1827350016 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000277 -0.000005 -0.000007 Rot= 1.000000 0.000284 0.000006 0.000011 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) = -231.691177041 A.U. after 10 cycles NFock= 10 Conv=0.22D-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= 4.29D-02 4.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 8.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 3.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-12 2.41D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434566 0.000050703 -0.000322980 2 1 -0.000007170 0.000018987 -0.000037796 3 1 -0.000111406 -0.000274554 -0.000042476 4 6 0.000034605 -0.000066858 -0.000004992 5 1 0.000020968 -0.000010332 0.000012562 6 1 -0.000005193 -0.000031198 -0.000005168 7 6 0.000420981 0.000047939 -0.000094324 8 1 0.000098316 0.000260097 0.000010148 9 6 -0.000461457 -0.000067661 0.000288304 10 1 -0.000009047 -0.000019435 0.000037412 11 1 -0.000127186 0.000276928 0.000033471 12 6 0.000032730 0.000067817 0.000006826 13 1 0.000021366 0.000011076 -0.000010880 14 1 -0.000006504 0.000030783 0.000004838 15 6 0.000422567 -0.000031836 0.000127303 16 1 0.000110995 -0.000262455 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461457 RMS 0.000167166 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 = 0.000000399 at pt 23 Maximum DWI gradient std dev = 0.292499471 at pt 270 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 12.68650 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150032 -0.128414 -1.957572 2 1 0 1.968698 -0.707962 -2.339777 3 1 0 1.234663 0.938471 -2.056042 4 6 0 -1.074414 0.049099 -0.815524 5 1 0 -1.993690 -0.350526 -1.234197 6 1 0 -1.023127 1.099797 -1.079904 7 6 0 0.103398 -0.692824 -1.394551 8 1 0 0.058498 -1.765650 -1.306720 9 6 0 0.993102 0.170326 2.038428 10 1 0 1.757276 0.780838 2.480563 11 1 0 1.111883 -0.892602 2.144208 12 6 0 -1.130271 -0.092227 0.732189 13 1 0 -2.093483 0.270542 1.079568 14 1 0 -1.058101 -1.140512 1.001229 15 6 0 -0.029494 0.694284 1.397512 16 1 0 -0.109721 1.764686 1.305317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073392 0.000000 3 H 1.074756 1.824843 0.000000 4 C 2.506780 3.486692 2.767978 0.000000 5 H 3.233511 4.129235 3.572003 1.086304 0.000000 6 H 2.646020 3.715681 2.465053 1.084662 1.751923 7 C 1.315673 2.091178 2.092475 1.507635 2.130882 8 H 2.072582 2.415528 3.042551 2.195012 2.493855 9 C 4.010223 4.570762 4.172899 3.526239 4.461199 10 H 4.570834 5.049447 4.569328 4.406597 5.398998 11 H 4.172533 4.568845 4.583666 3.798250 4.620828 12 C 3.526458 4.406780 3.798616 1.555155 2.163074 13 H 4.461365 5.399140 4.621119 2.163079 2.397748 14 H 3.828146 4.528900 4.350384 2.171643 2.548831 15 C 3.650301 4.463899 3.685750 2.530938 3.446098 16 H 3.977091 4.870372 3.713318 2.893412 3.804287 6 7 8 9 10 6 H 0.000000 7 C 2.140455 0.000000 8 H 3.071179 1.077351 0.000000 9 C 3.827936 3.649925 3.976369 0.000000 10 H 4.528720 4.463575 4.869699 1.073392 0.000000 11 H 4.350036 3.685074 3.712241 1.074763 1.824848 12 C 2.171654 2.530944 2.893210 2.506772 3.486686 13 H 2.548852 3.446103 3.804139 3.233646 4.129351 14 H 3.057993 2.699865 2.638981 2.646037 3.715692 15 C 2.699877 3.120472 3.656759 1.315678 2.091181 16 H 2.639255 3.657057 4.394805 2.072596 2.415541 11 12 13 14 15 11 H 0.000000 12 C 2.767968 0.000000 13 H 3.572217 1.086302 0.000000 14 H 2.465094 1.084662 1.751921 0.000000 15 C 2.092487 1.507635 2.130892 2.140455 0.000000 16 H 3.042570 2.195022 2.493741 3.071168 1.077357 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): 5.3065010 2.4042320 1.8752513 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 220.0099059044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000288 -0.000005 -0.000009 Rot= 1.000000 0.000287 0.000006 0.000011 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) = -231.691257230 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.67D-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= 1.66D-03 8.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.39D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427638 0.000049778 -0.000280358 2 1 -0.000007083 0.000021763 -0.000034553 3 1 -0.000108191 -0.000290324 -0.000028710 4 6 0.000026435 -0.000066022 -0.000005891 5 1 0.000023788 -0.000008548 0.000014130 6 1 -0.000005243 -0.000035141 -0.000004347 7 6 0.000418098 0.000050292 -0.000099202 8 1 0.000095279 0.000276364 0.000000841 9 6 -0.000449355 -0.000066566 0.000246432 10 1 -0.000008674 -0.000022179 0.000034107 11 1 -0.000122761 0.000290634 0.000019831 12 6 0.000024047 0.000066827 0.000007355 13 1 0.000024384 0.000009438 -0.000012265 14 1 -0.000006749 0.000034786 0.000003976 15 6 0.000416517 -0.000034252 0.000131716 16 1 0.000107146 -0.000276847 0.000006940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449355 RMS 0.000164473 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 = 0.000000425 at pt 23 Maximum DWI gradient std dev = 0.319988218 at pt 268 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 = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 12.99063 # OF POINTS ALONG THE PATH = 43 # 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 1.141587 -0.125104 -1.980092 2 1 0 1.963598 -0.701097 -2.360453 3 1 0 1.209505 0.940525 -2.102653 4 6 0 -1.071768 0.045183 -0.815511 5 1 0 -1.988596 -0.362410 -1.232121 6 1 0 -1.027128 1.094736 -1.085788 7 6 0 0.110499 -0.692055 -1.391495 8 1 0 0.082070 -1.763302 -1.280424 9 6 0 0.983108 0.166675 2.060323 10 1 0 1.750899 0.773783 2.500846 11 1 0 1.083303 -0.895685 2.189008 12 6 0 -1.127746 -0.088228 0.732360 13 1 0 -2.088662 0.282595 1.077899 14 1 0 -1.062665 -1.135636 1.006780 15 6 0 -0.022098 0.693798 1.394939 16 1 0 -0.084034 1.763297 1.280675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074802 1.824839 0.000000 4 C 2.506829 3.486722 2.768137 0.000000 5 H 3.227045 4.124037 3.561364 1.086402 0.000000 6 H 2.644072 3.714058 2.461772 1.084714 1.751888 7 C 1.315684 2.091157 2.092577 1.507659 2.130790 8 H 2.072632 2.415552 3.042671 2.195018 2.500498 9 C 4.054036 4.610602 4.240339 3.536622 4.466670 10 H 4.610647 5.084559 4.638224 4.415488 5.404609 11 H 4.240117 4.637928 4.669684 3.815324 4.628722 12 C 3.536754 4.415598 3.815544 1.554617 2.162273 13 H 4.466771 5.404695 4.628897 2.162276 2.400466 14 H 3.847247 4.548115 4.375132 2.171442 2.543207 15 C 3.662731 4.471206 3.716298 2.531520 3.447337 16 H 3.962425 4.850139 3.714446 2.884706 3.802648 6 7 8 9 10 6 H 0.000000 7 C 2.140158 0.000000 8 H 3.071902 1.077364 0.000000 9 C 3.847123 3.662501 3.961978 0.000000 10 H 4.548009 4.471008 4.849721 1.073379 0.000000 11 H 4.374927 3.715887 3.713783 1.074806 1.824842 12 C 2.171449 2.531525 2.884584 2.506824 3.486718 13 H 2.543221 3.447341 3.802559 3.227129 4.124109 14 H 3.058539 2.706437 2.633569 2.644079 3.714062 15 C 2.706445 3.114865 3.633972 1.315687 2.091159 16 H 2.633733 3.634156 4.361619 2.072641 2.415560 11 12 13 14 15 11 H 0.000000 12 C 2.768131 0.000000 13 H 3.561498 1.086401 0.000000 14 H 2.461792 1.084714 1.751886 0.000000 15 C 2.092585 1.507658 2.130795 2.140158 0.000000 16 H 3.042684 2.195024 2.500427 3.071897 1.077368 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): 5.3458679 2.3777364 1.8651045 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 219.8470433373 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\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000298 -0.000006 -0.000010 Rot= 1.000000 0.000288 0.000006 0.000011 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) = -231.691332235 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= 4.30D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 8.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.37D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419211 0.000045810 -0.000241300 2 1 -0.000007248 0.000023564 -0.000031809 3 1 -0.000103229 -0.000301737 -0.000014833 4 6 0.000020420 -0.000063219 -0.000006470 5 1 0.000025901 -0.000006565 0.000015149 6 1 -0.000004923 -0.000037783 -0.000003381 7 6 0.000412083 0.000052862 -0.000106006 8 1 0.000090546 0.000288200 -0.000009176 9 6 -0.000436753 -0.000062322 0.000208291 10 1 -0.000008609 -0.000023957 0.000031304 11 1 -0.000116670 0.000300648 0.000006318 12 6 0.000017804 0.000063877 0.000007646 13 1 0.000026663 0.000007559 -0.000013141 14 1 -0.000006529 0.000037487 0.000003004 15 6 0.000408133 -0.000037015 0.000137787 16 1 0.000101623 -0.000287410 0.000016617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436753 RMS 0.000161525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 21 Maximum DWI gradient std dev = 0.347459266 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 13.29475 # OF POINTS ALONG THE PATH = 44 # 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 1.132917 -0.121952 -2.002340 2 1 0 1.958480 -0.694080 -2.380800 3 1 0 1.183477 0.941649 -2.148901 4 6 0 -1.069137 0.041211 -0.815485 5 1 0 -1.983315 -0.374670 -1.229964 6 1 0 -1.031495 1.089531 -1.091739 7 6 0 0.117855 -0.690925 -1.388345 8 1 0 0.106524 -1.759835 -1.254090 9 6 0 0.972906 0.163168 2.081902 10 1 0 1.744535 0.766564 2.520786 11 1 0 1.053872 -0.897875 2.233298 12 6 0 -1.125252 -0.084168 0.732519 13 1 0 -2.083682 0.295040 1.076150 14 1 0 -1.067630 -1.130624 1.012372 15 6 0 -0.014448 0.692958 1.392315 16 1 0 -0.057463 1.760822 1.256138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 H 1.074841 1.824833 0.000000 4 C 2.506849 3.486737 2.768222 0.000000 5 H 3.220455 4.118761 3.550452 1.086495 0.000000 6 H 2.642265 3.712532 2.458772 1.084761 1.751842 7 C 1.315702 2.091143 2.092675 1.507694 2.130731 8 H 2.072684 2.415585 3.042783 2.195068 2.507328 9 C 4.097308 4.649941 4.306979 3.546782 4.471797 10 H 4.649968 5.119062 4.706529 4.424204 5.409936 11 H 4.306848 4.706352 4.754399 3.831988 4.635994 12 C 3.546859 4.424269 3.832116 1.554087 2.161482 13 H 4.471856 5.409986 4.636096 2.161484 2.403487 14 H 3.866305 4.567442 4.399481 2.171234 2.537325 15 C 3.674807 4.478026 3.746609 2.532098 3.448567 16 H 3.947091 4.828860 3.715544 2.876137 3.801307 6 7 8 9 10 6 H 0.000000 7 C 2.139860 0.000000 8 H 3.072512 1.077368 0.000000 9 C 3.866234 3.674670 3.946822 0.000000 10 H 4.567382 4.477908 4.828608 1.073367 0.000000 11 H 4.399364 3.746366 3.715147 1.074844 1.824835 12 C 2.171239 2.532101 2.876065 2.506846 3.486735 13 H 2.537333 3.448569 3.801255 3.220506 4.118805 14 H 3.059031 2.713328 2.628953 2.642268 3.712533 15 C 2.713333 3.108811 3.610303 1.315704 2.091144 16 H 2.629048 3.610414 4.327027 2.072690 2.415590 11 12 13 14 15 11 H 0.000000 12 C 2.768220 0.000000 13 H 3.550534 1.086494 0.000000 14 H 2.458781 1.084761 1.751841 0.000000 15 C 2.092681 1.507694 2.130734 2.139859 0.000000 16 H 3.042791 2.195071 2.507285 3.072510 1.077371 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): 5.3871291 2.3520908 1.8550842 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 219.6921155899 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000305 -0.000006 -0.000011 Rot= 1.000000 0.000287 0.000006 0.000011 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) = -231.691401877 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= 4.30D-02 4.61D-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= 1.58D-03 8.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 2.35D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409006 0.000039735 -0.000202709 2 1 -0.000007479 0.000024563 -0.000029266 3 1 -0.000096841 -0.000309808 -0.000000651 4 6 0.000015660 -0.000058824 -0.000006816 5 1 0.000027357 -0.000004427 0.000015704 6 1 -0.000004334 -0.000039361 -0.000002300 7 6 0.000403365 0.000055242 -0.000114382 8 1 0.000084436 0.000296598 -0.000019786 9 6 -0.000422951 -0.000055869 0.000170748 10 1 -0.000008642 -0.000024937 0.000028716 11 1 -0.000109193 0.000307860 -0.000007336 12 6 0.000013017 0.000059345 0.000007741 13 1 0.000028253 0.000005493 -0.000013594 14 1 -0.000005966 0.000039120 0.000001947 15 6 0.000397596 -0.000039704 0.000145249 16 1 0.000094729 -0.000295025 0.000026733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422951 RMS 0.000158164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 19 Maximum DWI gradient std dev = 0.372650507 at pt 352 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 13.59888 # OF POINTS ALONG THE PATH = 45 # 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 1.124025 -0.119024 -2.024375 2 1 0 1.953275 -0.687022 -2.400957 3 1 0 1.156697 0.941759 -2.194743 4 6 0 -1.066479 0.037243 -0.815440 5 1 0 -1.977843 -0.387127 -1.227740 6 1 0 -1.036098 1.084250 -1.097669 7 6 0 0.125419 -0.689429 -1.385187 8 1 0 0.131698 -1.755233 -1.227907 9 6 0 0.962492 0.159871 2.103235 10 1 0 1.738101 0.759293 2.540518 11 1 0 1.023701 -0.899087 2.277074 12 6 0 -1.122740 -0.080106 0.732666 13 1 0 -2.078527 0.307697 1.074340 14 1 0 -1.072847 -1.125542 1.017927 15 6 0 -0.006590 0.691762 1.389715 16 1 0 -0.030172 1.757240 1.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073355 0.000000 3 H 1.074874 1.824826 0.000000 4 C 2.506841 3.486738 2.768238 0.000000 5 H 3.213734 4.113400 3.539262 1.086583 0.000000 6 H 2.640603 3.711107 2.456059 1.084805 1.751785 7 C 1.315727 2.091137 2.092771 1.507742 2.130701 8 H 2.072741 2.415630 3.042888 2.195160 2.514334 9 C 4.140175 4.688991 4.372835 3.556745 4.476625 10 H 4.689007 5.153282 4.774309 4.432774 5.415006 11 H 4.372760 4.774208 4.837721 3.848274 4.642745 12 C 3.556788 4.432811 3.848346 1.553566 2.160706 13 H 4.476658 5.415034 4.642803 2.160708 2.406759 14 H 3.885219 4.586773 4.423331 2.171024 2.531264 15 C 3.686689 4.484564 3.776781 2.532680 3.449769 16 H 3.931358 4.806851 3.716887 2.867708 3.800176 6 7 8 9 10 6 H 0.000000 7 C 2.139562 0.000000 8 H 3.073007 1.077365 0.000000 9 C 3.885181 3.686610 3.931203 0.000000 10 H 4.586740 4.484496 4.806704 1.073355 0.000000 11 H 4.423266 3.776642 3.716658 1.074876 1.824827 12 C 2.171027 2.532682 2.867666 2.506839 3.486737 13 H 2.531268 3.449770 3.800147 3.213764 4.113426 14 H 3.059458 2.720477 2.625111 2.640603 3.711107 15 C 2.720480 3.102450 3.585924 1.315728 2.091138 16 H 2.625165 3.585988 4.291166 2.072745 2.415633 11 12 13 14 15 11 H 0.000000 12 C 2.768237 0.000000 13 H 3.539310 1.086583 0.000000 14 H 2.456062 1.084805 1.751785 0.000000 15 C 2.092775 1.507741 2.130702 2.139562 0.000000 16 H 3.042893 2.195162 2.514309 3.073007 1.077366 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): 5.4305471 2.3271229 1.8451090 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 219.5434993732 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000312 -0.000006 -0.000011 Rot= 1.000000 0.000285 0.000006 0.000011 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=4722793. 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) = -231.691465636 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=4698686. 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 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 8.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.33D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396526 0.000032130 -0.000162257 2 1 -0.000007663 0.000024861 -0.000026691 3 1 -0.000089175 -0.000315120 0.000013992 4 6 0.000011521 -0.000052961 -0.000006995 5 1 0.000028192 -0.000002129 0.000015857 6 1 -0.000003524 -0.000040035 -0.000001116 7 6 0.000391928 0.000057039 -0.000124170 8 1 0.000077105 0.000302109 -0.000030917 9 6 -0.000407126 -0.000047772 0.000131496 10 1 -0.000008642 -0.000025221 0.000026111 11 1 -0.000100431 0.000312728 -0.000021328 12 6 0.000008997 0.000053348 0.000007681 13 1 0.000029195 0.000003238 -0.000013686 14 1 -0.000005123 0.000039845 0.000000812 15 6 0.000384682 -0.000041927 0.000153957 16 1 0.000086590 -0.000300133 0.000037255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407126 RMS 0.000154289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 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 17 Maximum DWI gradient std dev = 0.403127574 at pt 262 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 13.90301 # OF POINTS ALONG THE PATH = 46 # 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 1.114913 -0.116374 -2.046251 2 1 0 1.947923 -0.680015 -2.421046 3 1 0 1.129269 0.940799 -2.240143 4 6 0 -1.063759 0.033328 -0.815375 5 1 0 -1.972175 -0.399629 -1.225462 6 1 0 -1.040824 1.078958 -1.103505 7 6 0 0.133152 -0.687572 -1.382099 8 1 0 0.157449 -1.749495 -1.202043 9 6 0 0.951863 0.156841 2.124381 10 1 0 1.731524 0.752062 2.560166 11 1 0 0.992886 -0.899256 2.320325 12 6 0 -1.120168 -0.076093 0.732798 13 1 0 -2.073184 0.320410 1.072486 14 1 0 -1.078189 -1.120451 1.023381 15 6 0 0.001436 0.690212 1.387206 16 1 0 -0.002304 1.752546 1.207969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074902 1.824818 0.000000 4 C 2.506807 3.486727 2.768183 0.000000 5 H 3.206875 4.107945 3.527787 1.086666 0.000000 6 H 2.639088 3.709785 2.453637 1.084844 1.751716 7 C 1.315759 2.091139 2.092864 1.507802 2.130692 8 H 2.072803 2.415689 3.042987 2.195295 2.521505 9 C 4.182750 4.727935 4.437920 3.566532 4.481195 10 H 4.727944 5.187499 4.841621 4.441223 5.419848 11 H 4.437879 4.841566 4.919580 3.864209 4.649066 12 C 3.566556 4.441242 3.864248 1.553059 2.159947 13 H 4.481213 5.419864 4.649097 2.159948 2.410233 14 H 3.903909 4.606019 4.446596 2.170815 2.525092 15 C 3.698519 4.491005 3.806897 2.533279 3.450931 16 H 3.915480 4.784401 3.718718 2.859426 3.799189 6 7 8 9 10 6 H 0.000000 7 C 2.139266 0.000000 8 H 3.073388 1.077354 0.000000 9 C 3.903889 3.698476 3.915393 0.000000 10 H 4.606002 4.490968 4.784320 1.073344 0.000000 11 H 4.446562 3.806822 3.718593 1.074903 1.824819 12 C 2.170817 2.533279 2.859403 2.506806 3.486727 13 H 2.525095 3.450932 3.799173 3.206891 4.107959 14 H 3.059811 2.727831 2.622024 2.639088 3.709785 15 C 2.727833 3.095915 3.561000 1.315760 2.091140 16 H 2.622052 3.561036 4.254171 2.072805 2.415691 11 12 13 14 15 11 H 0.000000 12 C 2.768183 0.000000 13 H 3.527814 1.086666 0.000000 14 H 2.453638 1.084844 1.751716 0.000000 15 C 2.092866 1.507802 2.130693 2.139266 0.000000 16 H 3.042991 2.195296 2.521491 3.073388 1.077355 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): 5.4763666 2.3026864 1.8351096 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 219.3997478326 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= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000318 -0.000006 -0.000012 Rot= 1.000000 0.000282 0.000006 0.000011 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) = -231.691522702 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= 4.31D-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= 1.50D-03 8.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.31D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381206 0.000023359 -0.000118162 2 1 -0.000007708 0.000024490 -0.000023897 3 1 -0.000080290 -0.000317852 0.000029174 4 6 0.000007555 -0.000045646 -0.000007056 5 1 0.000028389 0.000000331 0.000015631 6 1 -0.000002525 -0.000039861 0.000000162 7 6 0.000377557 0.000057904 -0.000135276 8 1 0.000068628 0.000304880 -0.000042484 9 6 -0.000388463 -0.000038376 0.000088793 10 1 -0.000008504 -0.000024834 0.000023306 11 1 -0.000090400 0.000315322 -0.000035757 12 6 0.000005264 0.000045894 0.000007492 13 1 0.000029475 0.000000792 -0.000013444 14 1 -0.000004041 0.000039723 -0.000000396 15 6 0.000369018 -0.000043343 0.000163800 16 1 0.000077250 -0.000302783 0.000048115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388463 RMS 0.000149857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 15 Maximum DWI gradient std dev = 0.440843843 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 14.20714 # OF POINTS ALONG THE PATH = 47 # 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 1.105585 -0.114052 -2.068021 2 1 0 1.942360 -0.673156 -2.441191 3 1 0 1.101295 0.938725 -2.285065 4 6 0 -1.060937 0.029520 -0.815285 5 1 0 -1.966311 -0.412021 -1.223148 6 1 0 -1.045554 1.073721 -1.109172 7 6 0 0.141014 -0.685360 -1.379159 8 1 0 0.183635 -1.742637 -1.176670 9 6 0 0.941014 0.154128 2.145398 10 1 0 1.724729 0.744967 2.579849 11 1 0 0.961528 -0.898337 2.363034 12 6 0 -1.117493 -0.072180 0.732914 13 1 0 -2.067644 0.333022 1.070608 14 1 0 -1.083527 -1.115415 1.028667 15 6 0 0.009587 0.688312 1.384863 16 1 0 0.025991 1.746750 1.184627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074926 1.824809 0.000000 4 C 2.506747 3.486706 2.768060 0.000000 5 H 3.199866 4.102382 3.516019 1.086744 0.000000 6 H 2.637726 3.708570 2.451511 1.084879 1.751632 7 C 1.315797 2.091150 2.092954 1.507877 2.130698 8 H 2.072870 2.415764 3.043081 2.195473 2.528828 9 C 4.225152 4.766959 4.502254 3.576169 4.485551 10 H 4.766964 5.222000 4.908523 4.449577 5.424498 11 H 4.502233 4.908495 4.999916 3.879819 4.655045 12 C 3.576181 4.449587 3.879839 1.552567 2.159204 13 H 4.485560 5.424506 4.655061 2.159205 2.413850 14 H 3.922297 4.625095 4.469201 2.170609 2.518876 15 C 3.710446 4.497544 3.837044 2.533906 3.452047 16 H 3.899721 4.761825 3.721283 2.851305 3.798281 6 7 8 9 10 6 H 0.000000 7 C 2.138973 0.000000 8 H 3.073652 1.077336 0.000000 9 C 3.922287 3.710424 3.899677 0.000000 10 H 4.625087 4.497525 4.761783 1.073334 0.000000 11 H 4.469184 3.837005 3.721218 1.074927 1.824810 12 C 2.170610 2.533907 2.851293 2.506747 3.486706 13 H 2.518878 3.452047 3.798273 3.199875 4.102389 14 H 3.060084 2.735337 2.619660 2.637726 3.708569 15 C 2.735338 3.089347 3.535711 1.315797 2.091151 16 H 2.619674 3.535730 4.216206 2.072871 2.415766 11 12 13 14 15 11 H 0.000000 12 C 2.768059 0.000000 13 H 3.516033 1.086744 0.000000 14 H 2.451512 1.084879 1.751632 0.000000 15 C 2.092956 1.507877 2.130698 2.138973 0.000000 16 H 3.043083 2.195473 2.528820 3.073652 1.077337 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): 5.5248439 2.2786384 1.8250184 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 219.2593826407 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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5_alix.chk" B after Tr= -0.000324 -0.000006 -0.000012 Rot= 1.000000 0.000278 0.000005 0.000011 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) = -231.691572030 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=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= 4.31D-02 4.49D-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= 1.46D-03 8.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 2.29D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362492 0.000013702 -0.000069017 2 1 -0.000007516 0.000023420 -0.000020723 3 1 -0.000070221 -0.000317807 0.000044863 4 6 0.000003421 -0.000036907 -0.000007031 5 1 0.000027868 0.000002914 0.000015013 6 1 -0.000001377 -0.000038802 0.000001506 7 6 0.000359992 0.000057559 -0.000147546 8 1 0.000059073 0.000304691 -0.000054321 9 6 -0.000366221 -0.000027943 0.000041282 10 1 -0.000008125 -0.000023743 0.000020144 11 1 -0.000079100 0.000315364 -0.000050602 12 6 0.000001456 0.000037004 0.000007192 13 1 0.000029013 -0.000001806 -0.000012865 14 1 -0.000002765 0.000038717 -0.000001655 15 6 0.000350241 -0.000043684 0.000174598 16 1 0.000066753 -0.000302679 0.000059162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366221 RMS 0.000144893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000463 at pt 17 Maximum DWI gradient std dev = 0.491068759 at pt 343 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 14.51127 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001480 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.564888 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00845 0.22895 3 -0.02152 0.53260 4 -0.03184 0.83579 5 -0.04008 1.13825 6 -0.04722 1.44052 7 -0.05406 1.74348 8 -0.06097 2.04703 9 -0.06792 2.35087 10 -0.07472 2.65481 11 -0.08118 2.95879 12 -0.08708 3.26274 13 -0.09228 3.56657 14 -0.09672 3.87019 15 -0.10044 4.17362 16 -0.10362 4.47718 17 -0.10639 4.78104 18 -0.10884 5.08507 19 -0.11102 5.38916 20 -0.11295 5.69327 21 -0.11466 5.99738 22 -0.11618 6.30149 23 -0.11753 6.60559 24 -0.11871 6.90970 25 -0.11977 7.21380 26 -0.12070 7.51791 27 -0.12152 7.82203 28 -0.12225 8.12617 29 -0.12289 8.43031 30 -0.12345 8.73446 31 -0.12394 9.03860 32 -0.12436 9.34273 33 -0.12471 9.64684 34 -0.12501 9.95091 35 -0.12526 10.25493 36 -0.12546 10.55886 37 -0.12563 10.86272 38 -0.12578 11.16653 39 -0.12590 11.47037 40 -0.12601 11.77430 41 -0.12611 12.07832 42 -0.12620 12.38239 43 -0.12629 12.68650 44 -0.12637 12.99063 45 -0.12645 13.29475 46 -0.12651 13.59888 47 -0.12658 13.90301 48 -0.12664 14.20714 49 -0.12669 14.51127 -------------------------------------------------------------------------- Total number of points: 48 Total number of gradient calculations: 50 Total number of Hessian calculations: 49 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 1.105585 -0.114052 -2.068021 2 1 0 1.942360 -0.673156 -2.441191 3 1 0 1.101295 0.938725 -2.285065 4 6 0 -1.060937 0.029520 -0.815285 5 1 0 -1.966311 -0.412021 -1.223148 6 1 0 -1.045554 1.073721 -1.109172 7 6 0 0.141014 -0.685360 -1.379159 8 1 0 0.183635 -1.742637 -1.176670 9 6 0 0.941014 0.154128 2.145398 10 1 0 1.724729 0.744967 2.579849 11 1 0 0.961528 -0.898337 2.363034 12 6 0 -1.117493 -0.072180 0.732914 13 1 0 -2.067644 0.333022 1.070608 14 1 0 -1.083527 -1.115415 1.028667 15 6 0 0.009587 0.688312 1.384863 16 1 0 0.025991 1.746750 1.184627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074926 1.824809 0.000000 4 C 2.506747 3.486706 2.768060 0.000000 5 H 3.199866 4.102382 3.516019 1.086744 0.000000 6 H 2.637726 3.708570 2.451511 1.084879 1.751632 7 C 1.315797 2.091150 2.092954 1.507877 2.130698 8 H 2.072870 2.415764 3.043081 2.195473 2.528828 9 C 4.225152 4.766959 4.502254 3.576169 4.485551 10 H 4.766964 5.222000 4.908523 4.449577 5.424498 11 H 4.502233 4.908495 4.999916 3.879819 4.655045 12 C 3.576181 4.449587 3.879839 1.552567 2.159204 13 H 4.485560 5.424506 4.655061 2.159205 2.413850 14 H 3.922297 4.625095 4.469201 2.170609 2.518876 15 C 3.710446 4.497544 3.837044 2.533906 3.452047 16 H 3.899721 4.761825 3.721283 2.851305 3.798281 6 7 8 9 10 6 H 0.000000 7 C 2.138973 0.000000 8 H 3.073652 1.077336 0.000000 9 C 3.922287 3.710424 3.899677 0.000000 10 H 4.625087 4.497525 4.761783 1.073334 0.000000 11 H 4.469184 3.837005 3.721218 1.074927 1.824810 12 C 2.170610 2.533907 2.851293 2.506747 3.486706 13 H 2.518878 3.452047 3.798273 3.199875 4.102389 14 H 3.060084 2.735337 2.619660 2.637726 3.708569 15 C 2.735338 3.089347 3.535711 1.315797 2.091151 16 H 2.619674 3.535730 4.216206 2.072871 2.415766 11 12 13 14 15 11 H 0.000000 12 C 2.768059 0.000000 13 H 3.516033 1.086744 0.000000 14 H 2.451512 1.084879 1.751632 0.000000 15 C 2.092956 1.507877 2.130698 2.138973 0.000000 16 H 3.043083 2.195473 2.528820 3.073652 1.077337 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): 5.5248439 2.2786384 1.8250184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16930 -11.16857 -11.16836 -11.15419 Alpha occ. eigenvalues -- -11.15419 -1.09878 -1.04753 -0.97661 -0.86531 Alpha occ. eigenvalues -- -0.75720 -0.75502 -0.64819 -0.63605 -0.60053 Alpha occ. eigenvalues -- -0.59492 -0.55604 -0.51967 -0.50209 -0.47239 Alpha occ. eigenvalues -- -0.46665 -0.36020 -0.35700 Alpha virt. eigenvalues -- 0.19210 0.19389 0.28432 0.28998 0.30609 Alpha virt. eigenvalues -- 0.32745 0.33151 0.35834 0.36364 0.37604 Alpha virt. eigenvalues -- 0.38452 0.38608 0.43676 0.50332 0.52772 Alpha virt. eigenvalues -- 0.59487 0.61903 0.84942 0.89734 0.93259 Alpha virt. eigenvalues -- 0.94310 0.95052 1.01884 1.02738 1.05446 Alpha virt. eigenvalues -- 1.08893 1.09176 1.11811 1.12265 1.14751 Alpha virt. eigenvalues -- 1.19776 1.22817 1.28153 1.30645 1.34603 Alpha virt. eigenvalues -- 1.34961 1.37091 1.40110 1.40356 1.44202 Alpha virt. eigenvalues -- 1.46271 1.48957 1.62501 1.63003 1.66678 Alpha virt. eigenvalues -- 1.71612 1.77886 1.97616 2.18177 2.27756 Alpha virt. eigenvalues -- 2.48284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185799 0.396277 0.399827 -0.078640 0.000930 0.001882 2 H 0.396277 0.467717 -0.021810 0.002620 -0.000063 0.000054 3 H 0.399827 -0.021810 0.471487 -0.002005 0.000066 0.002349 4 C -0.078640 0.002620 -0.002005 5.459664 0.387633 0.391173 5 H 0.000930 -0.000063 0.000066 0.387633 0.504510 -0.023304 6 H 0.001882 0.000054 0.002349 0.391173 -0.023304 0.500270 7 C 0.548272 -0.051180 -0.054755 0.268926 -0.048437 -0.049925 8 H -0.040445 -0.002171 0.002329 -0.041345 -0.000453 0.002263 9 C -0.000007 0.000009 0.000002 0.000739 -0.000048 0.000119 10 H 0.000009 0.000000 0.000000 -0.000071 0.000001 0.000000 11 H 0.000002 0.000000 0.000000 -0.000007 0.000000 0.000006 12 C 0.000739 -0.000071 -0.000007 0.246575 -0.044713 -0.041279 13 H -0.000048 0.000001 0.000000 -0.044713 -0.001544 -0.000976 14 H 0.000119 0.000000 0.000006 -0.041279 -0.000976 0.002893 15 C 0.000823 0.000008 0.000062 -0.091757 0.003913 -0.001512 16 H 0.000024 0.000000 0.000033 -0.000204 -0.000032 0.001930 7 8 9 10 11 12 1 C 0.548272 -0.040445 -0.000007 0.000009 0.000002 0.000739 2 H -0.051180 -0.002171 0.000009 0.000000 0.000000 -0.000071 3 H -0.054755 0.002329 0.000002 0.000000 0.000000 -0.000007 4 C 0.268926 -0.041345 0.000739 -0.000071 -0.000007 0.246575 5 H -0.048437 -0.000453 -0.000048 0.000001 0.000000 -0.044713 6 H -0.049925 0.002263 0.000119 0.000000 0.000006 -0.041279 7 C 5.267981 0.398286 0.000823 0.000008 0.000062 -0.091757 8 H 0.398286 0.462466 0.000024 0.000000 0.000033 -0.000204 9 C 0.000823 0.000024 5.185799 0.396277 0.399827 -0.078640 10 H 0.000008 0.000000 0.396277 0.467717 -0.021810 0.002620 11 H 0.000062 0.000033 0.399827 -0.021810 0.471487 -0.002005 12 C -0.091757 -0.000204 -0.078640 0.002620 -0.002005 5.459664 13 H 0.003913 -0.000032 0.000930 -0.000063 0.000066 0.387633 14 H -0.001512 0.001930 0.001882 0.000054 0.002349 0.391173 15 C 0.001038 0.000143 0.548272 -0.051180 -0.054755 0.268926 16 H 0.000143 0.000012 -0.040445 -0.002171 0.002329 -0.041345 13 14 15 16 1 C -0.000048 0.000119 0.000823 0.000024 2 H 0.000001 0.000000 0.000008 0.000000 3 H 0.000000 0.000006 0.000062 0.000033 4 C -0.044713 -0.041279 -0.091757 -0.000204 5 H -0.001544 -0.000976 0.003913 -0.000032 6 H -0.000976 0.002893 -0.001512 0.001930 7 C 0.003913 -0.001512 0.001038 0.000143 8 H -0.000032 0.001930 0.000143 0.000012 9 C 0.000930 0.001882 0.548272 -0.040445 10 H -0.000063 0.000054 -0.051180 -0.002171 11 H 0.000066 0.002349 -0.054755 0.002329 12 C 0.387633 0.391173 0.268926 -0.041345 13 H 0.504510 -0.023304 -0.048437 -0.000453 14 H -0.023304 0.500271 -0.049925 0.002263 15 C -0.048437 -0.049925 5.267982 0.398286 16 H -0.000453 0.002263 0.398286 0.462465 Mulliken charges: 1 1 C -0.415565 2 H 0.208608 3 H 0.202416 4 C -0.457310 5 H 0.222517 6 H 0.214056 7 C -0.191886 8 H 0.217164 9 C -0.415565 10 H 0.208608 11 H 0.202416 12 C -0.457310 13 H 0.222516 14 H 0.214056 15 C -0.191886 16 H 0.217164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004541 4 C -0.020737 7 C 0.025279 9 C -0.004540 12 C -0.020738 15 C 0.025278 APT charges: 1 1 C -0.902787 2 H 0.595991 3 H 0.394182 4 C -0.914507 5 H 0.501486 6 H 0.382033 7 C -0.480408 8 H 0.424011 9 C -0.902786 10 H 0.595992 11 H 0.394178 12 C -0.914510 13 H 0.501487 14 H 0.382033 15 C -0.480411 16 H 0.424016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087386 4 C -0.030988 7 C -0.056397 9 C 0.087384 12 C -0.030990 15 C -0.056395 Electronic spatial extent (au): = 723.1906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3619 Y= -0.0071 Z= -0.0137 Tot= 0.3622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1907 YY= -36.4316 ZZ= -41.8388 XY= 0.0026 XZ= 0.1573 YZ= -0.9786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6297 YY= 2.3888 ZZ= -3.0184 XY= 0.0026 XZ= 0.1573 YZ= -0.9786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5506 YYY= 0.0684 ZZZ= 0.8662 XYY= 1.1604 XXY= -0.1264 XXZ= -0.6354 XZZ= 7.6139 YZZ= 0.2193 YYZ= 0.0801 XYZ= 0.9111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.5529 YYYY= -107.8325 ZZZZ= -668.4236 XXXY= -0.4466 XXXZ= 5.7359 YYYX= 0.0660 YYYZ= -42.5846 ZZZX= 11.3273 ZZZY= -54.8504 XXYY= -62.3388 XXZZ= -132.7323 YYZZ= -118.4022 XXYZ= -8.6024 YYXZ= 2.6236 ZZXY= 1.1538 N-N= 2.192593826407D+02 E-N=-9.767809648278D+02 KE= 2.312757292501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.618 0.376 48.485 0.628 -7.786 40.076 This type of calculation cannot be archived. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:19:27 2013.