Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5572. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_ 100steps_Boat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) rhf/3-21g scrf geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2201,71=2,72=1,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2205,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------------- IRC_100steps_Boat ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07017 1.20614 0.17816 C -1.38955 -0.0004 -0.41415 C -1.06959 -1.20643 0.17867 C 1.07014 -1.20616 0.17813 C 1.38958 0.00035 -0.41399 C 1.06956 1.20653 0.17867 H -1.27628 2.1236 -0.34061 H -1.56584 -0.00067 -1.47597 H 1.56629 0.00064 -1.47575 H 1.09562 1.28063 1.25006 H 1.27556 2.12426 -0.33965 H -1.09665 1.28067 1.2495 H -1.09569 -1.2804 1.25008 H -1.276 -2.12427 -0.33933 H 1.27651 -2.12347 -0.34081 H 1.0967 -1.28107 1.24945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070170 1.206139 0.178162 2 6 0 -1.389551 -0.000403 -0.414146 3 6 0 -1.069595 -1.206433 0.178669 4 6 0 1.070141 -1.206161 0.178135 5 6 0 1.389579 0.000349 -0.413988 6 6 0 1.069559 1.206526 0.178673 7 1 0 -1.276284 2.123595 -0.340607 8 1 0 -1.565843 -0.000665 -1.475968 9 1 0 1.566291 0.000639 -1.475754 10 1 0 1.095615 1.280628 1.250059 11 1 0 1.275564 2.124258 -0.339650 12 1 0 -1.096651 1.280670 1.249501 13 1 0 -1.095688 -1.280404 1.250081 14 1 0 -1.275998 -2.124275 -0.339328 15 1 0 1.276511 -2.123474 -0.340812 16 1 0 1.096703 -1.281072 1.249452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381512 0.000000 3 C 2.412572 1.381416 0.000000 4 C 3.224922 2.802630 2.139736 0.000000 5 C 2.802666 2.779130 2.802695 1.381418 0.000000 6 C 2.139729 2.802736 3.224647 2.412687 1.381493 7 H 1.073932 2.128287 3.376604 4.106347 3.408869 8 H 2.106707 1.076357 2.106647 3.337318 3.140434 9 H 3.337603 3.140703 3.337968 2.106627 1.076371 10 H 2.417672 3.253716 3.467201 2.708097 2.120043 11 H 2.571680 3.409189 4.106328 3.376683 2.128266 12 H 1.074255 2.120061 2.707969 3.468017 3.253884 13 H 2.707869 2.120002 1.074280 2.417726 3.253614 14 H 3.376658 2.128221 1.073945 2.571978 3.409531 15 H 4.106406 3.408914 2.571971 1.073945 2.128089 16 H 3.468317 3.254095 2.417642 1.074262 2.120106 6 7 8 9 10 6 C 0.000000 7 H 2.571701 0.000000 8 H 3.337737 2.425978 0.000000 9 H 2.106664 3.725015 3.132135 0.000000 10 H 1.074262 2.977704 4.019489 3.047944 0.000000 11 H 1.073932 2.551849 3.725602 2.425904 1.808665 12 H 2.417568 1.808656 3.047973 4.019547 2.192266 13 H 3.467135 3.761663 3.047970 4.019625 3.370562 14 H 4.106604 4.247870 2.426042 3.726302 4.443429 15 H 3.376624 4.955236 3.724765 2.425679 3.761848 16 H 2.708403 4.444223 4.019516 3.047958 2.561700 11 12 13 14 15 11 H 0.000000 12 H 2.977322 0.000000 13 H 4.443175 2.561073 0.000000 14 H 4.955855 3.761674 1.808550 0.000000 15 H 4.247732 4.444006 2.978093 2.552510 0.000000 16 H 3.762115 3.372436 2.192392 2.977402 1.808567 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): 4.5351186 3.7595550 2.3807045 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 228.8431723238 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.070170 1.206139 0.178162 2 C 2 1.9255 1.100 -1.389551 -0.000403 -0.414146 3 C 3 1.9255 1.100 -1.069595 -1.206433 0.178669 4 C 4 1.9255 1.100 1.070141 -1.206161 0.178135 5 C 5 1.9255 1.100 1.389579 0.000349 -0.413988 6 C 6 1.9255 1.100 1.069559 1.206526 0.178673 7 H 7 1.4430 1.100 -1.276284 2.123595 -0.340607 8 H 8 1.4430 1.100 -1.565843 -0.000665 -1.475968 9 H 9 1.4430 1.100 1.566291 0.000639 -1.475754 10 H 10 1.4430 1.100 1.095615 1.280628 1.250059 11 H 11 1.4430 1.100 1.275564 2.124258 -0.339650 12 H 12 1.4430 1.100 -1.096651 1.280670 1.249501 13 H 13 1.4430 1.100 -1.095688 -1.280404 1.250081 14 H 14 1.4430 1.100 -1.275998 -2.124275 -0.339328 15 H 15 1.4430 1.100 1.276511 -2.123474 -0.340812 16 H 16 1.4430 1.100 1.096703 -1.281072 1.249452 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-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=8478767. 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. Inv3: Mode=1 IEnd= 4523952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 886 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 268. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 616 105. Error on total polarization charges = 0.00535 SCF Done: E(RHF) = -231.605821405 A.U. after 11 cycles NFock= 11 Conv=0.34D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8639054. 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 9.09D-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= 2.84D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 8.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-12 5.31D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-14 3.18D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16973 -11.16917 -11.16883 -11.16855 -11.15263 Alpha occ. eigenvalues -- -11.15172 -1.09343 -1.04054 -0.94501 -0.87927 Alpha occ. eigenvalues -- -0.77599 -0.72548 -0.66494 -0.62778 -0.61175 Alpha occ. eigenvalues -- -0.56345 -0.54041 -0.52372 -0.50421 -0.48674 Alpha occ. eigenvalues -- -0.47664 -0.31411 -0.29591 Alpha virt. eigenvalues -- 0.14336 0.16925 0.26642 0.29049 0.30934 Alpha virt. eigenvalues -- 0.31964 0.34080 0.35998 0.37766 0.38720 Alpha virt. eigenvalues -- 0.39197 0.42824 0.43206 0.48167 0.53560 Alpha virt. eigenvalues -- 0.59309 0.63225 0.84103 0.87092 0.96657 Alpha virt. eigenvalues -- 0.96735 0.98305 1.00428 1.00907 1.06717 Alpha virt. eigenvalues -- 1.08039 1.09359 1.12867 1.16020 1.18506 Alpha virt. eigenvalues -- 1.25453 1.25756 1.31700 1.32629 1.32671 Alpha virt. eigenvalues -- 1.36955 1.37300 1.37422 1.40866 1.41458 Alpha virt. eigenvalues -- 1.43963 1.46634 1.47512 1.61149 1.78508 Alpha virt. eigenvalues -- 1.84698 1.86630 1.97201 2.11013 2.63396 Alpha virt. eigenvalues -- 2.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353445 0.433630 -0.106113 -0.020103 -0.032935 0.081937 2 C 0.433630 5.319582 0.433641 -0.032940 -0.086517 -0.032930 3 C -0.106113 0.433641 5.353381 0.081927 -0.032939 -0.020103 4 C -0.020103 -0.032940 0.081927 5.353401 0.433640 -0.106077 5 C -0.032935 -0.086517 -0.032939 0.433640 5.319592 0.433617 6 C 0.081937 -0.032930 -0.020103 -0.106077 0.433617 5.353417 7 H 0.391964 -0.044530 0.003206 0.000118 0.000403 -0.009307 8 H -0.043039 0.407153 -0.043045 0.000454 -0.000289 0.000456 9 H 0.000454 -0.000290 0.000455 -0.043049 0.407162 -0.043048 10 H -0.015636 -0.000053 0.000305 0.001008 -0.054045 0.394927 11 H -0.009311 0.000404 0.000118 0.003205 -0.044530 0.391962 12 H 0.394926 -0.054038 0.001003 0.000304 -0.000052 -0.015633 13 H 0.001002 -0.054047 0.394929 -0.015635 -0.000052 0.000306 14 H 0.003207 -0.044532 0.391968 -0.009304 0.000403 0.000118 15 H 0.000118 0.000404 -0.009299 0.391970 -0.044555 0.003207 16 H 0.000304 -0.000053 -0.015632 0.394927 -0.054024 0.001003 7 8 9 10 11 12 1 C 0.391964 -0.043039 0.000454 -0.015636 -0.009311 0.394926 2 C -0.044530 0.407153 -0.000290 -0.000053 0.000404 -0.054038 3 C 0.003206 -0.043045 0.000455 0.000305 0.000118 0.001003 4 C 0.000118 0.000454 -0.043049 0.001008 0.003205 0.000304 5 C 0.000403 -0.000289 0.407162 -0.054045 -0.044530 -0.000052 6 C -0.009307 0.000456 -0.043048 0.394927 0.391962 -0.015633 7 H 0.461430 -0.002278 -0.000007 0.000209 -0.000056 -0.022683 8 H -0.002278 0.464058 0.000050 -0.000006 -0.000007 0.002302 9 H -0.000007 0.000050 0.464070 0.002303 -0.002279 -0.000006 10 H 0.000209 -0.000006 0.002303 0.466137 -0.022681 -0.001617 11 H -0.000056 -0.000007 -0.002279 -0.022681 0.461428 0.000208 12 H -0.022683 0.002302 -0.000006 -0.001617 0.000208 0.466122 13 H -0.000027 0.002303 -0.000006 -0.000062 -0.000004 0.001664 14 H -0.000056 -0.002280 -0.000007 -0.000004 -0.000001 -0.000027 15 H -0.000001 -0.000007 -0.002283 -0.000027 -0.000056 -0.000004 16 H -0.000004 -0.000006 0.002302 0.001662 -0.000027 -0.000062 13 14 15 16 1 C 0.001002 0.003207 0.000118 0.000304 2 C -0.054047 -0.044532 0.000404 -0.000053 3 C 0.394929 0.391968 -0.009299 -0.015632 4 C -0.015635 -0.009304 0.391970 0.394927 5 C -0.000052 0.000403 -0.044555 -0.054024 6 C 0.000306 0.000118 0.003207 0.001003 7 H -0.000027 -0.000056 -0.000001 -0.000004 8 H 0.002303 -0.002280 -0.000007 -0.000006 9 H -0.000006 -0.000007 -0.002283 0.002302 10 H -0.000062 -0.000004 -0.000027 0.001662 11 H -0.000004 -0.000001 -0.000056 -0.000027 12 H 0.001664 -0.000027 -0.000004 -0.000062 13 H 0.466174 -0.022696 0.000209 -0.001617 14 H -0.022696 0.461462 -0.000055 0.000208 15 H 0.000209 -0.000055 0.461492 -0.022694 16 H -0.001617 0.000208 -0.022694 0.466128 Mulliken charges: 1 1 C -0.433849 2 C -0.244885 3 C -0.433802 4 C -0.433845 5 C -0.244879 6 C -0.433852 7 H 0.221618 8 H 0.214183 9 H 0.214180 10 H 0.227581 11 H 0.221626 12 H 0.227593 13 H 0.227560 14 H 0.221600 15 H 0.221583 16 H 0.227587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015363 2 C -0.030702 3 C 0.015358 4 C 0.015325 5 C -0.030699 6 C 0.015355 APT charges: 1 1 C -0.995846 2 C -0.366143 3 C -0.996014 4 C -0.996118 5 C -0.366231 6 C -0.995845 7 H 0.535571 8 H 0.447423 9 H 0.447539 10 H 0.419622 11 H 0.535611 12 H 0.419684 13 H 0.419627 14 H 0.535736 15 H 0.535547 16 H 0.419839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040592 2 C 0.081279 3 C -0.040651 4 C -0.040732 5 C 0.081308 6 C -0.040612 Electronic spatial extent (au): = 587.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.3035 Tot= 0.3035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2325 YY= -35.2487 ZZ= -35.9093 XY= -0.0012 XZ= -0.0007 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4356 YY= 3.5481 ZZ= 2.8875 XY= -0.0012 XZ= -0.0007 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0028 ZZZ= 1.8111 XYY= -0.0014 XXY= -0.0032 XXZ= -1.9977 XZZ= 0.0008 YZZ= 0.0003 YYZ= -1.2286 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.7617 YYYY= -304.6185 ZZZZ= -88.1301 XXXY= -0.0081 XXXZ= -0.0054 YYYX= 0.0051 YYYZ= -0.0055 ZZZX= -0.0004 ZZZY= -0.0009 XXYY= -115.9367 XXZZ= -75.7563 YYZZ= -67.6005 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= -0.0051 N-N= 2.288431723238D+02 E-N=-9.961088117252D+02 KE= 2.312232908802D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.586 -0.004 74.124 0.000 -0.001 47.375 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000136608 0.000750598 0.000541074 2 6 0.000081953 0.000071665 -0.000528499 3 6 -0.000184503 -0.000836982 0.000593901 4 6 0.000170515 -0.000841866 0.000574515 5 6 -0.000052953 0.000071747 -0.000556274 6 6 0.000146645 0.000747711 0.000556561 7 1 0.000286842 0.000199054 -0.000230167 8 1 0.000129227 -0.000002062 -0.000471111 9 1 -0.000153914 -0.000001189 -0.000467496 10 1 -0.000665355 -0.000017415 0.000174557 11 1 -0.000288656 0.000199263 -0.000229814 12 1 0.000659347 -0.000019036 0.000176607 13 1 0.000668206 0.000033950 0.000165803 14 1 0.000325500 -0.000194059 -0.000246936 15 1 -0.000305801 -0.000201866 -0.000228670 16 1 -0.000680442 0.000040485 0.000175949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841866 RMS 0.000399535 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 0.2906 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 -1.091142 1.202982 0.184835 2 6 0 -1.389550 0.006096 -0.405844 3 6 0 -1.048618 -1.209579 0.188595 4 6 0 1.049170 -1.209315 0.188067 5 6 0 1.389581 0.006847 -0.405680 6 6 0 1.090535 1.203378 0.185355 7 1 0 -1.276993 2.124295 -0.334039 8 1 0 -1.565824 0.002051 -1.467668 9 1 0 1.566301 0.003352 -1.467446 10 1 0 1.081274 1.277373 1.256814 11 1 0 1.276273 2.124959 -0.333082 12 1 0 -1.082297 1.277418 1.256262 13 1 0 -1.110011 -1.283648 1.259935 14 1 0 -1.275287 -2.123569 -0.329281 15 1 0 1.275781 -2.122769 -0.330778 16 1 0 1.111068 -1.284324 1.259297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367657 0.000000 3 C 2.412939 1.395514 0.000000 4 C 3.224923 2.788783 2.097788 0.000000 5 C 2.816635 2.779131 2.788847 1.395516 0.000000 6 C 2.181677 2.816704 3.224647 2.413049 1.367639 7 H 1.073587 2.122402 3.382310 4.098364 3.405780 8 H 2.097219 1.076364 2.116307 3.323712 3.140423 9 H 3.351291 3.140711 3.324376 2.116296 1.076378 10 H 2.423646 3.238139 3.444192 2.706818 2.114988 11 H 2.592862 3.406096 4.098342 3.382389 2.122382 12 H 1.074045 2.115008 2.706695 3.445001 3.238299 13 H 2.709156 2.125183 1.075651 2.411740 3.269191 14 H 3.371079 2.134102 1.074688 2.550807 3.412629 15 H 4.114463 3.411992 2.550783 1.074686 2.133969 16 H 3.491546 3.269705 2.411687 1.075635 2.125286 6 7 8 9 10 6 C 0.000000 7 H 2.592884 0.000000 8 H 3.351405 2.423316 0.000000 9 H 2.097180 3.723887 3.132125 0.000000 10 H 1.074051 2.968082 4.007040 3.046305 0.000000 11 H 1.073586 2.553267 3.724451 2.423244 1.812235 12 H 2.423535 1.812226 3.046334 4.007106 2.163570 13 H 3.490333 3.765994 3.049690 4.032075 3.370544 14 H 4.114674 4.247867 2.428702 3.727444 4.431195 15 H 3.371047 4.955221 3.725868 2.428334 3.757558 16 H 2.709692 4.456483 4.031978 3.049667 2.561871 11 12 13 14 15 11 H 0.000000 12 H 2.967691 0.000000 13 H 4.455408 2.561219 0.000000 14 H 4.955852 3.757380 1.805102 0.000000 15 H 4.247729 4.431760 2.987724 2.551069 0.000000 16 H 3.766454 3.372444 2.221080 2.987073 1.805120 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): 4.5350601 3.7589596 2.3804363 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 228.8401108095 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.091142 1.202982 0.184835 2 C 2 1.9255 1.100 -1.389550 0.006096 -0.405844 3 C 3 1.9255 1.100 -1.048618 -1.209579 0.188595 4 C 4 1.9255 1.100 1.049170 -1.209315 0.188067 5 C 5 1.9255 1.100 1.389581 0.006847 -0.405680 6 C 6 1.9255 1.100 1.090535 1.203378 0.185355 7 H 7 1.4430 1.100 -1.276993 2.124295 -0.334039 8 H 8 1.4430 1.100 -1.565824 0.002051 -1.467668 9 H 9 1.4430 1.100 1.566301 0.003352 -1.467446 10 H 10 1.4430 1.100 1.081274 1.277373 1.256814 11 H 11 1.4430 1.100 1.276273 2.124959 -0.333082 12 H 12 1.4430 1.100 -1.082297 1.277418 1.256262 13 H 13 1.4430 1.100 -1.110011 -1.283648 1.259935 14 H 14 1.4430 1.100 -1.275287 -2.123569 -0.329281 15 H 15 1.4430 1.100 1.275781 -2.122769 -0.330778 16 H 16 1.4430 1.100 1.111068 -1.284324 1.259297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000006 -0.000099 0.015693 Rot= 1.000000 -0.000009 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8491861. 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. Inv3: Mode=1 IEnd= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 967 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1063. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-14 for 807 802. Error on total polarization charges = 0.00535 SCF Done: E(RHF) = -231.606921358 A.U. after 11 cycles NFock= 11 Conv=0.46D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8665312. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 8.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.012004132 -0.000382621 0.000303027 2 6 0.000164715 0.003573123 -0.001091141 3 6 0.012452764 -0.003086056 0.002123801 4 6 -0.012466008 -0.003095824 0.002108639 5 6 -0.000137046 0.003573246 -0.001115790 6 6 0.012012772 -0.000380666 0.000323198 7 1 0.000179564 0.000128294 -0.000265399 8 1 0.000029134 0.000129534 -0.000456306 9 1 -0.000052505 0.000130193 -0.000452203 10 1 -0.001296431 -0.000201051 -0.000321581 11 1 -0.000181573 0.000128541 -0.000265021 12 1 0.001290910 -0.000202714 -0.000319520 13 1 -0.000021044 -0.000102715 -0.000175266 14 1 0.000359735 -0.000053473 -0.000123677 15 1 -0.000341294 -0.000061617 -0.000106176 16 1 0.000010440 -0.000096195 -0.000166585 ------------------------------------------------------------------- Cartesian Forces: Max 0.012466008 RMS 0.003708461 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 = 0.000005145 at pt 1 Maximum DWI gradient std dev = 0.030708114 at pt 22 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 -1.090781 1.203662 0.185201 2 6 0 -1.389331 0.006043 -0.406341 3 6 0 -1.048654 -1.210198 0.188920 4 6 0 1.049199 -1.209933 0.188393 5 6 0 1.389378 0.006792 -0.406197 6 6 0 1.090183 1.204051 0.185730 7 1 0 -1.274551 2.125005 -0.334585 8 1 0 -1.564713 0.002039 -1.468830 9 1 0 1.564995 0.003350 -1.468650 10 1 0 1.076850 1.277504 1.256755 11 1 0 1.273803 2.125670 -0.333622 12 1 0 -1.077896 1.277547 1.256201 13 1 0 -1.105128 -1.283741 1.260070 14 1 0 -1.272512 -2.124384 -0.329969 15 1 0 1.273162 -2.123643 -0.331292 16 1 0 1.106077 -1.284310 1.259461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368702 0.000000 3 C 2.414230 1.396295 0.000000 4 C 3.225672 2.789038 2.097852 0.000000 5 C 2.816636 2.778709 2.789126 1.396309 0.000000 6 C 2.180964 2.816694 3.225404 2.414333 1.368694 7 H 1.073696 2.123282 3.383588 4.098186 3.404184 8 H 2.098649 1.076874 2.117539 3.323823 3.139406 9 H 3.350988 3.139515 3.324364 2.117520 1.076876 10 H 2.419154 3.234896 3.441904 2.707306 2.116079 11 H 2.590470 3.404466 4.098154 3.383665 2.123268 12 H 1.073622 2.116072 2.707179 3.442717 3.235092 13 H 2.709745 2.126321 1.075156 2.407293 3.265651 14 H 3.372582 2.134994 1.074752 2.548579 3.410774 15 H 4.114116 3.410288 2.548692 1.074755 2.134918 16 H 3.488584 3.266032 2.407159 1.075153 2.126410 6 7 8 9 10 6 C 0.000000 7 H 2.590531 0.000000 8 H 3.351250 2.424395 0.000000 9 H 2.098596 3.721633 3.129709 0.000000 10 H 1.073624 2.963057 4.004183 3.047883 0.000000 11 H 1.073696 2.548354 3.722322 2.424320 1.813140 12 H 2.419065 1.813135 3.047901 4.004156 2.154746 13 H 3.487507 3.767118 3.051449 4.028904 3.364671 14 H 4.114213 4.249392 2.429828 3.724955 4.428322 15 H 3.372587 4.953975 3.723715 2.429578 3.758755 16 H 2.710183 4.453291 4.028819 3.051436 2.561982 11 12 13 14 15 11 H 0.000000 12 H 2.962657 0.000000 13 H 4.452330 2.561436 0.000000 14 H 4.954461 3.758582 1.806355 0.000000 15 H 4.249314 4.428962 2.982302 2.545674 0.000000 16 H 3.767493 3.366431 2.211204 2.981559 1.806348 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): 4.5304146 3.7612360 2.3806308 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 228.8119393374 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.090781 1.203662 0.185201 2 C 2 1.9255 1.100 -1.389331 0.006043 -0.406341 3 C 3 1.9255 1.100 -1.048654 -1.210198 0.188920 4 C 4 1.9255 1.100 1.049199 -1.209933 0.188393 5 C 5 1.9255 1.100 1.389378 0.006792 -0.406197 6 C 6 1.9255 1.100 1.090183 1.204051 0.185730 7 H 7 1.4430 1.100 -1.274551 2.125005 -0.334585 8 H 8 1.4430 1.100 -1.564713 0.002039 -1.468830 9 H 9 1.4430 1.100 1.564995 0.003350 -1.468650 10 H 10 1.4430 1.100 1.076850 1.277504 1.256755 11 H 11 1.4430 1.100 1.273803 2.125670 -0.333622 12 H 12 1.4430 1.100 -1.077896 1.277547 1.256201 13 H 13 1.4430 1.100 -1.105128 -1.283741 1.260070 14 H 14 1.4430 1.100 -1.272512 -2.124384 -0.329969 15 H 15 1.4430 1.100 1.273162 -2.123643 -0.331292 16 H 16 1.4430 1.100 1.106077 -1.284310 1.259461 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= -0.000004 -0.000002 -0.000091 Rot= 1.000000 0.000003 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8489227. 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. Inv3: Mode=1 IEnd= 4553472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 861 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 955 800. Error on total polarization charges = 0.00535 SCF Done: E(RHF) = -231.606928137 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.011692953 -0.001316287 -0.000701311 2 6 0.000294991 0.003617884 -0.000319614 3 6 0.012568830 -0.002179983 0.001104034 4 6 -0.012570921 -0.002178645 0.001117979 5 6 -0.000292188 0.003615112 -0.000330231 6 6 0.011698077 -0.001317035 -0.000692599 7 1 0.000021738 0.000056951 -0.000072605 8 1 0.000004800 0.000128678 -0.000020353 9 1 -0.000011655 0.000128772 -0.000022372 10 1 -0.000805194 -0.000142846 -0.000121304 11 1 -0.000023835 0.000057003 -0.000072116 12 1 0.000806316 -0.000141895 -0.000121323 13 1 -0.000527063 -0.000175024 0.000031799 14 1 0.000149072 0.000009081 0.000089734 15 1 -0.000144266 0.000006257 0.000097716 16 1 0.000524252 -0.000168024 0.000032568 ------------------------------------------------------------------- Cartesian Forces: Max 0.012570921 RMS 0.003636094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001127 Magnitude of corrector gradient = 0.0251928831 Magnitude of analytic gradient = 0.0251916002 Magnitude of difference = 0.0000246240 Angle between gradients (degrees)= 0.0559 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004451 at pt 1 Maximum DWI gradient std dev = 0.065901539 at pt 6 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 = 0.28878 NET REACTION COORDINATE UP TO THIS POINT = 0.28878 # 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 -1.110916 1.201248 0.183928 2 6 0 -1.388843 0.012196 -0.406788 3 6 0 -1.026673 -1.213736 0.190727 4 6 0 1.027217 -1.213468 0.190222 5 6 0 1.388887 0.012942 -0.406653 6 6 0 1.110322 1.201639 0.184467 7 1 0 -1.275845 2.125885 -0.335947 8 1 0 -1.565474 0.004558 -1.469001 9 1 0 1.565704 0.005862 -1.468840 10 1 0 1.062411 1.274517 1.254490 11 1 0 1.275072 2.126552 -0.334977 12 1 0 -1.063430 1.274579 1.253937 13 1 0 -1.117616 -1.287140 1.260751 14 1 0 -1.270443 -2.123841 -0.328071 15 1 0 1.271120 -2.123127 -0.329307 16 1 0 1.118559 -1.287624 1.260155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356479 0.000000 3 C 2.416462 1.411063 0.000000 4 C 3.225292 2.774170 2.053890 0.000000 5 C 2.830172 2.777730 2.774262 1.411080 0.000000 6 C 2.221238 2.830227 3.225030 2.416544 1.356475 7 H 1.073511 2.117893 3.390065 4.090506 3.401519 8 H 2.090661 1.076826 2.128201 3.310386 3.139571 9 H 3.365246 3.139641 3.310890 2.128197 1.076827 10 H 2.423803 3.218998 3.418664 2.706284 2.111292 11 H 2.611204 3.401779 4.090466 3.390133 2.117886 12 H 1.073570 2.111282 2.706192 3.419455 3.219184 13 H 2.711396 2.131319 1.076388 2.398285 3.279177 14 H 3.368057 2.140763 1.075577 2.525202 3.412338 15 H 4.121769 3.411893 2.525328 1.075583 2.140711 16 H 3.510456 3.279526 2.398156 1.076382 2.131384 6 7 8 9 10 6 C 0.000000 7 H 2.611294 0.000000 8 H 3.365538 2.422339 0.000000 9 H 2.090617 3.721874 3.131178 0.000000 10 H 1.073572 2.953263 3.991989 3.046197 0.000000 11 H 1.073512 2.550917 3.722576 2.422280 1.815928 12 H 2.423692 1.815923 3.046210 3.991930 2.125841 13 H 3.509433 3.771369 3.052966 4.040139 3.363725 14 H 4.121839 4.249737 2.432867 3.725683 4.415376 15 H 3.368070 4.953906 3.724542 2.432676 3.754458 16 H 2.711753 4.464612 4.040057 3.052943 2.562762 11 12 13 14 15 11 H 0.000000 12 H 2.952812 0.000000 13 H 4.463698 2.562301 0.000000 14 H 4.954345 3.754312 1.802160 0.000000 15 H 4.249685 4.416016 2.988849 2.541563 0.000000 16 H 3.771676 3.365412 2.236175 2.988151 1.802146 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): 4.5271345 3.7630622 2.3805564 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 228.8086584506 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.110916 1.201248 0.183928 2 C 2 1.9255 1.100 -1.388843 0.012196 -0.406788 3 C 3 1.9255 1.100 -1.026673 -1.213736 0.190727 4 C 4 1.9255 1.100 1.027217 -1.213468 0.190222 5 C 5 1.9255 1.100 1.388887 0.012942 -0.406653 6 C 6 1.9255 1.100 1.110322 1.201639 0.184467 7 H 7 1.4430 1.100 -1.275845 2.125885 -0.335947 8 H 8 1.4430 1.100 -1.565474 0.004558 -1.469001 9 H 9 1.4430 1.100 1.565704 0.005862 -1.468840 10 H 10 1.4430 1.100 1.062411 1.274517 1.254490 11 H 11 1.4430 1.100 1.275072 2.126552 -0.334977 12 H 12 1.4430 1.100 -1.063430 1.274579 1.253937 13 H 13 1.4430 1.100 -1.117616 -1.287140 1.260751 14 H 14 1.4430 1.100 -1.270443 -2.123841 -0.328071 15 H 15 1.4430 1.100 1.271120 -2.123127 -0.329307 16 H 16 1.4430 1.100 1.118559 -1.287624 1.260155 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= -0.000001 -0.000098 -0.000048 Rot= 1.000000 -0.000009 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8478771. 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. Inv3: Mode=1 IEnd= 4523952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 879. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 816 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 5.62D-14 for 955 941. Error on total polarization charges = 0.00537 SCF Done: E(RHF) = -231.610006949 A.U. after 11 cycles NFock= 11 Conv=0.33D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8639057. 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 7.76D-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= 2.73D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 1.28D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 7.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 6.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.82D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.021030647 -0.001748248 -0.000529227 2 6 0.000546342 0.005742050 -0.000935274 3 6 0.023655418 -0.003728856 0.002236909 4 6 -0.023653253 -0.003730430 0.002256403 5 6 -0.000550800 0.005740389 -0.000940054 6 6 0.021033995 -0.001744899 -0.000521455 7 1 -0.000312278 -0.000040857 -0.000060294 8 1 -0.000180200 0.000216465 0.000002866 9 1 0.000178312 0.000215982 0.000001920 10 1 -0.001068406 -0.000300148 -0.000679443 11 1 0.000310189 -0.000041314 -0.000059612 12 1 0.001071315 -0.000298799 -0.000679350 13 1 -0.001093766 -0.000286039 -0.000234199 14 1 0.000205986 0.000142714 0.000183108 15 1 -0.000206565 0.000142826 0.000188701 16 1 0.001094359 -0.000280837 -0.000230998 ------------------------------------------------------------------- Cartesian Forces: Max 0.023655418 RMS 0.006650871 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 = 0.000013794 at pt 27 Maximum DWI gradient std dev = 0.019143778 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 0.57916 # 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 -1.130742 1.199522 0.183114 2 6 0 -1.388223 0.017529 -0.407635 3 6 0 -1.004002 -1.217139 0.192620 4 6 0 1.004549 -1.216873 0.192135 5 6 0 1.388263 0.018273 -0.407502 6 6 0 1.130151 1.199917 0.183660 7 1 0 -1.280737 2.126380 -0.336816 8 1 0 -1.567926 0.006653 -1.469168 9 1 0 1.568143 0.007951 -1.469012 10 1 0 1.050837 1.271643 1.251194 11 1 0 1.279943 2.127048 -0.335843 12 1 0 -1.051826 1.271719 1.250644 13 1 0 -1.129578 -1.290371 1.260307 14 1 0 -1.267615 -2.122769 -0.326229 15 1 0 1.268283 -2.122065 -0.327421 16 1 0 1.130533 -1.290809 1.259724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346249 0.000000 3 C 2.420001 1.425600 0.000000 4 C 3.224673 2.758411 2.008552 0.000000 5 C 2.844215 2.776486 2.758500 1.425618 0.000000 6 C 2.260893 2.844271 3.224415 2.420067 1.346246 7 H 1.073262 2.112776 3.396470 4.084074 3.401863 8 H 2.084250 1.076691 2.139443 3.297662 3.141070 9 H 3.381322 3.141133 3.298151 2.139449 1.076692 10 H 2.430079 3.205235 3.396613 2.704896 2.106197 11 H 2.634582 3.402107 4.084026 3.396529 2.112771 12 H 1.072875 2.106192 2.704832 3.397383 3.205403 13 H 2.712916 2.135305 1.077538 2.387654 3.291452 14 H 3.363894 2.145239 1.076504 2.500416 3.412382 15 H 4.129032 3.411938 2.500523 1.076507 2.145194 16 H 3.531884 3.291803 2.387547 1.077536 2.135360 6 7 8 9 10 6 C 0.000000 7 H 2.634693 0.000000 8 H 3.381617 2.420318 0.000000 9 H 2.084213 3.726356 3.136070 0.000000 10 H 1.072877 2.947641 3.982272 3.043689 0.000000 11 H 1.073262 2.560680 3.727044 2.420269 1.817386 12 H 2.429946 1.817382 3.043703 3.982195 2.102664 13 H 3.530875 3.774631 3.053596 4.051237 3.364255 14 H 4.129105 4.249183 2.435351 3.726586 4.402899 15 H 3.363904 4.954481 3.725467 2.435183 3.749208 16 H 2.713233 4.476645 4.051165 3.053568 2.563706 11 12 13 14 15 11 H 0.000000 12 H 2.947147 0.000000 13 H 4.475739 2.563288 0.000000 14 H 4.954906 3.749086 1.796952 0.000000 15 H 4.249138 4.403518 2.993715 2.535898 0.000000 16 H 3.774905 3.365907 2.260112 2.993078 1.796939 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): 4.5227588 3.7643010 2.3799531 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 228.7980389015 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.130742 1.199522 0.183114 2 C 2 1.9255 1.100 -1.388223 0.017529 -0.407635 3 C 3 1.9255 1.100 -1.004002 -1.217139 0.192620 4 C 4 1.9255 1.100 1.004549 -1.216873 0.192135 5 C 5 1.9255 1.100 1.388263 0.018273 -0.407502 6 C 6 1.9255 1.100 1.130151 1.199917 0.183660 7 H 7 1.4430 1.100 -1.280737 2.126380 -0.336816 8 H 8 1.4430 1.100 -1.567926 0.006653 -1.469168 9 H 9 1.4430 1.100 1.568143 0.007951 -1.469012 10 H 10 1.4430 1.100 1.050837 1.271643 1.251194 11 H 11 1.4430 1.100 1.279943 2.127048 -0.335843 12 H 12 1.4430 1.100 -1.051826 1.271719 1.250644 13 H 13 1.4430 1.100 -1.129578 -1.290371 1.260307 14 H 14 1.4430 1.100 -1.267615 -2.122769 -0.326229 15 H 15 1.4430 1.100 1.268283 -2.122065 -0.327421 16 H 16 1.4430 1.100 1.130533 -1.290809 1.259724 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000098 -0.000118 Rot= 1.000000 -0.000011 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8465559. 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. Inv3: Mode=1 IEnd= 4487187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1117 473. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1036. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-10 for 951 938. Iteration 2 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1036. Iteration 2 A*A^-1 deviation from orthogonality is 6.77D-15 for 1035 285. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 659. Iteration 2 A^-1*A deviation from orthogonality is 5.62D-16 for 247 39. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.614585567 A.U. after 11 cycles NFock= 11 Conv=0.45D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8612816. 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 7.11D-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= 2.61D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-07 8.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 5.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 3.61D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-14 1.92D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.027239769 -0.001552618 -0.000475428 2 6 0.001014205 0.006257160 -0.001519800 3 6 0.031683935 -0.004487617 0.002848920 4 6 -0.031681090 -0.004490718 0.002874866 5 6 -0.001019898 0.006255100 -0.001521773 6 6 0.027241660 -0.001545995 -0.000466148 7 1 -0.000819100 0.000023528 -0.000041758 8 1 -0.000358466 0.000212651 -0.000006494 9 1 0.000358057 0.000211764 -0.000006682 10 1 -0.001158515 -0.000329597 -0.000641940 11 1 0.000817161 0.000023682 -0.000041231 12 1 0.001161573 -0.000328405 -0.000642235 13 1 -0.001209056 -0.000345046 -0.000409701 14 1 0.000506363 0.000219058 0.000227392 15 1 -0.000507846 0.000217898 0.000231092 16 1 0.001210787 -0.000340845 -0.000409082 ------------------------------------------------------------------- Cartesian Forces: Max 0.031683935 RMS 0.008718055 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 = 0.000014315 at pt 28 Maximum DWI gradient std dev = 0.011187822 at pt 24 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 0.86960 # 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 -1.150380 1.198469 0.182669 2 6 0 -1.387354 0.021815 -0.408734 3 6 0 -0.980815 -1.220200 0.194455 4 6 0 0.981364 -1.219937 0.193988 5 6 0 1.387389 0.022558 -0.408602 6 6 0 1.149790 1.198869 0.183222 7 1 0 -1.289535 2.126991 -0.337055 8 1 0 -1.571408 0.008023 -1.469336 9 1 0 1.571625 0.009313 -1.469180 10 1 0 1.041604 1.269230 1.247841 11 1 0 1.288725 2.127662 -0.336077 12 1 0 -1.042569 1.269315 1.247292 13 1 0 -1.139199 -1.293354 1.258815 14 1 0 -1.262263 -2.121424 -0.324611 15 1 0 1.262917 -2.120728 -0.325776 16 1 0 1.140171 -1.293764 1.258238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338069 0.000000 3 C 2.424634 1.439344 0.000000 4 C 3.223840 2.741540 1.962179 0.000000 5 C 2.858783 2.774743 2.741626 1.439362 0.000000 6 C 2.300169 2.858840 3.223585 2.424687 1.338065 7 H 1.073141 2.108666 3.403160 4.079327 3.405830 8 H 2.079315 1.076542 2.150705 3.284993 3.143223 9 H 3.398824 3.143287 3.285473 2.150719 1.076543 10 H 2.438112 3.193762 3.375953 2.703736 2.101800 11 H 2.661152 3.406063 4.079271 3.403213 2.108662 12 H 1.072410 2.101798 2.703695 3.376704 3.193914 13 H 2.714295 2.138217 1.078564 2.374034 3.300842 14 H 3.360289 2.148534 1.077426 2.472951 3.409453 15 H 4.135164 3.409004 2.473039 1.077428 2.148495 16 H 3.551717 3.301200 2.373948 1.078563 2.138264 6 7 8 9 10 6 C 0.000000 7 H 2.661278 0.000000 8 H 3.399115 2.418996 0.000000 9 H 2.079285 3.735305 3.143033 0.000000 10 H 1.072412 2.946499 3.975114 3.041467 0.000000 11 H 1.073141 2.578260 3.735975 2.418958 1.818453 12 H 2.437958 1.818449 3.041480 3.975027 2.084172 13 H 3.550711 3.777322 3.053391 4.060477 3.364945 14 H 4.135244 4.248521 2.437316 3.725721 4.390551 15 H 3.360298 4.955629 3.724608 2.437160 3.743937 16 H 2.714585 4.488874 4.060415 3.053354 2.564909 11 12 13 14 15 11 H 0.000000 12 H 2.945972 0.000000 13 H 4.487967 2.564516 0.000000 14 H 4.956047 3.743829 1.791112 0.000000 15 H 4.248481 4.391150 2.994268 2.525180 0.000000 16 H 3.777573 3.366578 2.279371 2.993680 1.791099 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): 4.5175343 3.7653164 2.3790573 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 228.7865735232 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.150380 1.198469 0.182669 2 C 2 1.9255 1.100 -1.387354 0.021815 -0.408734 3 C 3 1.9255 1.100 -0.980815 -1.220200 0.194455 4 C 4 1.9255 1.100 0.981364 -1.219937 0.193988 5 C 5 1.9255 1.100 1.387389 0.022558 -0.408602 6 C 6 1.9255 1.100 1.149790 1.198869 0.183222 7 H 7 1.4430 1.100 -1.289535 2.126991 -0.337055 8 H 8 1.4430 1.100 -1.571408 0.008023 -1.469336 9 H 9 1.4430 1.100 1.571625 0.009313 -1.469180 10 H 10 1.4430 1.100 1.041604 1.269230 1.247841 11 H 11 1.4430 1.100 1.288725 2.127662 -0.336077 12 H 12 1.4430 1.100 -1.042569 1.269315 1.247292 13 H 13 1.4430 1.100 -1.139199 -1.293354 1.258815 14 H 14 1.4430 1.100 -1.262263 -2.121424 -0.324611 15 H 15 1.4430 1.100 1.262917 -2.120728 -0.325776 16 H 16 1.4430 1.100 1.140171 -1.293764 1.258238 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000083 -0.000147 Rot= 1.000000 -0.000020 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8444669. 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. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1215 403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 5.49D-13 for 991 821. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.620103746 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8571126. 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 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 9.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-09 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 3.90D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 1.95D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.030533576 -0.000924601 -0.000108895 2 6 0.001611092 0.005605760 -0.001994335 3 6 0.036484667 -0.004462922 0.002997918 4 6 -0.036481358 -0.004468796 0.003024834 5 6 -0.001616340 0.005603715 -0.001994010 6 6 0.030534279 -0.000915962 -0.000098460 7 1 -0.001458943 0.000066156 0.000024567 8 1 -0.000522942 0.000129523 -0.000009708 9 1 0.000523099 0.000128532 -0.000009553 10 1 -0.000998972 -0.000293398 -0.000653531 11 1 0.001456972 0.000066598 0.000025185 12 1 0.001001965 -0.000292433 -0.000653868 13 1 -0.001024732 -0.000365573 -0.000491362 14 1 0.000918218 0.000243407 0.000214603 15 1 -0.000920151 0.000242264 0.000217611 16 1 0.001026722 -0.000362272 -0.000490995 ------------------------------------------------------------------- Cartesian Forces: Max 0.036484667 RMS 0.009868946 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 = 0.000011939 at pt 33 Maximum DWI gradient std dev = 0.007806816 at pt 24 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 1.16003 # 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 -1.169840 1.197973 0.182555 2 6 0 -1.386162 0.025087 -0.410001 3 6 0 -0.957344 -1.222816 0.196161 4 6 0 0.957895 -1.222557 0.195710 5 6 0 1.386195 0.025829 -0.409868 6 6 0 1.169250 1.198380 0.183114 7 1 0 -1.302638 2.127677 -0.336648 8 1 0 -1.575725 0.008496 -1.469454 9 1 0 1.575944 0.009779 -1.469296 10 1 0 1.034894 1.267438 1.244472 11 1 0 1.301813 2.128352 -0.335665 12 1 0 -1.035838 1.267531 1.243922 13 1 0 -1.145964 -1.296110 1.256571 14 1 0 -1.254100 -2.119964 -0.323301 15 1 0 1.254738 -2.119276 -0.324446 16 1 0 1.146951 -1.296500 1.255997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331758 0.000000 3 C 2.430136 1.452095 0.000000 4 C 3.222793 2.723620 1.915239 0.000000 5 C 2.873709 2.772357 2.723703 1.452114 0.000000 6 C 2.339090 2.873766 3.222539 2.430178 1.331754 7 H 1.073105 2.105526 3.410119 4.076454 3.413641 8 H 2.075748 1.076405 2.161665 3.272231 3.145789 9 H 3.417564 3.145856 3.272703 2.161685 1.076406 10 H 2.448131 3.184687 3.356983 2.702944 2.098058 11 H 2.691324 3.413863 4.076390 3.410166 2.105524 12 H 1.072052 2.098060 2.702923 3.357716 3.184822 13 H 2.715610 2.140262 1.079546 2.357342 3.307019 14 H 3.357335 2.150861 1.078322 2.442873 3.403392 15 H 4.140020 3.402935 2.442945 1.078324 2.150826 16 H 3.569621 3.307387 2.357274 1.079545 2.140303 6 7 8 9 10 6 C 0.000000 7 H 2.691463 0.000000 8 H 3.417849 2.418420 0.000000 9 H 2.075724 3.748949 3.151669 0.000000 10 H 1.072054 2.950255 3.970600 3.039569 0.000000 11 H 1.073105 2.604451 3.749599 2.418392 1.819135 12 H 2.447960 1.819130 3.039581 3.970503 2.070732 13 H 3.568614 3.779578 3.052524 4.067491 3.365720 14 H 4.140107 4.247939 2.438739 3.722668 4.378573 15 H 3.357345 4.957512 3.721556 2.438591 3.738939 16 H 2.715879 4.501332 4.067439 3.052478 2.566412 11 12 13 14 15 11 H 0.000000 12 H 2.949699 0.000000 13 H 4.500420 2.566037 0.000000 14 H 4.957926 3.738843 1.785056 0.000000 15 H 4.247904 4.379152 2.990082 2.508838 0.000000 16 H 3.779813 3.367338 2.292916 2.989535 1.785043 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): 4.5119831 3.7659693 2.3779424 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 228.7807347829 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.169840 1.197973 0.182555 2 C 2 1.9255 1.100 -1.386162 0.025087 -0.410001 3 C 3 1.9255 1.100 -0.957344 -1.222816 0.196161 4 C 4 1.9255 1.100 0.957895 -1.222557 0.195710 5 C 5 1.9255 1.100 1.386195 0.025829 -0.409868 6 C 6 1.9255 1.100 1.169250 1.198380 0.183114 7 H 7 1.4430 1.100 -1.302638 2.127677 -0.336648 8 H 8 1.4430 1.100 -1.575725 0.008496 -1.469454 9 H 9 1.4430 1.100 1.575944 0.009779 -1.469296 10 H 10 1.4430 1.100 1.034894 1.267438 1.244472 11 H 11 1.4430 1.100 1.301813 2.128352 -0.335665 12 H 12 1.4430 1.100 -1.035838 1.267531 1.243922 13 H 13 1.4430 1.100 -1.145964 -1.296110 1.256571 14 H 14 1.4430 1.100 -1.254100 -2.119964 -0.323301 15 H 15 1.4430 1.100 1.254738 -2.119276 -0.324446 16 H 16 1.4430 1.100 1.146951 -1.296500 1.255997 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000077 -0.000163 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8452531. 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. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 855 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-14 for 929 814. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.626086017 A.U. after 11 cycles NFock= 11 Conv=0.35D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8586751. 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= 4.55D-02 6.61D-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= 2.38D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 7.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 7.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 5.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.24D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 2.05D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.031701577 -0.000270541 0.000294251 2 6 0.002258259 0.004351104 -0.002250191 3 6 0.038364204 -0.003861674 0.002830962 4 6 -0.038360752 -0.003869592 0.002857096 5 6 -0.002262466 0.004348962 -0.002248131 6 6 0.031701346 -0.000260764 0.000305163 7 1 -0.002139236 0.000089161 0.000107272 8 1 -0.000647346 -0.000001590 0.000000721 9 1 0.000647703 -0.000002591 0.000001072 10 1 -0.000702061 -0.000203139 -0.000624131 11 1 0.002137270 0.000089885 0.000108008 12 1 0.000704785 -0.000202456 -0.000624612 13 1 -0.000663330 -0.000353491 -0.000551459 14 1 0.001342717 0.000249451 0.000171335 15 1 -0.001344638 0.000248322 0.000173830 16 1 0.000665122 -0.000351049 -0.000551187 ------------------------------------------------------------------- Cartesian Forces: Max 0.038364204 RMS 0.010282770 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 = 0.000009536 at pt 33 Maximum DWI gradient std dev = 0.006039271 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.45045 # 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 -1.189208 1.197877 0.182707 2 6 0 -1.384606 0.027432 -0.411347 3 6 0 -0.933897 -1.224904 0.197685 4 6 0 0.934450 -1.224651 0.197250 5 6 0 1.384637 0.028172 -0.411212 6 6 0 1.188618 1.198289 0.183273 7 1 0 -1.320363 2.128341 -0.335618 8 1 0 -1.580714 0.007953 -1.469442 9 1 0 1.580936 0.009229 -1.469282 10 1 0 1.030724 1.266421 1.241193 11 1 0 1.319524 2.129023 -0.334630 12 1 0 -1.031649 1.266518 1.240641 13 1 0 -1.149708 -1.298640 1.253771 14 1 0 -1.243213 -2.118444 -0.322362 15 1 0 1.243838 -2.117763 -0.323490 16 1 0 1.150708 -1.299015 1.253200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327035 0.000000 3 C 2.436242 1.463695 0.000000 4 C 3.221610 2.704833 1.868348 0.000000 5 C 2.888880 2.769243 2.704913 1.463714 0.000000 6 C 2.377826 2.888938 3.221357 2.436275 1.327031 7 H 1.073139 2.103255 3.417312 4.075621 3.425412 8 H 2.073352 1.076292 2.172009 3.259329 3.148582 9 H 3.437390 3.148650 3.259793 2.172034 1.076292 10 H 2.460323 3.178018 3.339962 2.702688 2.094984 11 H 2.725511 3.425623 4.075548 3.417354 2.103255 12 H 1.071803 2.094989 2.702683 3.340678 3.178137 13 H 2.716861 2.141556 1.080430 2.337825 3.309910 14 H 3.354995 2.152369 1.079138 2.410618 3.394326 15 H 4.143599 3.393862 2.410675 1.079139 2.152338 16 H 3.585475 3.310286 2.337773 1.080429 2.141592 6 7 8 9 10 6 C 0.000000 7 H 2.725661 0.000000 8 H 3.437669 2.418550 0.000000 9 H 2.073334 3.767408 3.161651 0.000000 10 H 1.071805 2.959197 3.968739 3.038082 0.000000 11 H 1.073139 2.639887 3.768039 2.418532 1.819535 12 H 2.460135 1.819529 3.038093 3.968634 2.062373 13 H 3.584465 3.781466 3.051040 4.072095 3.366598 14 H 4.143693 4.247507 2.439522 3.717289 4.367242 15 H 3.355006 4.960310 3.716177 2.439379 3.734482 16 H 2.717114 4.514123 4.072053 3.050985 2.568269 11 12 13 14 15 11 H 0.000000 12 H 2.958616 0.000000 13 H 4.513203 2.567907 0.000000 14 H 4.960721 3.734395 1.779049 0.000000 15 H 4.247475 4.367804 2.981238 2.487051 0.000000 16 H 3.781687 3.368204 2.300416 2.980724 1.779037 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): 4.5067430 3.7658088 2.3765779 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 228.7857053360 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.189208 1.197877 0.182707 2 C 2 1.9255 1.100 -1.384606 0.027432 -0.411347 3 C 3 1.9255 1.100 -0.933897 -1.224904 0.197685 4 C 4 1.9255 1.100 0.934450 -1.224651 0.197250 5 C 5 1.9255 1.100 1.384637 0.028172 -0.411212 6 C 6 1.9255 1.100 1.188618 1.198289 0.183273 7 H 7 1.4430 1.100 -1.320363 2.128341 -0.335618 8 H 8 1.4430 1.100 -1.580714 0.007953 -1.469442 9 H 9 1.4430 1.100 1.580936 0.009229 -1.469282 10 H 10 1.4430 1.100 1.030724 1.266421 1.241193 11 H 11 1.4430 1.100 1.319524 2.129023 -0.334630 12 H 12 1.4430 1.100 -1.031649 1.266518 1.240641 13 H 13 1.4430 1.100 -1.149708 -1.298640 1.253771 14 H 14 1.4430 1.100 -1.243213 -2.118444 -0.322362 15 H 15 1.4430 1.100 1.243838 -2.117763 -0.323490 16 H 16 1.4430 1.100 1.150708 -1.299015 1.253200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000077 -0.000167 Rot= 1.000000 -0.000027 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8468253. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 280. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 827 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-12 for 1159 1145. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.632176080 A.U. after 11 cycles NFock= 11 Conv=0.29D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8618085. 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 6.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 7.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 4.25D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-14 2.05D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.031489451 0.000173882 0.000617695 2 6 0.002858604 0.002983964 -0.002270579 3 6 0.037800493 -0.002927711 0.002452080 4 6 -0.037797147 -0.002936953 0.002476128 5 6 -0.002861623 0.002981631 -0.002267130 6 6 0.031488570 0.000184267 0.000628603 7 1 -0.002771981 0.000079083 0.000186220 8 1 -0.000722889 -0.000148586 0.000024708 9 1 0.000723258 -0.000149540 0.000025172 10 1 -0.000359810 -0.000082262 -0.000570490 11 1 0.002770078 0.000080077 0.000187028 12 1 0.000362164 -0.000081877 -0.000571106 13 1 -0.000258269 -0.000322613 -0.000573578 14 1 0.001674288 0.000244353 0.000113265 15 1 -0.001675963 0.000243276 0.000115315 16 1 0.000259676 -0.000320991 -0.000573332 ------------------------------------------------------------------- Cartesian Forces: Max 0.037800493 RMS 0.010144233 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= -0.0018551367 Current lowest Hessian eigenvalue = 0.0005442198 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007377 at pt 33 Maximum DWI gradient std dev = 0.004824047 at pt 47 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.74088 # 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 -1.208655 1.198005 0.183064 2 6 0 -1.382674 0.028981 -0.412691 3 6 0 -0.910838 -1.226414 0.198992 4 6 0 0.911393 -1.226167 0.198571 5 6 0 1.382703 0.029720 -0.412554 6 6 0 1.208064 1.198425 0.183637 7 1 0 -1.342922 2.128807 -0.334032 8 1 0 -1.586235 0.006345 -1.469226 9 1 0 1.586459 0.007614 -1.469062 10 1 0 1.029017 1.266295 1.238050 11 1 0 1.342070 2.129497 -0.333038 12 1 0 -1.029926 1.266395 1.237494 13 1 0 -1.150630 -1.300944 1.250613 14 1 0 -1.230092 -2.116862 -0.321819 15 1 0 1.230705 -2.116189 -0.322934 16 1 0 1.151639 -1.301311 1.250045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323565 0.000000 3 C 2.442695 1.474043 0.000000 4 C 3.220474 2.685476 1.822231 0.000000 5 C 2.904270 2.765377 2.685552 1.474062 0.000000 6 C 2.416719 2.904329 3.220221 2.442720 1.323561 7 H 1.073223 2.101674 3.424664 4.076941 3.441128 8 H 2.071879 1.076204 2.181469 3.246348 3.151459 9 H 3.458209 3.151528 3.246801 2.181497 1.076204 10 H 2.474840 3.173664 3.325099 2.703095 2.092536 11 H 2.764097 3.441328 4.076860 3.424700 2.101675 12 H 1.071655 2.092542 2.703103 3.325800 3.173768 13 H 2.718046 2.142225 1.081186 2.316100 3.309768 14 H 3.353165 2.153180 1.079845 2.376994 3.382712 15 H 4.146130 3.382242 2.377038 1.079845 2.153151 16 H 3.599446 3.310152 2.316060 1.081186 2.142257 6 7 8 9 10 6 C 0.000000 7 H 2.764258 0.000000 8 H 3.458485 2.419237 0.000000 9 H 2.071866 3.790650 3.172694 0.000000 10 H 1.071658 2.973460 3.969428 3.037017 0.000000 11 H 1.073223 2.684992 3.791262 2.419228 1.819736 12 H 2.474638 1.819730 3.037028 3.969313 2.058943 13 H 3.598432 3.783024 3.048980 4.074385 3.367749 14 H 4.146229 4.247186 2.439547 3.709788 4.356894 15 H 3.353176 4.964239 3.708677 2.439407 3.730757 16 H 2.718287 4.527454 4.074352 3.048916 2.570561 11 12 13 14 15 11 H 0.000000 12 H 2.972858 0.000000 13 H 4.526525 2.570208 0.000000 14 H 4.964646 3.730677 1.773297 0.000000 15 H 4.247158 4.357437 2.968405 2.460798 0.000000 16 H 3.783234 3.369346 2.302268 2.967915 1.773284 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): 4.5024432 3.7640591 2.3748001 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 228.8027834883 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.208655 1.198005 0.183064 2 C 2 1.9255 1.100 -1.382674 0.028981 -0.412691 3 C 3 1.9255 1.100 -0.910838 -1.226414 0.198992 4 C 4 1.9255 1.100 0.911393 -1.226167 0.198571 5 C 5 1.9255 1.100 1.382703 0.029720 -0.412554 6 C 6 1.9255 1.100 1.208064 1.198425 0.183637 7 H 7 1.4430 1.100 -1.342922 2.128807 -0.334032 8 H 8 1.4430 1.100 -1.586235 0.006345 -1.469226 9 H 9 1.4430 1.100 1.586459 0.007614 -1.469062 10 H 10 1.4430 1.100 1.029017 1.266295 1.238050 11 H 11 1.4430 1.100 1.342070 2.129497 -0.333038 12 H 12 1.4430 1.100 -1.029926 1.266395 1.237494 13 H 13 1.4430 1.100 -1.150630 -1.300944 1.250613 14 H 14 1.4430 1.100 -1.230092 -2.116862 -0.321819 15 H 15 1.4430 1.100 1.230705 -2.116189 -0.322934 16 H 16 1.4430 1.100 1.151639 -1.301311 1.250045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000080 -0.000161 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8483937. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 739 598. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 7.95D-14 for 807 801. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.638112173 A.U. after 11 cycles NFock= 11 Conv=0.22D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8649512. 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 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 6.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 4.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.57D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.030444868 0.000348786 0.000826567 2 6 0.003314351 0.001775289 -0.002103828 3 6 0.035235800 -0.001873928 0.001963451 4 6 -0.035232760 -0.001883847 0.001984455 5 6 -0.003316157 0.001772792 -0.002099201 6 6 0.030443512 0.000359415 0.000837127 7 1 -0.003296324 0.000029489 0.000248595 8 1 -0.000751623 -0.000285068 0.000057567 9 1 0.000751913 -0.000285927 0.000058090 10 1 -0.000030479 0.000048053 -0.000507019 11 1 0.003294539 0.000030725 0.000249409 12 1 0.000032445 0.000048143 -0.000507766 13 1 0.000090911 -0.000280115 -0.000558147 14 1 0.001843150 0.000238209 0.000053507 15 1 -0.001844499 0.000237233 0.000055110 16 1 -0.000089911 -0.000279249 -0.000557917 ------------------------------------------------------------------- Cartesian Forces: Max 0.035235800 RMS 0.009597726 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 = 0.000005827 at pt 33 Maximum DWI gradient std dev = 0.004009594 at pt 47 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 2.03131 # 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 -1.228445 1.198201 0.183577 2 6 0 -1.380389 0.029877 -0.413976 3 6 0 -0.888595 -1.227324 0.200059 4 6 0 0.889151 -1.227084 0.199651 5 6 0 1.380417 0.030613 -0.413836 6 6 0 1.227853 1.198627 0.184158 7 1 0 -1.370534 2.128832 -0.331980 8 1 0 -1.592181 0.003675 -1.468743 9 1 0 1.592407 0.004938 -1.468575 10 1 0 1.029700 1.267151 1.235046 11 1 0 1.369668 2.129533 -0.330979 12 1 0 -1.030595 1.267250 1.234485 13 1 0 -1.149204 -1.303004 1.247270 14 1 0 -1.215511 -2.115161 -0.321674 15 1 0 1.216115 -2.114494 -0.322778 16 1 0 1.150220 -1.303367 1.246704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321037 0.000000 3 C 2.449274 1.483056 0.000000 4 C 3.219702 2.665952 1.777746 0.000000 5 C 2.919986 2.760805 2.666024 1.483075 0.000000 6 C 2.456298 2.920046 3.219448 2.449293 1.321033 7 H 1.073342 2.100580 3.432072 4.080561 3.460773 8 H 2.071077 1.076139 2.189816 3.233468 3.154345 9 H 3.480042 3.154412 3.233911 2.189846 1.076138 10 H 2.491899 3.171538 3.312621 2.704257 2.090655 11 H 2.807550 3.460961 4.080471 3.432104 2.100581 12 H 1.071597 2.090664 2.704275 3.313308 3.171626 13 H 2.719145 2.142372 1.081802 2.293068 3.307081 14 H 3.351688 2.153344 1.080432 2.343089 3.369225 15 H 4.148037 3.368749 2.343124 1.080432 2.153316 16 H 3.611943 3.307473 2.293036 1.081802 2.142402 6 7 8 9 10 6 C 0.000000 7 H 2.807720 0.000000 8 H 3.480314 2.420259 0.000000 9 H 2.071067 3.818612 3.184589 0.000000 10 H 1.071600 2.993190 3.972544 3.036344 0.000000 11 H 1.073341 2.740202 3.819205 2.420256 1.819812 12 H 2.491684 1.819806 3.036354 3.972419 2.060296 13 H 3.610923 3.784246 3.046369 4.074673 3.369491 14 H 4.148142 4.246836 2.438670 3.700622 4.347917 15 H 3.351700 4.969572 3.699514 2.438532 3.727880 16 H 2.719376 4.541633 4.074650 3.046297 2.573368 11 12 13 14 15 11 H 0.000000 12 H 2.992570 0.000000 13 H 4.540693 2.573021 0.000000 14 H 4.969975 3.727805 1.767931 0.000000 15 H 4.246811 4.348444 2.952676 2.431626 0.000000 16 H 3.784447 3.371080 2.299424 2.952203 1.767920 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): 4.4996336 3.7595696 2.3722808 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 228.8271320014 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.228445 1.198201 0.183577 2 C 2 1.9255 1.100 -1.380389 0.029877 -0.413976 3 C 3 1.9255 1.100 -0.888595 -1.227324 0.200059 4 C 4 1.9255 1.100 0.889151 -1.227084 0.199651 5 C 5 1.9255 1.100 1.380417 0.030613 -0.413836 6 C 6 1.9255 1.100 1.227853 1.198627 0.184158 7 H 7 1.4430 1.100 -1.370534 2.128832 -0.331980 8 H 8 1.4430 1.100 -1.592181 0.003675 -1.468743 9 H 9 1.4430 1.100 1.592407 0.004938 -1.468575 10 H 10 1.4430 1.100 1.029700 1.267151 1.235046 11 H 11 1.4430 1.100 1.369668 2.129533 -0.330979 12 H 12 1.4430 1.100 -1.030595 1.267250 1.234485 13 H 13 1.4430 1.100 -1.149204 -1.303004 1.247270 14 H 14 1.4430 1.100 -1.215511 -2.115161 -0.321674 15 H 15 1.4430 1.100 1.216115 -2.114494 -0.322778 16 H 16 1.4430 1.100 1.150220 -1.303367 1.246704 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000087 -0.000149 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8486623. 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. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 328. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1220 1132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 971 954. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.643697572 A.U. after 11 cycles NFock= 11 Conv=0.19D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8654799. 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 5.72D-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= 2.09D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 8.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 6.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 4.16D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.18D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.028916451 0.000294922 0.000930990 2 6 0.003538155 0.000835584 -0.001823359 3 6 0.031053178 -0.000858464 0.001447793 4 6 -0.031050531 -0.000868500 0.001465037 5 6 -0.003538928 0.000832956 -0.001817635 6 6 0.028914806 0.000305606 0.000940988 7 1 -0.003676984 -0.000058185 0.000289202 8 1 -0.000740074 -0.000392890 0.000092100 9 1 0.000740258 -0.000393609 0.000092649 10 1 0.000259545 0.000171589 -0.000442488 11 1 0.003675356 -0.000056751 0.000289964 12 1 -0.000257954 0.000171396 -0.000443334 13 1 0.000326375 -0.000227877 -0.000512083 14 1 0.001822631 0.000236369 0.000000476 15 1 -0.001823680 0.000235535 0.000001598 16 1 -0.000325703 -0.000227679 -0.000511897 ------------------------------------------------------------------- Cartesian Forces: Max 0.031053178 RMS 0.008753810 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 = 0.000004739 at pt 33 Maximum DWI gradient std dev = 0.003600851 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.32172 # 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 -1.248933 1.198329 0.184215 2 6 0 -1.377824 0.030251 -0.415172 3 6 0 -0.867712 -1.227631 0.200881 4 6 0 0.868270 -1.227398 0.200484 5 6 0 1.377851 0.030986 -0.415027 6 6 0 1.248339 1.198764 0.184803 7 1 0 -1.403489 2.128122 -0.329556 8 1 0 -1.598476 -0.000009 -1.467962 9 1 0 1.598704 0.001249 -1.467789 10 1 0 1.032797 1.269067 1.232166 11 1 0 1.402610 2.128835 -0.328549 12 1 0 -1.033679 1.269164 1.231599 13 1 0 -1.146105 -1.304757 1.243890 14 1 0 -1.200445 -2.113252 -0.321912 15 1 0 1.201041 -2.112591 -0.323008 16 1 0 1.147127 -1.305121 1.243326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319198 0.000000 3 C 2.455787 1.490638 0.000000 4 C 3.219777 2.646819 1.735982 0.000000 5 C 2.936286 2.755675 2.646888 1.490656 0.000000 6 C 2.497272 2.936345 3.219522 2.455801 1.319194 7 H 1.073482 2.099775 3.439405 4.086729 3.484414 8 H 2.070721 1.076091 2.196842 3.221031 3.157239 9 H 3.503021 3.157303 3.221461 2.196871 1.076090 10 H 2.511871 3.171668 3.302875 2.706247 2.089294 11 H 2.856475 3.484591 4.086628 3.439433 2.099777 12 H 1.071617 2.089304 2.706272 3.303548 3.171741 13 H 2.720097 2.142061 1.082275 2.269887 3.302510 14 H 3.350386 2.152850 1.080901 2.310242 3.354704 15 H 4.149920 3.354223 2.310271 1.080901 2.152824 16 H 3.623545 3.302909 2.269861 1.082275 2.142090 6 7 8 9 10 6 C 0.000000 7 H 2.856654 0.000000 8 H 3.503291 2.421349 0.000000 9 H 2.070714 3.851277 3.197181 0.000000 10 H 1.071621 3.018682 3.978045 3.036013 0.000000 11 H 1.073482 2.806100 3.851852 2.421352 1.819834 12 H 2.511643 1.819828 3.036021 3.977907 2.066476 13 H 3.622519 3.785055 3.043214 4.073430 3.372287 14 H 4.150030 4.246239 2.436731 3.690445 4.340807 15 H 3.350400 4.976673 3.689339 2.436592 3.725921 16 H 2.720322 4.557056 4.073418 3.043135 2.576750 11 12 13 14 15 11 H 0.000000 12 H 3.018046 0.000000 13 H 4.556102 2.576404 0.000000 14 H 4.977072 3.725848 1.763053 0.000000 15 H 4.246217 4.341318 2.935449 2.401486 0.000000 16 H 3.785250 3.373870 2.293232 2.934985 1.763041 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): 4.4987664 3.7507484 2.3684994 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 228.8457833236 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.248933 1.198329 0.184215 2 C 2 1.9255 1.100 -1.377824 0.030251 -0.415172 3 C 3 1.9255 1.100 -0.867712 -1.227631 0.200881 4 C 4 1.9255 1.100 0.868270 -1.227398 0.200484 5 C 5 1.9255 1.100 1.377851 0.030986 -0.415027 6 C 6 1.9255 1.100 1.248339 1.198764 0.184803 7 H 7 1.4430 1.100 -1.403489 2.128122 -0.329556 8 H 8 1.4430 1.100 -1.598476 -0.000009 -1.467962 9 H 9 1.4430 1.100 1.598704 0.001249 -1.467789 10 H 10 1.4430 1.100 1.032797 1.269067 1.232166 11 H 11 1.4430 1.100 1.402610 2.128835 -0.328549 12 H 12 1.4430 1.100 -1.033679 1.269164 1.231599 13 H 13 1.4430 1.100 -1.146105 -1.304757 1.243890 14 H 14 1.4430 1.100 -1.200445 -2.113252 -0.321912 15 H 15 1.4430 1.100 1.201041 -2.112591 -0.323008 16 H 16 1.4430 1.100 1.147127 -1.305121 1.243326 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000094 -0.000134 Rot= 1.000000 -0.000009 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8468255. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 855 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 538. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-13 for 983 891. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.648786706 A.U. after 11 cycles NFock= 11 Conv=0.19D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8618086. 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 5.45D-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 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 8.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 5.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-10 4.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-12 3.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.027096847 0.000090645 0.000953595 2 6 0.003447160 0.000192829 -0.001501073 3 6 0.025649556 0.000008624 0.000966527 4 6 -0.025647329 -0.000001073 0.000979586 5 6 -0.003447359 0.000190227 -0.001494521 6 6 0.027095314 0.000101230 0.000963108 7 1 -0.003891089 -0.000176652 0.000309165 8 1 -0.000696085 -0.000460716 0.000120325 9 1 0.000696155 -0.000461261 0.000120882 10 1 0.000503424 0.000275895 -0.000380042 11 1 0.003889659 -0.000175074 0.000309802 12 1 -0.000502169 0.000275453 -0.000380950 13 1 0.000429701 -0.000166554 -0.000442957 14 1 0.001625795 0.000237012 -0.000040586 15 1 -0.001626625 0.000236352 -0.000039993 16 1 -0.000429258 -0.000166936 -0.000442867 ------------------------------------------------------------------- Cartesian Forces: Max 0.027096847 RMS 0.007712641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003934 at pt 28 Maximum DWI gradient std dev = 0.003587033 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.61210 # 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 -1.270509 1.198277 0.184962 2 6 0 -1.375149 0.030231 -0.416269 3 6 0 -0.848901 -1.227350 0.201459 4 6 0 0.849461 -1.227125 0.201071 5 6 0 1.375176 0.030964 -0.416118 6 6 0 1.269915 1.198720 0.185558 7 1 0 -1.442049 2.126343 -0.326855 8 1 0 -1.605059 -0.004599 -1.466896 9 1 0 1.605287 -0.003346 -1.466718 10 1 0 1.038490 1.272098 1.229406 11 1 0 1.441157 2.127071 -0.325841 12 1 0 -1.039361 1.272190 1.228831 13 1 0 -1.142132 -1.306088 1.240623 14 1 0 -1.186015 -2.111064 -0.322497 15 1 0 1.186603 -2.110409 -0.323589 16 1 0 1.143158 -1.306459 1.240059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317862 0.000000 3 C 2.462051 1.496675 0.000000 4 C 3.221352 2.628867 1.698363 0.000000 5 C 2.953569 2.750325 2.628931 1.496691 0.000000 6 C 2.540424 2.953629 3.221095 2.462061 1.317858 7 H 1.073633 2.099084 3.446476 4.095787 3.512170 8 H 2.070621 1.076053 2.202341 3.209572 3.160254 9 H 3.527343 3.160311 3.209991 2.202368 1.076052 10 H 2.535308 3.174292 3.296386 2.709118 2.088426 11 H 2.911479 3.512334 4.095675 3.446501 2.099087 12 H 1.071706 2.088437 2.709145 3.297046 3.174349 13 H 2.720799 2.141340 1.082611 2.247965 3.296868 14 H 3.349089 2.151676 1.081261 2.280052 3.340172 15 H 4.152521 3.339686 2.280076 1.081260 2.151650 16 H 3.634930 3.297276 2.247943 1.082612 2.141368 6 7 8 9 10 6 C 0.000000 7 H 2.911666 0.000000 8 H 3.527613 2.422226 0.000000 9 H 2.070616 3.888588 3.210347 0.000000 10 H 1.071710 3.050370 3.986020 3.035968 0.000000 11 H 1.073633 2.883206 3.889146 2.422233 1.819867 12 H 2.535069 1.819861 3.035976 3.985867 2.077851 13 H 3.633895 3.785303 3.039546 4.071258 3.376726 14 H 4.152636 4.245138 2.433607 3.680093 4.336198 15 H 3.349106 4.985969 3.678990 2.433465 3.724928 16 H 2.721023 4.574127 4.071258 3.039458 2.580703 11 12 13 14 15 11 H 0.000000 12 H 3.049721 0.000000 13 H 4.573158 2.580352 0.000000 14 H 4.986364 3.724853 1.758766 0.000000 15 H 4.245119 4.336692 2.918338 2.372618 0.000000 16 H 3.785495 3.378305 2.285289 2.917878 1.758755 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): 4.5001856 3.7355597 2.3627351 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 228.8361323867 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.270509 1.198277 0.184962 2 C 2 1.9255 1.100 -1.375149 0.030231 -0.416269 3 C 3 1.9255 1.100 -0.848901 -1.227350 0.201459 4 C 4 1.9255 1.100 0.849461 -1.227125 0.201071 5 C 5 1.9255 1.100 1.375176 0.030964 -0.416118 6 C 6 1.9255 1.100 1.269915 1.198720 0.185558 7 H 7 1.4430 1.100 -1.442049 2.126343 -0.326855 8 H 8 1.4430 1.100 -1.605059 -0.004599 -1.466896 9 H 9 1.4430 1.100 1.605287 -0.003346 -1.466718 10 H 10 1.4430 1.100 1.038490 1.272098 1.229406 11 H 11 1.4430 1.100 1.441157 2.127071 -0.325841 12 H 12 1.4430 1.100 -1.039361 1.272190 1.228831 13 H 13 1.4430 1.100 -1.142132 -1.306088 1.240623 14 H 14 1.4430 1.100 -1.186015 -2.111064 -0.322497 15 H 15 1.4430 1.100 1.186603 -2.110409 -0.323589 16 H 16 1.4430 1.100 1.143158 -1.306459 1.240059 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000101 -0.000116 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8491945. 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. Inv3: Mode=1 IEnd= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 952 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 7.35D-13 for 1178 1108. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.653288110 A.U. after 11 cycles NFock= 11 Conv=0.21D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8665356. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.21D-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= 2.12D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 4.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 3.71D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.025084730 -0.000181792 0.000910959 2 6 0.002981669 -0.000164325 -0.001191521 3 6 0.019554350 0.000656706 0.000563456 4 6 -0.019552577 0.000647714 0.000572200 5 6 -0.002981338 -0.000166699 -0.001184415 6 6 0.025083264 -0.000171484 0.000920142 7 1 -0.003922877 -0.000311767 0.000312628 8 1 -0.000628945 -0.000482635 0.000134952 9 1 0.000628903 -0.000482966 0.000135490 10 1 0.000703031 0.000350378 -0.000319494 11 1 0.003921671 -0.000310148 0.000313126 12 1 -0.000702043 0.000349728 -0.000320433 13 1 0.000414848 -0.000098870 -0.000357751 14 1 0.001300123 0.000233186 -0.000065786 15 1 -0.001300833 0.000232711 -0.000065746 16 1 -0.000414514 -0.000099737 -0.000357806 ------------------------------------------------------------------- Cartesian Forces: Max 0.025084730 RMS 0.006590694 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 = 0.000003018 at pt 33 Maximum DWI gradient std dev = 0.003973334 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 2.90238 # 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 -1.293485 1.197953 0.185803 2 6 0 -1.372677 0.029950 -0.417279 3 6 0 -0.833021 -1.226525 0.201809 4 6 0 0.833582 -1.226308 0.201427 5 6 0 1.372705 0.030681 -0.417122 6 6 0 1.292889 1.198406 0.186407 7 1 0 -1.486084 2.123173 -0.323986 8 1 0 -1.611850 -0.009880 -1.465626 9 1 0 1.612077 -0.008630 -1.465441 10 1 0 1.047113 1.276219 1.226804 11 1 0 1.485178 2.123918 -0.322967 12 1 0 -1.047975 1.276302 1.226219 13 1 0 -1.138140 -1.306836 1.237644 14 1 0 -1.173405 -2.108597 -0.323341 15 1 0 1.173986 -2.107946 -0.324436 16 1 0 1.139170 -1.307220 1.237078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316894 0.000000 3 C 2.467869 1.501076 0.000000 4 C 3.225166 2.613151 1.666603 0.000000 5 C 2.972307 2.745382 2.613210 1.501092 0.000000 6 C 2.586374 2.972367 3.224906 2.467878 1.316890 7 H 1.073784 2.098368 3.453032 4.108032 3.543990 8 H 2.070612 1.076021 2.206159 3.199828 3.163633 9 H 3.553130 3.163682 3.200233 2.206183 1.076020 10 H 2.562851 3.179871 3.293819 2.712864 2.088029 11 H 2.972747 3.544140 4.107907 3.453054 2.098370 12 H 1.071858 2.088040 2.712889 3.294467 3.179911 13 H 2.721115 2.140275 1.082821 2.228883 3.291131 14 H 3.347674 2.149865 1.081525 2.254288 3.326858 15 H 4.156648 3.326366 2.254309 1.081524 2.149839 16 H 3.646763 3.291549 2.228863 1.082822 2.140302 6 7 8 9 10 6 C 0.000000 7 H 2.972942 0.000000 8 H 3.553404 2.422617 0.000000 9 H 2.070608 3.930152 3.223927 0.000000 10 H 1.071861 3.088587 3.996663 3.036150 0.000000 11 H 1.073783 2.971262 3.930693 2.422625 1.819969 12 H 2.562600 1.819963 3.036157 3.996493 2.095088 13 H 3.645715 3.784801 3.035484 4.068870 3.383433 14 H 4.156768 4.243306 2.429334 3.670582 4.334816 15 H 3.347695 4.997833 3.669479 2.429187 3.724918 16 H 2.721341 4.593090 4.068883 3.035389 2.585099 11 12 13 14 15 11 H 0.000000 12 H 3.087927 0.000000 13 H 4.592100 2.584737 0.000000 14 H 4.998225 3.724838 1.755203 0.000000 15 H 4.243291 4.335294 2.903067 2.347391 0.000000 16 H 3.784993 3.385012 2.277310 2.902605 1.755193 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): 4.5040684 3.7118120 2.3541559 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 228.7670578480 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.293485 1.197953 0.185803 2 C 2 1.9255 1.100 -1.372677 0.029950 -0.417279 3 C 3 1.9255 1.100 -0.833021 -1.226525 0.201809 4 C 4 1.9255 1.100 0.833582 -1.226308 0.201427 5 C 5 1.9255 1.100 1.372705 0.030681 -0.417122 6 C 6 1.9255 1.100 1.292889 1.198406 0.186407 7 H 7 1.4430 1.100 -1.486084 2.123173 -0.323986 8 H 8 1.4430 1.100 -1.611850 -0.009880 -1.465626 9 H 9 1.4430 1.100 1.612077 -0.008630 -1.465441 10 H 10 1.4430 1.100 1.047113 1.276219 1.226804 11 H 11 1.4430 1.100 1.485178 2.123918 -0.322967 12 H 12 1.4430 1.100 -1.047975 1.276302 1.226219 13 H 13 1.4430 1.100 -1.138140 -1.306836 1.237644 14 H 14 1.4430 1.100 -1.173405 -2.108597 -0.323341 15 H 15 1.4430 1.100 1.173986 -2.107946 -0.324436 16 H 16 1.4430 1.100 1.139170 -1.307220 1.237078 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000107 -0.000093 Rot= 1.000000 0.000023 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8473605. 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. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1174. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1046 897. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 774. Iteration 1 A^-1*A deviation from orthogonality is 7.93D-12 for 985 897. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.657179882 A.U. after 11 cycles NFock= 11 Conv=0.21D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8628613. 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 5.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-12 3.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.022954693 -0.000448378 0.000822653 2 6 0.002146923 -0.000278315 -0.000938045 3 6 0.013532444 0.001054728 0.000268549 4 6 -0.013531055 0.001046609 0.000273219 5 6 -0.002146278 -0.000280209 -0.000930644 6 6 0.022953361 -0.000438605 0.000831650 7 1 -0.003770776 -0.000441477 0.000303298 8 1 -0.000549043 -0.000459347 0.000130913 9 1 0.000548938 -0.000459437 0.000131415 10 1 0.000861649 0.000386145 -0.000259569 11 1 0.003769797 -0.000439854 0.000303672 12 1 -0.000860909 0.000385371 -0.000260556 13 1 0.000321565 -0.000030934 -0.000265555 14 1 0.000921505 0.000218103 -0.000072364 15 1 -0.000922181 0.000217797 -0.000072853 16 1 -0.000321245 -0.000032196 -0.000265782 ------------------------------------------------------------------- Cartesian Forces: Max 0.022954693 RMS 0.005532779 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 = 0.000001926 at pt 33 Maximum DWI gradient std dev = 0.004687943 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.19253 # 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 -1.317889 1.197299 0.186717 2 6 0 -1.370878 0.029554 -0.418233 3 6 0 -0.820787 -1.225247 0.201971 4 6 0 0.821350 -1.225038 0.201593 5 6 0 1.370907 0.030283 -0.418067 6 6 0 1.317292 1.197762 0.187331 7 1 0 -1.534525 2.118444 -0.321086 8 1 0 -1.618712 -0.015478 -1.464327 9 1 0 1.618937 -0.014227 -1.464136 10 1 0 1.059003 1.281208 1.224466 11 1 0 1.533607 2.119209 -0.320060 12 1 0 -1.059856 1.281281 1.223869 13 1 0 -1.134873 -1.306841 1.235137 14 1 0 -1.163584 -2.105964 -0.324268 15 1 0 1.164155 -2.105316 -0.325373 16 1 0 1.135908 -1.307244 1.234567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316207 0.000000 3 C 2.473069 1.503921 0.000000 4 C 3.231761 2.600778 1.642137 0.000000 5 C 2.992877 2.741785 2.600832 1.503936 0.000000 6 C 2.635180 2.992938 3.231496 2.473080 1.316203 7 H 1.073919 2.097541 3.458797 4.123373 3.579295 8 H 2.070572 1.075993 2.208342 3.192526 3.167740 9 H 3.580231 3.167779 3.192919 2.208361 1.075992 10 H 2.594914 3.188953 3.295667 2.717355 2.088065 11 H 3.039369 3.579431 4.123235 3.458817 2.097543 12 H 1.072063 2.088074 2.717372 3.296304 3.188975 13 H 2.720918 2.138991 1.082930 2.213981 3.286323 14 H 3.346112 2.147612 1.081712 2.234395 3.316021 15 H 4.162937 3.315522 2.234415 1.081711 2.147586 16 H 3.659486 3.286754 2.213963 1.082931 2.139019 6 7 8 9 10 6 C 0.000000 7 H 3.039572 0.000000 8 H 3.580509 2.422336 0.000000 9 H 2.070568 3.974817 3.237649 0.000000 10 H 1.072066 3.133063 4.010133 3.036488 0.000000 11 H 1.073919 3.068132 3.975342 2.422342 1.820180 12 H 2.594652 1.820175 3.036495 4.009943 2.118860 13 H 3.658421 3.783402 3.031307 4.066988 3.392817 14 H 4.163062 4.240664 2.424254 3.662934 4.337212 15 H 3.346139 5.012289 3.661828 2.424100 3.725803 16 H 2.721150 4.613740 4.067015 3.031205 2.589614 11 12 13 14 15 11 H 0.000000 12 H 3.132394 0.000000 13 H 4.612725 2.589234 0.000000 14 H 5.012678 3.725711 1.752474 0.000000 15 H 4.240652 4.337674 2.891069 2.327739 0.000000 16 H 3.783597 3.394401 2.270780 2.890602 1.752464 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): 4.5102973 3.6780454 2.3421286 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 228.6076212656 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.317889 1.197299 0.186717 2 C 2 1.9255 1.100 -1.370878 0.029554 -0.418233 3 C 3 1.9255 1.100 -0.820787 -1.225247 0.201971 4 C 4 1.9255 1.100 0.821350 -1.225038 0.201593 5 C 5 1.9255 1.100 1.370907 0.030283 -0.418067 6 C 6 1.9255 1.100 1.317292 1.197762 0.187331 7 H 7 1.4430 1.100 -1.534525 2.118444 -0.321086 8 H 8 1.4430 1.100 -1.618712 -0.015478 -1.464327 9 H 9 1.4430 1.100 1.618937 -0.014227 -1.464136 10 H 10 1.4430 1.100 1.059003 1.281208 1.224466 11 H 11 1.4430 1.100 1.533607 2.119209 -0.320060 12 H 12 1.4430 1.100 -1.059856 1.281281 1.223869 13 H 13 1.4430 1.100 -1.134873 -1.306841 1.235137 14 H 14 1.4430 1.100 -1.163584 -2.105964 -0.324268 15 H 15 1.4430 1.100 1.164155 -2.105316 -0.325373 16 H 16 1.4430 1.100 1.135908 -1.307244 1.234567 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000112 -0.000064 Rot= 1.000000 0.000043 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8468311. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 940 559. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 782. Iteration 1 A^-1*A deviation from orthogonality is 8.07D-14 for 950 941. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.660514998 A.U. after 11 cycles NFock= 11 Conv=0.20D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8618115. 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 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 9.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-12 3.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.06D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.020788407 -0.000662153 0.000709480 2 6 0.001058416 -0.000223560 -0.000760261 3 6 0.008465964 0.001228031 0.000090308 4 6 -0.008464896 0.001220747 0.000091549 5 6 -0.001057379 -0.000224751 -0.000752903 6 6 0.020786967 -0.000652992 0.000718228 7 1 -0.003458656 -0.000538478 0.000283650 8 1 -0.000468493 -0.000401453 0.000107641 9 1 0.000468372 -0.000401316 0.000108099 10 1 0.000979512 0.000378775 -0.000199158 11 1 0.003457906 -0.000536929 0.000283936 12 1 -0.000978980 0.000377962 -0.000200146 13 1 0.000204769 0.000028652 -0.000179188 14 1 0.000576809 0.000190270 -0.000060353 15 1 -0.000577502 0.000190098 -0.000061300 16 1 -0.000204402 0.000027096 -0.000179583 ------------------------------------------------------------------- Cartesian Forces: Max 0.020788407 RMS 0.004665003 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 = 0.000000836 at pt 26 Maximum DWI gradient std dev = 0.005519421 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 = 0.29009 NET REACTION COORDINATE UP TO THIS POINT = 3.48262 # 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 -1.343399 1.196302 0.187673 2 6 0 -1.370237 0.029178 -0.419175 3 6 0 -0.812251 -1.223637 0.202009 4 6 0 0.812815 -1.223437 0.201630 5 6 0 1.370268 0.029906 -0.419000 6 6 0 1.342800 1.196777 0.188298 7 1 0 -1.585225 2.112288 -0.318296 8 1 0 -1.625475 -0.020942 -1.463235 9 1 0 1.625699 -0.019687 -1.463036 10 1 0 1.074269 1.286586 1.222550 11 1 0 1.584295 2.113074 -0.317263 12 1 0 -1.075115 1.286647 1.221939 13 1 0 -1.132670 -1.306031 1.233213 14 1 0 -1.156813 -2.103357 -0.325027 15 1 0 1.157373 -2.102711 -0.326150 16 1 0 1.133711 -1.306459 1.232637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 C 2.477586 1.505578 0.000000 4 C 3.241079 2.592328 1.625066 0.000000 5 C 3.015381 2.740506 2.592376 1.505591 0.000000 6 C 2.686199 3.015441 3.240808 2.477600 1.315733 7 H 1.074017 2.096603 3.463611 4.141012 3.616821 8 H 2.070446 1.075973 2.209263 3.187950 3.172931 9 H 3.608187 3.172959 3.188333 2.209278 1.075972 10 H 2.631395 3.201866 3.301770 2.722288 2.088432 11 H 3.109151 3.616942 4.140860 3.463631 2.096604 12 H 1.072308 2.088440 2.722294 3.302398 3.201871 13 H 2.720153 2.137664 1.082977 2.203610 3.283174 14 H 3.344463 2.145255 1.081849 2.220599 3.308441 15 H 4.171494 3.307933 2.220617 1.081848 2.145228 16 H 3.673124 3.283621 2.203593 1.082978 2.137694 6 7 8 9 10 6 C 0.000000 7 H 3.109361 0.000000 8 H 3.608470 2.421400 0.000000 9 H 2.070440 4.020669 3.251174 0.000000 10 H 1.072312 3.182592 4.026374 3.036906 0.000000 11 H 1.074017 3.169520 4.021181 2.421401 1.820504 12 H 2.631122 1.820499 3.036913 4.026164 2.149384 13 H 3.672036 3.781123 3.027398 4.066084 3.404754 14 H 4.171625 4.237364 2.419011 3.657747 4.343321 15 H 3.344498 5.028730 3.656634 2.418849 3.727293 16 H 2.720396 4.635282 4.066126 3.027290 2.593746 11 12 13 14 15 11 H 0.000000 12 H 3.181915 0.000000 13 H 4.634237 2.593341 0.000000 14 H 5.029118 3.727185 1.750550 0.000000 15 H 4.237357 4.343769 2.882813 2.314186 0.000000 16 H 3.781325 3.406351 2.266381 2.882337 1.750541 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): 4.5184667 3.6346509 2.3266563 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 228.3445894691 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.343399 1.196302 0.187673 2 C 2 1.9255 1.100 -1.370237 0.029178 -0.419175 3 C 3 1.9255 1.100 -0.812251 -1.223637 0.202009 4 C 4 1.9255 1.100 0.812815 -1.223437 0.201630 5 C 5 1.9255 1.100 1.370268 0.029906 -0.419000 6 C 6 1.9255 1.100 1.342800 1.196777 0.188298 7 H 7 1.4430 1.100 -1.585225 2.112288 -0.318296 8 H 8 1.4430 1.100 -1.625475 -0.020942 -1.463235 9 H 9 1.4430 1.100 1.625699 -0.019687 -1.463036 10 H 10 1.4430 1.100 1.074269 1.286586 1.222550 11 H 11 1.4430 1.100 1.584295 2.113074 -0.317263 12 H 12 1.4430 1.100 -1.075115 1.286647 1.221939 13 H 13 1.4430 1.100 -1.132670 -1.306031 1.233213 14 H 14 1.4430 1.100 -1.156813 -2.103357 -0.325027 15 H 15 1.4430 1.100 1.157373 -2.102711 -0.326150 16 H 16 1.4430 1.100 1.133711 -1.306459 1.232637 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000117 -0.000030 Rot= 1.000000 0.000060 0.000000 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=8444679. 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. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 943 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 6.01D-11 for 1191 808. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.663390185 A.U. after 10 cycles NFock= 10 Conv=0.98D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8571131. 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 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 9.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 1.89D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.018659495 -0.000809596 0.000593363 2 6 -0.000068133 -0.000106630 -0.000647827 3 6 0.004902321 0.001261160 0.000008053 4 6 -0.004901451 0.001254547 0.000006711 5 6 0.000069224 -0.000106964 -0.000640827 6 6 0.018658068 -0.000801240 0.000601849 7 1 -0.003048862 -0.000579646 0.000254199 8 1 -0.000395486 -0.000328289 0.000072006 9 1 0.000395426 -0.000327972 0.000072422 10 1 0.001054361 0.000333336 -0.000139642 11 1 0.003048326 -0.000578229 0.000254487 12 1 -0.001054023 0.000332556 -0.000140590 13 1 0.000111401 0.000073358 -0.000110957 14 1 0.000326462 0.000156041 -0.000035227 15 1 -0.000327177 0.000155959 -0.000036526 16 1 -0.000110961 0.000071608 -0.000111491 ------------------------------------------------------------------- Cartesian Forces: Max 0.018659495 RMS 0.004013339 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 = 0.000000169 at pt 21 Maximum DWI gradient std dev = 0.006275832 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.77279 # 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 -1.369560 1.194985 0.188636 2 6 0 -1.371048 0.028889 -0.420142 3 6 0 -0.806683 -1.221779 0.201986 4 6 0 0.807249 -1.221588 0.201604 5 6 0 1.371081 0.029617 -0.419957 6 6 0 1.368959 1.195472 0.189273 7 1 0 -1.635965 2.105101 -0.315698 8 1 0 -1.632015 -0.025957 -1.462538 9 1 0 1.632238 -0.024695 -1.462333 10 1 0 1.092717 1.291766 1.221191 11 1 0 1.635026 2.105909 -0.314657 12 1 0 -1.093558 1.291814 1.220565 13 1 0 -1.131366 -1.304448 1.231855 14 1 0 -1.152524 -2.100929 -0.325388 15 1 0 1.153072 -2.100284 -0.326536 16 1 0 1.132416 -1.304908 1.231269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315444 0.000000 3 C 2.481483 1.506559 0.000000 4 C 3.252459 2.587516 1.613932 0.000000 5 C 3.039668 2.742129 2.587559 1.506572 0.000000 6 C 2.738519 3.039728 3.252181 2.481502 1.315440 7 H 1.074073 2.095649 3.467540 4.159778 3.655246 8 H 2.070256 1.075966 2.209481 3.185736 3.179410 9 H 3.636497 3.179428 3.186111 2.209490 1.075965 10 H 2.671768 3.218535 3.311254 2.727270 2.088989 11 H 3.179720 3.655355 4.159611 3.467561 2.095648 12 H 1.072581 2.088995 2.727260 3.311879 3.218524 13 H 2.718862 2.136429 1.082997 2.196932 3.281837 14 H 3.342810 2.143095 1.081959 2.211712 3.304051 15 H 4.181851 3.303532 2.211729 1.081958 2.143067 16 H 3.687335 3.282302 2.196916 1.082998 2.136461 6 7 8 9 10 6 C 0.000000 7 H 3.179936 0.000000 8 H 3.636787 2.420055 0.000000 9 H 2.070248 4.065951 3.264253 0.000000 10 H 1.072584 3.235621 4.045116 3.037343 0.000000 11 H 1.074073 3.270991 4.066453 2.420050 1.820922 12 H 2.671486 1.820918 3.037351 4.044886 2.186275 13 H 3.686218 3.778169 3.024061 4.066193 3.418623 14 H 4.181987 4.233733 2.414235 3.654900 4.352401 15 H 3.342855 5.046197 3.653771 2.414064 3.728956 16 H 2.719119 4.656737 4.066251 3.023947 2.596998 11 12 13 14 15 11 H 0.000000 12 H 3.234938 0.000000 13 H 4.655659 2.596562 0.000000 14 H 5.046587 3.728828 1.749239 0.000000 15 H 4.233732 4.352838 2.877602 2.305596 0.000000 16 H 3.778383 3.420241 2.263782 2.877113 1.749230 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): 4.5281629 3.5837237 2.3083946 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 227.9896910450 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.369560 1.194985 0.188636 2 C 2 1.9255 1.100 -1.371048 0.028889 -0.420142 3 C 3 1.9255 1.100 -0.806683 -1.221779 0.201986 4 C 4 1.9255 1.100 0.807249 -1.221588 0.201604 5 C 5 1.9255 1.100 1.371081 0.029617 -0.419957 6 C 6 1.9255 1.100 1.368959 1.195472 0.189273 7 H 7 1.4430 1.100 -1.635965 2.105101 -0.315698 8 H 8 1.4430 1.100 -1.632015 -0.025957 -1.462538 9 H 9 1.4430 1.100 1.632238 -0.024695 -1.462333 10 H 10 1.4430 1.100 1.092717 1.291766 1.221191 11 H 11 1.4430 1.100 1.635026 2.105909 -0.314657 12 H 12 1.4430 1.100 -1.093558 1.291814 1.220565 13 H 13 1.4430 1.100 -1.131366 -1.304448 1.231855 14 H 14 1.4430 1.100 -1.152524 -2.100929 -0.325388 15 H 15 1.4430 1.100 1.153072 -2.100284 -0.326536 16 H 16 1.4430 1.100 1.132416 -1.304908 1.231269 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000125 0.000008 Rot= 1.000000 0.000073 0.000000 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=8449821. 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. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1195 433. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-13 for 921 919. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.665896316 A.U. after 10 cycles NFock= 10 Conv=0.89D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8581492. 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 4.76D-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= 2.09D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-12 2.84D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.016625932 -0.000911572 0.000493114 2 6 -0.001010625 -0.000006247 -0.000577740 3 6 0.002756583 0.001249908 -0.000016773 4 6 -0.002755877 0.001243801 -0.000019950 5 6 0.001011651 -0.000005816 -0.000571323 6 6 0.016624569 -0.000904084 0.000501411 7 1 -0.002611936 -0.000565308 0.000217856 8 1 -0.000333118 -0.000258916 0.000035196 9 1 0.000333149 -0.000258474 0.000035579 10 1 0.001084852 0.000265223 -0.000085798 11 1 0.002611575 -0.000564061 0.000218198 12 1 -0.001084678 0.000264541 -0.000086697 13 1 0.000058164 0.000102400 -0.000064342 14 1 0.000177630 0.000124047 -0.000006099 15 1 -0.000178358 0.000124021 -0.000007653 16 1 -0.000057650 0.000100538 -0.000064980 ------------------------------------------------------------------- Cartesian Forces: Max 0.016625932 RMS 0.003515803 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 = 0.000000264 at pt 71 Maximum DWI gradient std dev = 0.006684383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 4.06309 # 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 -1.396041 1.193358 0.189590 2 6 0 -1.373310 0.028686 -0.421162 3 6 0 -0.803093 -1.219674 0.201951 4 6 0 0.803659 -1.219494 0.201562 5 6 0 1.373344 0.029416 -0.420967 6 6 0 1.395438 1.193857 0.190241 7 1 0 -1.685252 2.097314 -0.313312 8 1 0 -1.638243 -0.030432 -1.462331 9 1 0 1.638467 -0.029160 -1.462117 10 1 0 1.113997 1.296261 1.220461 11 1 0 1.684304 2.098145 -0.312260 12 1 0 -1.114837 1.296296 1.219818 13 1 0 -1.130560 -1.302179 1.230965 14 1 0 -1.149816 -2.098717 -0.325225 15 1 0 1.150349 -2.098072 -0.326406 16 1 0 1.131621 -1.302678 1.230365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315293 0.000000 3 C 2.484847 1.507256 0.000000 4 C 3.265069 2.585523 1.606752 0.000000 5 C 3.065458 2.746654 2.585562 1.507269 0.000000 6 C 2.791479 3.065518 3.264782 2.484872 1.315290 7 H 1.074099 2.094794 3.470751 4.178634 3.693616 8 H 2.070064 1.075972 2.209436 3.185167 3.187111 9 H 3.664823 3.187120 3.185539 2.209440 1.075971 10 H 2.715433 3.238575 3.323029 2.731938 2.089604 11 H 3.249464 3.693714 4.178454 3.470774 2.094792 12 H 1.072866 2.089607 2.731912 3.323653 3.238550 13 H 2.717103 2.135334 1.083010 2.192649 3.282005 14 H 3.341171 2.141261 1.082058 2.206038 3.302189 15 H 4.193313 3.301656 2.206055 1.082056 2.141232 16 H 3.701687 3.282491 2.192634 1.083011 2.135369 6 7 8 9 10 6 C 0.000000 7 H 3.249684 0.000000 8 H 3.665119 2.418627 0.000000 9 H 2.070054 4.109593 3.276710 0.000000 10 H 1.072869 3.290888 4.065994 3.037768 0.000000 11 H 1.074099 3.369557 4.110088 2.418615 1.821401 12 H 2.715142 1.821398 3.037776 4.065746 2.228834 13 H 3.700535 3.774788 3.021411 4.067035 3.433662 14 H 4.193455 4.230072 2.410264 3.653781 4.363470 15 H 3.341226 5.063800 3.652630 2.410082 3.730364 16 H 2.717378 4.677356 4.067108 3.021291 2.599017 11 12 13 14 15 11 H 0.000000 12 H 3.290200 0.000000 13 H 4.676238 2.598546 0.000000 14 H 5.064194 3.730214 1.748305 0.000000 15 H 4.230076 4.363899 2.874265 2.300166 0.000000 16 H 3.775015 3.435309 2.262181 2.873760 1.748296 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): 4.5392437 3.5278266 2.2882570 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 227.5692542564 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.396041 1.193358 0.189590 2 C 2 1.9255 1.100 -1.373310 0.028686 -0.421162 3 C 3 1.9255 1.100 -0.803093 -1.219674 0.201951 4 C 4 1.9255 1.100 0.803659 -1.219494 0.201562 5 C 5 1.9255 1.100 1.373344 0.029416 -0.420967 6 C 6 1.9255 1.100 1.395438 1.193857 0.190241 7 H 7 1.4430 1.100 -1.685252 2.097314 -0.313312 8 H 8 1.4430 1.100 -1.638243 -0.030432 -1.462331 9 H 9 1.4430 1.100 1.638467 -0.029160 -1.462117 10 H 10 1.4430 1.100 1.113997 1.296261 1.220461 11 H 11 1.4430 1.100 1.684304 2.098145 -0.312260 12 H 12 1.4430 1.100 -1.114837 1.296296 1.219818 13 H 13 1.4430 1.100 -1.130560 -1.302179 1.230965 14 H 14 1.4430 1.100 -1.149816 -2.098717 -0.325225 15 H 15 1.4430 1.100 1.150349 -2.098072 -0.326406 16 H 16 1.4430 1.100 1.131621 -1.302678 1.230365 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000137 0.000045 Rot= 1.000000 0.000079 0.000000 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=8475833. 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. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1169. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1140 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1169. Iteration 1 A^-1*A deviation from orthogonality is 7.74D-10 for 926 923. Iteration 2 A*A^-1 deviation from unit magnitude is 5.00D-15 for 549. Iteration 2 A*A^-1 deviation from orthogonality is 4.73D-15 for 858 40. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 261. Iteration 2 A^-1*A deviation from orthogonality is 5.52D-16 for 610 100. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.668096122 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8633646. 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 4.67D-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= 2.03D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 8.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-12 2.77D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.014739888 -0.000988092 0.000411733 2 6 -0.001652072 0.000053900 -0.000528922 3 6 0.001580669 0.001243401 -0.000015905 4 6 -0.001580092 0.001237671 -0.000020413 5 6 0.001653193 0.000054939 -0.000523189 6 6 0.014738429 -0.000981535 0.000420482 7 1 -0.002203571 -0.000517582 0.000181443 8 1 -0.000276927 -0.000201441 0.000004206 9 1 0.000277050 -0.000200920 0.000004560 10 1 0.001077559 0.000190185 -0.000041181 11 1 0.002203327 -0.000516504 0.000181898 12 1 -0.001077526 0.000189639 -0.000042069 13 1 0.000035862 0.000119865 -0.000034897 14 1 0.000101430 0.000099264 0.000019807 15 1 -0.000102160 0.000099275 0.000018063 16 1 -0.000035283 0.000117935 -0.000035618 ------------------------------------------------------------------- Cartesian Forces: Max 0.014739888 RMS 0.003108741 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 = 0.000000478 at pt 69 Maximum DWI gradient std dev = 0.006734014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 4.35350 # 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 -1.422656 1.191416 0.190531 2 6 0 -1.376802 0.028543 -0.422255 3 6 0 -0.800700 -1.217288 0.201929 4 6 0 0.801267 -1.217118 0.201530 5 6 0 1.376838 0.029276 -0.422050 6 6 0 1.422050 1.191926 0.191199 7 1 0 -1.732432 2.089244 -0.311112 8 1 0 -1.643999 -0.034386 -1.462640 9 1 0 1.644227 -0.033101 -1.462418 10 1 0 1.137756 1.299750 1.220380 11 1 0 1.731478 2.090097 -0.310044 12 1 0 -1.138596 1.299775 1.219717 13 1 0 -1.129917 -1.299288 1.230439 14 1 0 -1.147957 -2.096673 -0.324515 15 1 0 1.148473 -2.096027 -0.325738 16 1 0 1.130993 -1.299832 1.229821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315250 0.000000 3 C 2.487733 1.507844 0.000000 4 C 3.278260 2.585491 1.601967 0.000000 5 C 3.092409 2.753640 2.585525 1.507857 0.000000 6 C 2.844705 3.092467 3.277963 2.487764 1.315247 7 H 1.074105 2.094114 3.473397 4.196959 3.731399 8 H 2.069917 1.075990 2.209343 3.185537 3.195675 9 H 3.692892 3.195677 3.185909 2.209343 1.075989 10 H 2.761889 3.261475 3.336215 2.736038 2.090178 11 H 3.317644 3.731487 4.196764 3.473423 2.094110 12 H 1.073152 2.090179 2.735996 3.336843 3.261438 13 H 2.714905 2.134358 1.083024 2.189721 3.283233 14 H 3.339500 2.139735 1.082150 2.202230 3.302085 15 H 4.205297 3.301534 2.202247 1.082148 2.139706 16 H 3.715853 3.283743 2.189706 1.083025 2.134396 6 7 8 9 10 6 C 0.000000 7 H 3.317868 0.000000 8 H 3.693194 2.417363 0.000000 9 H 2.069904 4.151106 3.288227 0.000000 10 H 1.073155 3.347648 4.088603 3.038159 0.000000 11 H 1.074105 3.463910 4.151596 2.417343 1.821909 12 H 2.761591 1.821906 3.038167 4.088338 2.276351 13 H 3.714660 3.771147 3.019425 4.068240 3.449266 14 H 4.205447 4.226546 2.407159 3.653689 4.375714 15 H 3.339567 5.080977 3.652508 2.406964 3.731206 16 H 2.715199 4.696755 4.068326 3.019299 2.599607 11 12 13 14 15 11 H 0.000000 12 H 3.346954 0.000000 13 H 4.695593 2.599099 0.000000 14 H 5.081377 3.731032 1.747578 0.000000 15 H 4.226556 4.376139 2.871853 2.296431 0.000000 16 H 3.771390 3.450955 2.260910 2.871329 1.747569 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): 4.5517728 3.4691191 2.2670630 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 227.1101542237 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.422656 1.191416 0.190531 2 C 2 1.9255 1.100 -1.376802 0.028543 -0.422255 3 C 3 1.9255 1.100 -0.800700 -1.217288 0.201929 4 C 4 1.9255 1.100 0.801267 -1.217118 0.201530 5 C 5 1.9255 1.100 1.376838 0.029276 -0.422050 6 C 6 1.9255 1.100 1.422050 1.191926 0.191199 7 H 7 1.4430 1.100 -1.732432 2.089244 -0.311112 8 H 8 1.4430 1.100 -1.643999 -0.034386 -1.462640 9 H 9 1.4430 1.100 1.644227 -0.033101 -1.462418 10 H 10 1.4430 1.100 1.137756 1.299750 1.220380 11 H 11 1.4430 1.100 1.731478 2.090097 -0.310044 12 H 12 1.4430 1.100 -1.138596 1.299775 1.219717 13 H 13 1.4430 1.100 -1.129917 -1.299288 1.230439 14 H 14 1.4430 1.100 -1.147957 -2.096673 -0.324515 15 H 15 1.4430 1.100 1.148473 -2.096027 -0.325738 16 H 16 1.4430 1.100 1.130993 -1.299832 1.229821 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000149 0.000080 Rot= 1.000000 0.000080 0.000000 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=8494123. 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. Inv3: Mode=1 IEnd= 4568268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1141 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 272. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-07 for 1054 931. Iteration 2 A*A^-1 deviation from unit magnitude is 6.33D-15 for 287. Iteration 2 A*A^-1 deviation from orthogonality is 5.11D-15 for 1044 951. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 141. Iteration 2 A^-1*A deviation from orthogonality is 9.49D-16 for 287 141. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.670035446 A.U. after 10 cycles NFock= 10 Conv=0.76D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8670382. 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 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 8.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-12 2.80D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.013046050 -0.001047158 0.000349986 2 6 -0.001995919 0.000082612 -0.000493858 3 6 0.000954009 0.001243890 -0.000002606 4 6 -0.000953453 0.001238377 -0.000008189 5 6 0.001997017 0.000084198 -0.000488603 6 6 0.013044556 -0.001041669 0.000358771 7 1 -0.001852245 -0.000456932 0.000147400 8 1 -0.000221792 -0.000155870 -0.000019883 9 1 0.000222014 -0.000155265 -0.000019539 10 1 0.001051261 0.000119902 -0.000006456 11 1 0.001852070 -0.000456001 0.000148076 12 1 -0.001051378 0.000119538 -0.000007388 13 1 0.000029321 0.000130601 -0.000016808 14 1 0.000065428 0.000082568 0.000039303 15 1 -0.000066160 0.000082601 0.000037395 16 1 -0.000028680 0.000128610 -0.000017602 ------------------------------------------------------------------- Cartesian Forces: Max 0.013046050 RMS 0.002761078 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 = 0.000000582 at pt 69 Maximum DWI gradient std dev = 0.006500967 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.64396 # 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 -1.449301 1.189150 0.191463 2 6 0 -1.381212 0.028441 -0.423438 3 6 0 -0.799022 -1.214595 0.201942 4 6 0 0.799590 -1.214437 0.201530 5 6 0 1.381251 0.029177 -0.423222 6 6 0 1.448691 1.189671 0.192151 7 1 0 -1.777362 2.081068 -0.309097 8 1 0 -1.649000 -0.037839 -1.463488 9 1 0 1.649235 -0.036538 -1.463256 10 1 0 1.163845 1.302080 1.220975 11 1 0 1.776402 2.081942 -0.308008 12 1 0 -1.164689 1.302098 1.220290 13 1 0 -1.129257 -1.295805 1.230203 14 1 0 -1.146507 -2.094724 -0.323288 15 1 0 1.147004 -2.094076 -0.324562 16 1 0 1.130350 -1.296402 1.229564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315289 0.000000 3 C 2.490174 1.508371 0.000000 4 C 3.291633 2.586741 1.598612 0.000000 5 C 3.120160 2.762463 2.586772 1.508384 0.000000 6 C 2.897993 3.120218 3.291323 2.490212 1.315286 7 H 1.074104 2.093630 3.475587 4.214472 3.768304 8 H 2.069841 1.076014 2.209270 3.186262 3.204538 9 H 3.720394 3.204536 3.186638 2.209266 1.076014 10 H 2.810904 3.286878 3.350362 2.739491 2.090677 11 H 3.384037 3.768384 4.214263 3.475616 2.093624 12 H 1.073427 2.090676 2.739432 3.351002 3.286833 13 H 2.712271 2.133457 1.083038 2.187519 3.285125 14 H 3.337736 2.138444 1.082238 2.199462 3.303105 15 H 4.217423 3.302534 2.199480 1.082236 2.138413 16 H 3.729641 3.285661 2.187504 1.083039 2.133498 6 7 8 9 10 6 C 0.000000 7 H 3.384266 0.000000 8 H 3.720700 2.416373 0.000000 9 H 2.069826 4.190215 3.298235 0.000000 10 H 1.073430 3.405678 4.112641 3.038519 0.000000 11 H 1.074104 3.553764 4.190702 2.416345 1.822416 12 H 2.810599 1.822412 3.038527 4.112363 2.328534 13 H 3.728400 3.767328 3.018043 4.069459 3.465172 14 H 4.217580 4.223199 2.404856 3.654016 4.388707 15 H 3.337814 5.097449 3.652794 2.404646 3.731333 16 H 2.712587 4.714824 4.069557 3.017910 2.598712 11 12 13 14 15 11 H 0.000000 12 H 3.404977 0.000000 13 H 4.713611 2.598164 0.000000 14 H 5.097859 3.731134 1.746970 0.000000 15 H 4.223215 4.389134 2.869826 2.293512 0.000000 16 H 3.767587 3.466914 2.259608 2.869277 1.746961 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): 4.5658167 3.4091632 2.2454222 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 226.6328197436 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.449301 1.189150 0.191463 2 C 2 1.9255 1.100 -1.381212 0.028441 -0.423438 3 C 3 1.9255 1.100 -0.799022 -1.214595 0.201942 4 C 4 1.9255 1.100 0.799590 -1.214437 0.201530 5 C 5 1.9255 1.100 1.381251 0.029177 -0.423222 6 C 6 1.9255 1.100 1.448691 1.189671 0.192151 7 H 7 1.4430 1.100 -1.777362 2.081068 -0.309097 8 H 8 1.4430 1.100 -1.649000 -0.037839 -1.463488 9 H 9 1.4430 1.100 1.649235 -0.036538 -1.463256 10 H 10 1.4430 1.100 1.163845 1.302080 1.220975 11 H 11 1.4430 1.100 1.776402 2.081942 -0.308008 12 H 12 1.4430 1.100 -1.164689 1.302098 1.220290 13 H 13 1.4430 1.100 -1.129257 -1.295805 1.230203 14 H 14 1.4430 1.100 -1.146507 -2.094724 -0.323288 15 H 15 1.4430 1.100 1.147004 -2.094076 -0.324562 16 H 16 1.4430 1.100 1.130350 -1.296402 1.229564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000160 0.000111 Rot= 1.000000 0.000078 0.000000 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=8504399. 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. Inv3: Mode=1 IEnd= 4597932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 354. Iteration 1 A*A^-1 deviation from orthogonality is 5.83D-15 for 1201 1055. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 5.58D-13 for 1195 1179. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.671750193 A.U. after 10 cycles NFock= 10 Conv=0.70D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8691353. 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 4.51D-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= 1.87D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-12 2.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.011533036 -0.001091992 0.000303085 2 6 -0.002093534 0.000104879 -0.000470361 3 6 0.000604258 0.001230199 0.000022001 4 6 -0.000603835 0.001224850 0.000015452 5 6 0.002094608 0.000106822 -0.000465819 6 6 0.011531480 -0.001087399 0.000312085 7 1 -0.001561560 -0.000398565 0.000116839 8 1 -0.000163567 -0.000118034 -0.000038885 9 1 0.000163868 -0.000117390 -0.000038575 10 1 0.001007360 0.000064666 0.000017670 11 1 0.001561438 -0.000397745 0.000117658 12 1 -0.001007452 0.000064363 0.000016879 13 1 0.000028605 0.000137495 -0.000005181 14 1 0.000047631 0.000071181 0.000052630 15 1 -0.000048372 0.000071225 0.000050567 16 1 -0.000027894 0.000135445 -0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.011533036 RMS 0.002453434 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 = 0.000000493 at pt 69 Maximum DWI gradient std dev = 0.006098816 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.93445 # 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 -1.475925 1.186554 0.192387 2 6 0 -1.386199 0.028385 -0.424728 3 6 0 -0.797790 -1.211609 0.202023 4 6 0 0.798360 -1.211464 0.201594 5 6 0 1.386241 0.029127 -0.424501 6 6 0 1.475311 1.187085 0.193097 7 1 0 -1.820265 2.072814 -0.307290 8 1 0 -1.652937 -0.040774 -1.464890 9 1 0 1.653180 -0.039454 -1.464650 10 1 0 1.191981 1.303312 1.222182 11 1 0 1.819301 2.073710 -0.306174 12 1 0 -1.192829 1.303324 1.221472 13 1 0 -1.128523 -1.291734 1.230221 14 1 0 -1.145271 -2.092814 -0.321578 15 1 0 1.145745 -2.092164 -0.322914 16 1 0 1.129638 -1.292390 1.229555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315385 0.000000 3 C 2.492217 1.508849 0.000000 4 C 3.304988 2.588784 1.596150 0.000000 5 C 3.148361 2.772440 2.588812 1.508863 0.000000 6 C 2.951236 3.148418 3.304664 2.492263 1.315382 7 H 1.074106 2.093297 3.477397 4.231151 3.804218 8 H 2.069840 1.076044 2.209237 3.186933 3.213082 9 H 3.747021 3.213077 3.187319 2.209230 1.076043 10 H 2.862138 3.314327 3.365226 2.742378 2.091136 11 H 3.448785 3.804292 4.230928 3.477430 2.093290 12 H 1.073683 2.091133 2.742302 3.365879 3.314273 13 H 2.709187 2.132596 1.083049 2.185725 3.287372 14 H 3.335828 2.137328 1.082323 2.197313 3.304811 15 H 4.229501 3.304215 2.197332 1.082321 2.137296 16 H 3.742972 3.287938 2.185710 1.083050 2.132640 6 7 8 9 10 6 C 0.000000 7 H 3.449018 0.000000 8 H 3.747332 2.415635 0.000000 9 H 2.069821 4.226816 3.306117 0.000000 10 H 1.073685 3.464830 4.137691 3.038880 0.000000 11 H 1.074106 3.639566 4.227304 2.415600 1.822886 12 H 2.861824 1.822884 3.038888 4.137399 2.384810 13 H 3.741674 3.763326 3.017206 4.070431 3.481245 14 H 4.229667 4.219985 2.403280 3.654344 4.402229 15 H 3.335919 5.113169 3.653072 2.403055 3.730780 16 H 2.709526 4.731640 4.070541 3.017066 2.596462 11 12 13 14 15 11 H 0.000000 12 H 3.464119 0.000000 13 H 4.730368 2.595869 0.000000 14 H 5.113594 3.730552 1.746451 0.000000 15 H 4.220007 4.402658 2.867964 2.291017 0.000000 16 H 3.763606 3.483052 2.258162 2.867386 1.746441 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): 4.5813576 3.3490580 2.2237529 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 226.1511336979 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.475925 1.186554 0.192387 2 C 2 1.9255 1.100 -1.386199 0.028385 -0.424728 3 C 3 1.9255 1.100 -0.797790 -1.211609 0.202023 4 C 4 1.9255 1.100 0.798360 -1.211464 0.201594 5 C 5 1.9255 1.100 1.386241 0.029127 -0.424501 6 C 6 1.9255 1.100 1.475311 1.187085 0.193097 7 H 7 1.4430 1.100 -1.820265 2.072814 -0.307290 8 H 8 1.4430 1.100 -1.652937 -0.040774 -1.464890 9 H 9 1.4430 1.100 1.653180 -0.039454 -1.464650 10 H 10 1.4430 1.100 1.191981 1.303312 1.222182 11 H 11 1.4430 1.100 1.819301 2.073710 -0.306174 12 H 12 1.4430 1.100 -1.192829 1.303324 1.221472 13 H 13 1.4430 1.100 -1.128523 -1.291734 1.230221 14 H 14 1.4430 1.100 -1.145271 -2.092814 -0.321578 15 H 15 1.4430 1.100 1.145745 -2.092164 -0.322914 16 H 16 1.4430 1.100 1.129638 -1.292390 1.229555 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000165 0.000134 Rot= 1.000000 0.000078 0.000000 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=8509693. 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. Inv3: Mode=1 IEnd= 4612800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1051 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1046. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-12 for 827 786. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.673265867 A.U. after 10 cycles NFock= 10 Conv=0.63D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8701939. 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 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-12 2.86D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 1.59D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.010154424 -0.001119871 0.000258062 2 6 -0.002008988 0.000134937 -0.000448722 3 6 0.000400066 0.001201001 0.000050119 4 6 -0.000399704 0.001195711 0.000042671 5 6 0.002009908 0.000137226 -0.000444797 6 6 0.010153060 -0.001116068 0.000267119 7 1 -0.001317143 -0.000348162 0.000090687 8 1 -0.000104836 -0.000085234 -0.000051988 9 1 0.000105138 -0.000084546 -0.000051730 10 1 0.000958166 0.000014687 0.000034768 11 1 0.001317080 -0.000347459 0.000091585 12 1 -0.000958327 0.000014583 0.000034052 13 1 0.000026869 0.000139832 0.000003380 14 1 0.000036784 0.000062793 0.000062286 15 1 -0.000037558 0.000062847 0.000060067 16 1 -0.000026093 0.000137724 0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010154424 RMS 0.002170878 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 = 0.000000372 at pt 68 Maximum DWI gradient std dev = 0.006060537 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.22495 # 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 -1.502499 1.183600 0.193306 2 6 0 -1.391426 0.028404 -0.426159 3 6 0 -0.796849 -1.208332 0.202207 4 6 0 0.797419 -1.208202 0.201755 5 6 0 1.391471 0.029153 -0.425922 6 6 0 1.501882 1.184141 0.194041 7 1 0 -1.861269 2.064501 -0.305698 8 1 0 -1.655371 -0.043125 -1.466905 9 1 0 1.655625 -0.041781 -1.466656 10 1 0 1.222217 1.303298 1.224037 11 1 0 1.860302 2.065418 -0.304549 12 1 0 -1.223071 1.303308 1.223300 13 1 0 -1.127739 -1.287055 1.230475 14 1 0 -1.144165 -2.090896 -0.319383 15 1 0 1.144613 -2.090243 -0.320795 16 1 0 1.128881 -1.287782 1.229775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315504 0.000000 3 C 2.493865 1.509265 0.000000 4 C 3.318194 2.591238 1.594268 0.000000 5 C 3.176673 2.782897 2.591266 1.509279 0.000000 6 C 3.004381 3.176729 3.317854 2.493919 1.315501 7 H 1.074107 2.093072 3.478849 4.246965 3.838934 8 H 2.069910 1.076075 2.209231 3.187164 3.220577 9 H 3.772370 3.220571 3.187565 2.209220 1.076074 10 H 2.915615 3.343595 3.380687 2.744657 2.091521 11 H 3.511964 3.839004 4.246727 3.478886 2.093062 12 H 1.073917 2.091515 2.744564 3.381363 3.343536 13 H 2.705605 2.131759 1.083061 2.184197 3.289752 14 H 3.333704 2.136346 1.082407 2.195560 3.306873 15 H 4.241409 3.306246 2.195580 1.082404 2.136312 16 H 3.755817 3.290351 2.184180 1.083062 2.131808 6 7 8 9 10 6 C 0.000000 7 H 3.512201 0.000000 8 H 3.772687 2.415136 0.000000 9 H 2.069888 4.260609 3.310996 0.000000 10 H 1.073919 3.525252 4.163477 3.039229 0.000000 11 H 1.074107 3.721571 4.261101 2.415093 1.823336 12 H 2.915294 1.823334 3.039238 4.163174 2.445288 13 H 3.754451 3.759097 3.016888 4.070913 3.497465 14 H 4.241584 4.216841 2.402396 3.654303 4.416159 15 H 3.333810 5.128104 3.652967 2.402151 3.729430 16 H 2.705971 4.747260 4.071033 3.016740 2.592767 11 12 13 14 15 11 H 0.000000 12 H 3.524531 0.000000 13 H 4.745920 2.592126 0.000000 14 H 5.128547 3.729171 1.745993 0.000000 15 H 4.216870 4.416598 2.866205 2.288778 0.000000 16 H 3.759398 3.499352 2.256620 2.865593 1.745983 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): 4.5984542 3.2895914 2.2024023 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 225.6762028776 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.502499 1.183600 0.193306 2 C 2 1.9255 1.100 -1.391426 0.028404 -0.426159 3 C 3 1.9255 1.100 -0.796849 -1.208332 0.202207 4 C 4 1.9255 1.100 0.797419 -1.208202 0.201755 5 C 5 1.9255 1.100 1.391471 0.029153 -0.425922 6 C 6 1.9255 1.100 1.501882 1.184141 0.194041 7 H 7 1.4430 1.100 -1.861269 2.064501 -0.305698 8 H 8 1.4430 1.100 -1.655371 -0.043125 -1.466905 9 H 9 1.4430 1.100 1.655625 -0.041781 -1.466656 10 H 10 1.4430 1.100 1.222217 1.303298 1.224037 11 H 11 1.4430 1.100 1.860302 2.065418 -0.304549 12 H 12 1.4430 1.100 -1.223071 1.303308 1.223300 13 H 13 1.4430 1.100 -1.127739 -1.287055 1.230475 14 H 14 1.4430 1.100 -1.144165 -2.090896 -0.319383 15 H 15 1.4430 1.100 1.144613 -2.090243 -0.320795 16 H 16 1.4430 1.100 1.128881 -1.287782 1.229775 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000169 0.000156 Rot= 1.000000 0.000075 0.000000 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=8514775. 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. Inv3: Mode=1 IEnd= 4627692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 860. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 860 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 5.70D-11 for 1199 1183. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.674602058 A.U. after 10 cycles NFock= 10 Conv=0.54D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8712426. 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 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 7.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 4.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-12 2.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.008936849 -0.001133521 0.000220169 2 6 -0.001797321 0.000171483 -0.000431819 3 6 0.000272385 0.001148321 0.000081906 4 6 -0.000272012 0.001143022 0.000073485 5 6 0.001798152 0.000173877 -0.000428610 6 6 0.008935556 -0.001130431 0.000229156 7 1 -0.001106904 -0.000302123 0.000068894 8 1 -0.000042791 -0.000053706 -0.000061378 9 1 0.000043104 -0.000052986 -0.000061182 10 1 0.000893630 -0.000026475 0.000044549 11 1 0.001106850 -0.000301509 0.000069896 12 1 -0.000893861 -0.000026467 0.000043668 13 1 0.000024462 0.000139840 0.000009163 14 1 0.000029044 0.000056480 0.000068174 15 1 -0.000029852 0.000056530 0.000065787 16 1 -0.000023593 0.000137664 0.000008142 ------------------------------------------------------------------- Cartesian Forces: Max 0.008936849 RMS 0.001916882 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 = 0.000000397 at pt 68 Maximum DWI gradient std dev = 0.005929986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 5.51546 # 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 -1.529047 1.180278 0.194231 2 6 0 -1.396577 0.028542 -0.427747 3 6 0 -0.796103 -1.204808 0.202515 4 6 0 0.796675 -1.204695 0.202035 5 6 0 1.396625 0.029299 -0.427502 6 6 0 1.528426 1.180827 0.194995 7 1 0 -1.900432 2.056181 -0.304328 8 1 0 -1.655849 -0.044764 -1.469578 9 1 0 1.656114 -0.043392 -1.469321 10 1 0 1.254322 1.302006 1.226478 11 1 0 1.899462 2.057121 -0.303137 12 1 0 -1.255185 1.302018 1.225710 13 1 0 -1.126947 -1.281791 1.230941 14 1 0 -1.143177 -2.088939 -0.316751 15 1 0 1.143592 -2.088281 -0.318255 16 1 0 1.128123 -1.282602 1.230199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315637 0.000000 3 C 2.495177 1.509620 0.000000 4 C 3.331238 2.593811 1.592779 0.000000 5 C 3.204819 2.793202 2.593838 1.509635 0.000000 6 C 3.057473 3.204873 3.330878 2.495240 1.315633 7 H 1.074101 2.092946 3.480012 4.261937 3.872210 8 H 2.070040 1.076107 2.209244 3.186630 3.226299 9 H 3.796054 3.226295 3.187051 2.209229 1.076107 10 H 2.971111 3.374231 3.396595 2.746356 2.091813 11 H 3.573640 3.872277 4.261682 3.480055 2.092934 12 H 1.074137 2.091806 2.746245 3.397301 3.374169 13 H 2.701525 2.130944 1.083072 2.182868 3.292082 14 H 3.331333 2.135477 1.082490 2.194095 3.309047 15 H 4.253131 3.308382 2.194116 1.082487 2.135441 16 H 3.768231 3.292719 2.182850 1.083073 2.130998 6 7 8 9 10 6 C 0.000000 7 H 3.573883 0.000000 8 H 3.796377 2.414871 0.000000 9 H 2.070015 4.291205 3.311964 0.000000 10 H 1.074139 3.586729 4.189463 3.039550 0.000000 11 H 1.074101 3.799895 4.291706 2.414820 1.823767 12 H 2.970783 1.823765 3.039561 4.189151 2.509508 13 H 3.766786 3.754649 3.017081 4.070685 3.513754 14 H 4.253318 4.213741 2.402185 3.653589 4.430357 15 H 3.331455 5.142261 3.652175 2.401917 3.727265 16 H 2.701921 4.761764 4.070816 3.016924 2.587690 11 12 13 14 15 11 H 0.000000 12 H 3.585994 0.000000 13 H 4.760344 2.586995 0.000000 14 H 5.142728 3.726973 1.745596 0.000000 15 H 4.213778 4.430812 2.864574 2.286770 0.000000 16 H 3.754975 3.515742 2.255070 2.863920 1.745586 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): 4.6170119 3.2313502 2.1815958 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 225.2151910358 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.529047 1.180278 0.194231 2 C 2 1.9255 1.100 -1.396577 0.028542 -0.427747 3 C 3 1.9255 1.100 -0.796103 -1.204808 0.202515 4 C 4 1.9255 1.100 0.796675 -1.204695 0.202035 5 C 5 1.9255 1.100 1.396625 0.029299 -0.427502 6 C 6 1.9255 1.100 1.528426 1.180827 0.194995 7 H 7 1.4430 1.100 -1.900432 2.056181 -0.304328 8 H 8 1.4430 1.100 -1.655849 -0.044764 -1.469578 9 H 9 1.4430 1.100 1.656114 -0.043392 -1.469321 10 H 10 1.4430 1.100 1.254322 1.302006 1.226478 11 H 11 1.4430 1.100 1.899462 2.057121 -0.303137 12 H 12 1.4430 1.100 -1.255185 1.302018 1.225710 13 H 13 1.4430 1.100 -1.126947 -1.281791 1.230941 14 H 14 1.4430 1.100 -1.143177 -2.088939 -0.316751 15 H 15 1.4430 1.100 1.143592 -2.088281 -0.318255 16 H 16 1.4430 1.100 1.128123 -1.282602 1.230199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000167 0.000170 Rot= 1.000000 0.000066 0.000000 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=8517137. 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. Inv3: Mode=1 IEnd= 4635147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 978 838. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 770. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-08 for 801 784. Iteration 2 A*A^-1 deviation from unit magnitude is 5.00D-15 for 5. Iteration 2 A*A^-1 deviation from orthogonality is 4.51D-15 for 934 815. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 543. Iteration 2 A^-1*A deviation from orthogonality is 5.00D-16 for 1095 870. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.675779067 A.U. after 9 cycles NFock= 9 Conv=0.98D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8717579. 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 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-12 2.81D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.007849001 -0.001136504 0.000183172 2 6 -0.001524652 0.000214366 -0.000413214 3 6 0.000190723 0.001077296 0.000115581 4 6 -0.000190211 0.001071886 0.000106161 5 6 0.001525585 0.000216718 -0.000410592 6 6 0.007847425 -0.001133942 0.000192183 7 1 -0.000931695 -0.000260239 0.000049608 8 1 0.000017271 -0.000024340 -0.000065639 9 1 -0.000016962 -0.000023584 -0.000065509 10 1 0.000842430 -0.000059227 0.000047093 11 1 0.000931619 -0.000259674 0.000050678 12 1 -0.000842672 -0.000059114 0.000046252 13 1 0.000021318 0.000137523 0.000012944 14 1 0.000022752 0.000051769 0.000071007 15 1 -0.000023597 0.000051807 0.000068432 16 1 -0.000020332 0.000135259 0.000011842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849001 RMS 0.001687577 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 = 0.000000382 at pt 69 Maximum DWI gradient std dev = 0.006243161 at pt 36 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.80596 # 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 -1.555535 1.176587 0.195136 2 6 0 -1.401363 0.028840 -0.429494 3 6 0 -0.795500 -1.201088 0.202986 4 6 0 0.796074 -1.200996 0.202471 5 6 0 1.401415 0.029605 -0.429241 6 6 0 1.554907 1.177144 0.195933 7 1 0 -1.937747 2.047887 -0.303285 8 1 0 -1.653824 -0.045533 -1.472958 9 1 0 1.654103 -0.044127 -1.472695 10 1 0 1.288652 1.299398 1.229553 11 1 0 1.936770 2.048850 -0.302046 12 1 0 -1.289527 1.299418 1.228749 13 1 0 -1.126191 -1.275977 1.231626 14 1 0 -1.142315 -2.086925 -0.313712 15 1 0 1.142692 -2.086263 -0.315328 16 1 0 1.127412 -1.276888 1.230831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315772 0.000000 3 C 2.496208 1.509909 0.000000 4 C 3.344102 2.596268 1.591574 0.000000 5 C 3.232486 2.802778 2.596295 1.509925 0.000000 6 C 3.110443 3.232537 3.343718 2.496281 1.315768 7 H 1.074092 2.092890 3.480931 4.276074 3.903758 8 H 2.070212 1.076143 2.209257 3.184989 3.229470 9 H 3.817536 3.229468 3.185438 2.209239 1.076143 10 H 3.028944 3.406308 3.413204 2.747635 2.092053 11 H 3.633763 3.903821 4.275798 3.480980 2.092877 12 H 1.074339 2.092044 2.747505 3.413949 3.406248 13 H 2.696983 2.130161 1.083082 2.181716 3.294209 14 H 3.328692 2.134707 1.082573 2.192868 3.311134 15 H 4.264645 3.310424 2.192890 1.082570 2.134669 16 H 3.780265 3.294891 2.181696 1.083083 2.130220 6 7 8 9 10 6 C 0.000000 7 H 3.634012 0.000000 8 H 3.817865 2.414778 0.000000 9 H 2.070183 4.318036 3.307928 0.000000 10 H 1.074341 3.649586 4.215516 3.039861 0.000000 11 H 1.074092 3.874518 4.318546 2.414720 1.824152 12 H 3.028608 1.824151 3.039873 4.215195 2.578179 13 H 3.778723 3.750020 3.017808 4.069501 3.530443 14 H 4.264844 4.210641 2.402660 3.651879 4.445048 15 H 3.328833 5.155623 3.650368 2.402365 3.724333 16 H 2.697413 4.775232 4.069642 3.017640 2.581327 11 12 13 14 15 11 H 0.000000 12 H 3.648832 0.000000 13 H 4.773715 2.580571 0.000000 14 H 5.156117 3.724001 1.745270 0.000000 15 H 4.210688 4.445526 2.863120 2.285007 0.000000 16 H 3.750374 3.532555 2.253603 2.862418 1.745259 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): 4.6368760 3.1748174 2.1615234 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 224.7732814021 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.555535 1.176587 0.195136 2 C 2 1.9255 1.100 -1.401363 0.028840 -0.429494 3 C 3 1.9255 1.100 -0.795500 -1.201088 0.202986 4 C 4 1.9255 1.100 0.796074 -1.200996 0.202471 5 C 5 1.9255 1.100 1.401415 0.029605 -0.429241 6 C 6 1.9255 1.100 1.554907 1.177144 0.195933 7 H 7 1.4430 1.100 -1.937747 2.047887 -0.303285 8 H 8 1.4430 1.100 -1.653824 -0.045533 -1.472958 9 H 9 1.4430 1.100 1.654103 -0.044127 -1.472695 10 H 10 1.4430 1.100 1.288652 1.299398 1.229553 11 H 11 1.4430 1.100 1.936770 2.048850 -0.302046 12 H 12 1.4430 1.100 -1.289527 1.299418 1.228749 13 H 13 1.4430 1.100 -1.126191 -1.275977 1.231626 14 H 14 1.4430 1.100 -1.142315 -2.086925 -0.313712 15 H 15 1.4430 1.100 1.142692 -2.086263 -0.315328 16 H 16 1.4430 1.100 1.127412 -1.276888 1.230831 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000159 0.000179 Rot= 1.000000 0.000057 0.000000 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=8527665. 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. Inv3: Mode=1 IEnd= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 334. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1076 871. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-09 for 1010 1007. Iteration 2 A*A^-1 deviation from unit magnitude is 4.44D-15 for 777. Iteration 2 A*A^-1 deviation from orthogonality is 5.38D-15 for 987 837. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 18. Iteration 2 A^-1*A deviation from orthogonality is 6.45D-16 for 274 220. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.676816702 A.U. after 9 cycles NFock= 9 Conv=0.81D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8738795. 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 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.74D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.47D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006890994 -0.001131073 0.000148924 2 6 -0.001218576 0.000264362 -0.000395047 3 6 0.000136549 0.000993903 0.000151221 4 6 -0.000135718 0.000988197 0.000140815 5 6 0.001219514 0.000266735 -0.000392892 6 6 0.006889094 -0.001129129 0.000158347 7 1 -0.000782598 -0.000222786 0.000030383 8 1 0.000077204 0.000003975 -0.000064459 9 1 -0.000076867 0.000004764 -0.000064368 10 1 0.000803858 -0.000087631 0.000042747 11 1 0.000782456 -0.000222246 0.000031525 12 1 -0.000804159 -0.000087423 0.000041738 13 1 0.000017476 0.000132919 0.000015747 14 1 0.000017177 0.000047448 0.000071763 15 1 -0.000018060 0.000047456 0.000068985 16 1 -0.000016356 0.000130529 0.000014570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890994 RMS 0.001484104 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 = 0.000000368 at pt 70 Maximum DWI gradient std dev = 0.007096013 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.09644 # 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 -1.581906 1.172525 0.195995 2 6 0 -1.405477 0.029351 -0.431406 3 6 0 -0.795002 -1.197235 0.203664 4 6 0 0.795581 -1.197166 0.203105 5 6 0 1.405533 0.030127 -0.431144 6 6 0 1.581269 1.173087 0.196831 7 1 0 -1.973020 2.039680 -0.302722 8 1 0 -1.648618 -0.045221 -1.477109 9 1 0 1.648912 -0.043774 -1.476840 10 1 0 1.325626 1.295365 1.233313 11 1 0 1.972034 2.040667 -0.301422 12 1 0 -1.326515 1.295400 1.232466 13 1 0 -1.125528 -1.269660 1.232543 14 1 0 -1.141604 -2.084854 -0.310288 15 1 0 1.141934 -2.084186 -0.312041 16 1 0 1.126806 -1.270689 1.231682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315904 0.000000 3 C 2.497005 1.510135 0.000000 4 C 3.356774 2.598386 1.590584 0.000000 5 C 3.259320 2.811010 2.598414 1.510153 0.000000 6 C 3.163175 3.259366 3.356358 2.497088 1.315901 7 H 1.074080 2.092866 3.481634 4.289312 3.933118 8 H 2.070419 1.076185 2.209252 3.181856 3.229173 9 H 3.836136 3.229175 3.182339 2.209231 1.076185 10 H 3.089476 3.439913 3.430786 2.748634 2.092279 11 H 3.692097 3.933175 4.289011 3.481689 2.092851 12 H 1.074521 2.092268 2.748485 3.431584 3.439855 13 H 2.692021 2.129443 1.083090 2.180748 3.295993 14 H 3.325764 2.134048 1.082658 2.191860 3.312953 15 H 4.275929 3.312188 2.191885 1.082654 2.134007 16 H 3.791973 3.296730 2.180726 1.083091 2.129508 6 7 8 9 10 6 C 0.000000 7 H 3.692358 0.000000 8 H 3.836473 2.414795 0.000000 9 H 2.070388 4.340245 3.297530 0.000000 10 H 1.074523 3.714092 4.241425 3.040187 0.000000 11 H 1.074081 3.945054 4.340771 2.414728 1.824481 12 H 3.089127 1.824480 3.040200 4.241096 2.652141 13 H 3.790312 3.745266 3.019121 4.067071 3.547889 14 H 4.276142 4.207505 2.403880 3.648811 4.460472 15 H 3.325928 5.168104 3.647183 2.403552 3.720648 16 H 2.692489 4.787679 4.067223 3.018941 2.573746 11 12 13 14 15 11 H 0.000000 12 H 3.713309 0.000000 13 H 4.786043 2.572923 0.000000 14 H 5.168631 3.720269 1.745029 0.000000 15 H 4.207564 4.460980 2.861918 2.283539 0.000000 16 H 3.745651 3.550155 2.252335 2.861157 1.745017 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): 4.6578491 3.1204768 2.1423925 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 224.3555447039 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.581906 1.172525 0.195995 2 C 2 1.9255 1.100 -1.405477 0.029351 -0.431406 3 C 3 1.9255 1.100 -0.795002 -1.197235 0.203664 4 C 4 1.9255 1.100 0.795581 -1.197166 0.203105 5 C 5 1.9255 1.100 1.405533 0.030127 -0.431144 6 C 6 1.9255 1.100 1.581269 1.173087 0.196831 7 H 7 1.4430 1.100 -1.973020 2.039680 -0.302722 8 H 8 1.4430 1.100 -1.648618 -0.045221 -1.477109 9 H 9 1.4430 1.100 1.648912 -0.043774 -1.476840 10 H 10 1.4430 1.100 1.325626 1.295365 1.233313 11 H 11 1.4430 1.100 1.972034 2.040667 -0.301422 12 H 12 1.4430 1.100 -1.326515 1.295400 1.232466 13 H 13 1.4430 1.100 -1.125528 -1.269660 1.232543 14 H 14 1.4430 1.100 -1.141604 -2.084854 -0.310288 15 H 15 1.4430 1.100 1.141934 -2.084186 -0.312041 16 H 16 1.4430 1.100 1.126806 -1.270689 1.231682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000146 0.000180 Rot= 1.000000 0.000048 0.000000 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=8506365. 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. Inv3: Mode=1 IEnd= 4605363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1005 160. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-10 for 988 983. Iteration 2 A*A^-1 deviation from unit magnitude is 5.55D-15 for 277. Iteration 2 A*A^-1 deviation from orthogonality is 3.25D-15 for 864 304. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 363. Iteration 2 A^-1*A deviation from orthogonality is 6.22D-16 for 316 169. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.677734919 A.U. after 9 cycles NFock= 9 Conv=0.99D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8696285. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.68D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.39D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006079601 -0.001127327 0.000120793 2 6 -0.000908265 0.000323405 -0.000379846 3 6 0.000099978 0.000905404 0.000187154 4 6 -0.000098834 0.000899329 0.000175682 5 6 0.000908796 0.000326044 -0.000378114 6 6 0.006077779 -0.001126179 0.000131140 7 1 -0.000656507 -0.000188447 0.000011554 8 1 0.000138138 0.000032699 -0.000056320 9 1 -0.000137843 0.000033570 -0.000056265 10 1 0.000758521 -0.000114950 0.000029627 11 1 0.000656309 -0.000187903 0.000012830 12 1 -0.000758812 -0.000114595 0.000028711 13 1 0.000013323 0.000127253 0.000017648 14 1 0.000012165 0.000043505 0.000071016 15 1 -0.000013095 0.000043482 0.000067999 16 1 -0.000012052 0.000124711 0.000016392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079601 RMS 0.001311330 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 = 0.000000315 at pt 68 Maximum DWI gradient std dev = 0.008368551 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 6.38690 # 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 -1.608115 1.168075 0.196802 2 6 0 -1.408719 0.030132 -0.433482 3 6 0 -0.794576 -1.193293 0.204571 4 6 0 0.795161 -1.193254 0.203957 5 6 0 1.408777 0.030921 -0.433213 6 6 0 1.607470 1.168641 0.197687 7 1 0 -2.006219 2.031623 -0.302618 8 1 0 -1.639920 -0.043668 -1.481993 9 1 0 1.640226 -0.042169 -1.481719 10 1 0 1.364878 1.289798 1.237606 11 1 0 2.005219 2.032637 -0.301242 12 1 0 -1.365781 1.289859 1.236705 13 1 0 -1.125008 -1.262885 1.233681 14 1 0 -1.141064 -2.082712 -0.306523 15 1 0 1.141339 -2.082036 -0.308441 16 1 0 1.126357 -1.264055 1.232740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316028 0.000000 3 C 2.497592 1.510315 0.000000 4 C 3.369223 2.600017 1.589738 0.000000 5 C 3.285069 2.817495 2.600045 1.510335 0.000000 6 C 3.215585 3.285113 3.368769 2.497685 1.316025 7 H 1.074069 2.092869 3.482155 4.301649 3.960058 8 H 2.070672 1.076233 2.209241 3.177042 3.224912 9 H 3.851473 3.224917 3.177566 2.209216 1.076232 10 H 3.152266 3.474497 3.449079 2.749282 2.092447 11 H 3.748559 3.960111 4.301317 3.482217 2.092851 12 H 1.074689 2.092434 2.749113 3.449941 3.474439 13 H 2.686648 2.128806 1.083095 2.179961 3.297352 14 H 3.322512 2.133510 1.082745 2.191049 3.314390 15 H 4.286956 3.313561 2.191076 1.082740 2.133466 16 H 3.803388 3.298154 2.179936 1.083096 2.128878 6 7 8 9 10 6 C 0.000000 7 H 3.748838 0.000000 8 H 3.851826 2.414940 0.000000 9 H 2.070637 4.357459 3.280146 0.000000 10 H 1.074691 3.779800 4.266517 3.040507 0.000000 11 H 1.074069 4.011438 4.358010 2.414864 1.824800 12 H 3.151900 1.824799 3.040521 4.266170 2.730659 13 H 3.801583 3.740392 3.021011 4.063257 3.565913 14 H 4.287185 4.204315 2.405886 3.644239 4.476371 15 H 3.322701 5.179706 3.642468 2.405520 3.716113 16 H 2.687157 4.799151 4.063423 3.020820 2.564972 11 12 13 14 15 11 H 0.000000 12 H 3.778973 0.000000 13 H 4.797371 2.564076 0.000000 14 H 5.180272 3.715681 1.744878 0.000000 15 H 4.204388 4.476920 2.861027 2.282405 0.000000 16 H 3.740812 3.568367 2.251365 2.860197 1.744866 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): 4.6798949 3.0686411 2.1243453 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 223.9664206430 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.608115 1.168075 0.196802 2 C 2 1.9255 1.100 -1.408719 0.030132 -0.433482 3 C 3 1.9255 1.100 -0.794576 -1.193293 0.204571 4 C 4 1.9255 1.100 0.795161 -1.193254 0.203957 5 C 5 1.9255 1.100 1.408777 0.030921 -0.433213 6 C 6 1.9255 1.100 1.607470 1.168641 0.197687 7 H 7 1.4430 1.100 -2.006219 2.031623 -0.302618 8 H 8 1.4430 1.100 -1.639920 -0.043668 -1.481993 9 H 9 1.4430 1.100 1.640226 -0.042169 -1.481719 10 H 10 1.4430 1.100 1.364878 1.289798 1.237606 11 H 11 1.4430 1.100 2.005219 2.032637 -0.301242 12 H 12 1.4430 1.100 -1.365781 1.289859 1.236705 13 H 13 1.4430 1.100 -1.125008 -1.262885 1.233681 14 H 14 1.4430 1.100 -1.141064 -2.082712 -0.306523 15 H 15 1.4430 1.100 1.141339 -2.082036 -0.308441 16 H 16 1.4430 1.100 1.126357 -1.264055 1.232740 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000130 0.000175 Rot= 1.000000 0.000031 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8532875. 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. Inv3: Mode=1 IEnd= 4680003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 7.80D-15 for 1011 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 671. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-11 for 1049 1011. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.678552985 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8749394. 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= 4.18D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 2.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.005395913 -0.001124277 0.000087430 2 6 -0.000620530 0.000380401 -0.000358861 3 6 0.000077216 0.000820583 0.000214318 4 6 -0.000075829 0.000814171 0.000201607 5 6 0.000620908 0.000383480 -0.000357463 6 6 0.005393972 -0.001123972 0.000098933 7 1 -0.000553267 -0.000158700 0.000000329 8 1 0.000188241 0.000059415 -0.000038386 9 1 -0.000188084 0.000060427 -0.000038365 10 1 0.000724866 -0.000137167 0.000009804 11 1 0.000553031 -0.000158142 0.000001767 12 1 -0.000725061 -0.000136620 0.000008722 13 1 0.000009145 0.000120744 0.000018331 14 1 0.000008100 0.000040833 0.000069076 15 1 -0.000009091 0.000040780 0.000065782 16 1 -0.000007704 0.000118044 0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005395913 RMS 0.001167108 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 = 0.000000547 at pt 29 Maximum DWI gradient std dev = 0.010901369 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.67735 # 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 -1.634089 1.163268 0.197515 2 6 0 -1.410936 0.031220 -0.435652 3 6 0 -0.794196 -1.189337 0.205691 4 6 0 0.794789 -1.189332 0.205009 5 6 0 1.410995 0.032026 -0.435377 6 6 0 1.633433 1.163833 0.198462 7 1 0 -2.037282 2.023794 -0.303001 8 1 0 -1.627643 -0.040761 -1.487433 9 1 0 1.627952 -0.039193 -1.487159 10 1 0 1.406411 1.282726 1.242313 11 1 0 2.036262 2.024837 -0.301527 12 1 0 -1.407323 1.282829 1.241343 13 1 0 -1.124663 -1.255832 1.234996 14 1 0 -1.140704 -2.080480 -0.302563 15 1 0 1.140913 -2.079796 -0.304683 16 1 0 1.126103 -1.257169 1.233955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316142 0.000000 3 C 2.498047 1.510447 0.000000 4 C 3.381454 2.601041 1.588985 0.000000 5 C 3.309501 2.821931 2.601070 1.510469 0.000000 6 C 3.267522 3.309546 3.380953 2.498149 1.316138 7 H 1.074051 2.092906 3.482563 4.313105 3.984379 8 H 2.070936 1.076284 2.209193 3.170450 3.216433 9 H 3.863282 3.216437 3.171021 2.209165 1.076284 10 H 3.217221 3.509882 3.468191 2.749754 2.092586 11 H 3.803001 3.984428 4.312734 3.482630 2.092886 12 H 1.074847 2.092571 2.749565 3.469131 3.509818 13 H 2.681031 2.128266 1.083097 2.179356 3.298225 14 H 3.318947 2.133077 1.082832 2.190413 3.315341 15 H 4.297708 3.314434 2.190443 1.082827 2.133030 16 H 3.814627 3.299106 2.179329 1.083098 2.128346 6 7 8 9 10 6 C 0.000000 7 H 3.803307 0.000000 8 H 3.863665 2.415175 0.000000 9 H 2.070898 4.369449 3.255596 0.000000 10 H 1.074848 3.846583 4.290526 3.040817 0.000000 11 H 1.074052 4.073544 4.370042 2.415090 1.825071 12 H 3.216824 1.825069 3.040831 4.290147 2.813734 13 H 3.812647 3.735539 3.023410 4.057984 3.584782 14 H 4.297957 4.201061 2.408626 3.638073 4.492837 15 H 3.319166 5.190412 3.636133 2.408219 3.710827 16 H 2.681582 4.809777 4.058167 3.023207 2.555329 11 12 13 14 15 11 H 0.000000 12 H 3.845686 0.000000 13 H 4.807821 2.554357 0.000000 14 H 5.191025 3.710335 1.744818 0.000000 15 H 4.201151 4.493434 2.860483 2.281618 0.000000 16 H 3.735995 3.587464 2.250767 2.859571 1.744804 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): 4.7028444 3.0195518 2.1074271 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 223.6081336325 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.634089 1.163268 0.197515 2 C 2 1.9255 1.100 -1.410936 0.031220 -0.435652 3 C 3 1.9255 1.100 -0.794196 -1.189337 0.205691 4 C 4 1.9255 1.100 0.794789 -1.189332 0.205009 5 C 5 1.9255 1.100 1.410995 0.032026 -0.435377 6 C 6 1.9255 1.100 1.633433 1.163833 0.198462 7 H 7 1.4430 1.100 -2.037282 2.023794 -0.303001 8 H 8 1.4430 1.100 -1.627643 -0.040761 -1.487433 9 H 9 1.4430 1.100 1.627952 -0.039193 -1.487159 10 H 10 1.4430 1.100 1.406411 1.282726 1.242313 11 H 11 1.4430 1.100 2.036262 2.024837 -0.301527 12 H 12 1.4430 1.100 -1.407323 1.282829 1.241343 13 H 13 1.4430 1.100 -1.124663 -1.255832 1.234996 14 H 14 1.4430 1.100 -1.140704 -2.080480 -0.302563 15 H 15 1.4430 1.100 1.140913 -2.079796 -0.304683 16 H 16 1.4430 1.100 1.126103 -1.257169 1.233955 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000111 0.000164 Rot= 1.000000 0.000007 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8546175. 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. Inv3: Mode=1 IEnd= 4717548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1078. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1113 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 784. Iteration 1 A^-1*A deviation from orthogonality is 8.09D-08 for 798 791. Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 79. Iteration 2 A*A^-1 deviation from orthogonality is 3.87D-15 for 825 682. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 166. Iteration 2 A^-1*A deviation from orthogonality is 5.59D-16 for 321 174. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.679295274 A.U. after 10 cycles NFock= 10 Conv=0.46D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8776088. 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= 4.15D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 3.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004908897 -0.001119580 0.000057801 2 6 -0.000376860 0.000430764 -0.000333814 3 6 0.000063425 0.000746442 0.000237327 4 6 -0.000061695 0.000739558 0.000223230 5 6 0.000376921 0.000434368 -0.000332250 6 6 0.004906946 -0.001120025 0.000070514 7 1 -0.000477022 -0.000134715 -0.000011029 8 1 0.000231732 0.000083375 -0.000013390 9 1 -0.000231741 0.000084607 -0.000013300 10 1 0.000703987 -0.000157158 -0.000018570 11 1 0.000476718 -0.000134099 -0.000009296 12 1 -0.000704090 -0.000156412 -0.000019795 13 1 0.000005457 0.000113928 0.000018178 14 1 0.000004972 0.000039019 0.000065663 15 1 -0.000006034 0.000038943 0.000062043 16 1 -0.000003819 0.000110984 0.000016689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908897 RMS 0.001065377 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 = 0.000000569 at pt 70 Maximum DWI gradient std dev = 0.014626679 at pt 17 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.96780 # 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 -1.659779 1.158176 0.198061 2 6 0 -1.412125 0.032618 -0.437806 3 6 0 -0.793843 -1.185437 0.207009 4 6 0 0.794448 -1.185470 0.206247 5 6 0 1.412185 0.033443 -0.437524 6 6 0 1.659113 1.158739 0.199082 7 1 0 -2.066374 2.016192 -0.303977 8 1 0 -1.612062 -0.036539 -1.493150 9 1 0 1.612370 -0.034887 -1.492874 10 1 0 1.449954 1.274348 1.247169 11 1 0 2.065330 2.017269 -0.302384 12 1 0 -1.450872 1.274509 1.246116 13 1 0 -1.124512 -1.248729 1.236448 14 1 0 -1.140506 -2.078143 -0.298575 15 1 0 1.140638 -2.077449 -0.300930 16 1 0 1.126059 -1.250261 1.235291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316260 0.000000 3 C 2.498489 1.510535 0.000000 4 C 3.393520 2.601443 1.588291 0.000000 5 C 3.332560 2.824310 2.601471 1.510559 0.000000 6 C 3.318892 3.332608 3.392966 2.498602 1.316256 7 H 1.074036 2.092969 3.482940 4.323803 4.006183 8 H 2.071187 1.076340 2.209070 3.162164 3.203953 9 H 3.871643 3.203950 3.162788 2.209039 1.076340 10 H 3.283986 3.545777 3.488137 2.750257 2.092717 11 H 3.855505 4.006229 4.323387 3.483013 2.092947 12 H 1.074987 2.092699 2.750048 3.489167 3.545699 13 H 2.675435 2.127839 1.083094 2.178927 3.298633 14 H 3.315125 2.132715 1.082920 2.189922 3.315770 15 H 4.308201 3.314772 2.189955 1.082914 2.132665 16 H 3.825874 3.299608 2.178897 1.083095 2.127927 6 7 8 9 10 6 C 0.000000 7 H 3.855846 0.000000 8 H 3.872070 2.415416 0.000000 9 H 2.071145 4.376478 3.224433 0.000000 10 H 1.074989 3.914199 4.313203 3.041104 0.000000 11 H 1.074036 4.131704 4.377129 2.415322 1.825304 12 H 3.283548 1.825302 3.041119 4.312775 2.900826 13 H 3.823689 3.730915 3.026188 4.051313 3.604707 14 H 4.308472 4.197719 2.411954 3.630368 4.509879 15 H 3.315379 5.200272 3.628231 2.411498 3.704974 16 H 2.676034 4.819823 4.051521 3.025974 2.545330 11 12 13 14 15 11 H 0.000000 12 H 3.913211 0.000000 13 H 4.817659 2.544275 0.000000 14 H 5.200942 3.704413 1.744843 0.000000 15 H 4.197829 4.510531 2.860282 2.281145 0.000000 16 H 3.731411 3.607652 2.250572 2.859275 1.744829 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): 4.7265172 2.9731931 2.0915279 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 223.2790707376 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.659779 1.158176 0.198061 2 C 2 1.9255 1.100 -1.412125 0.032618 -0.437806 3 C 3 1.9255 1.100 -0.793843 -1.185437 0.207009 4 C 4 1.9255 1.100 0.794448 -1.185470 0.206247 5 C 5 1.9255 1.100 1.412185 0.033443 -0.437524 6 C 6 1.9255 1.100 1.659113 1.158739 0.199082 7 H 7 1.4430 1.100 -2.066374 2.016192 -0.303977 8 H 8 1.4430 1.100 -1.612062 -0.036539 -1.493150 9 H 9 1.4430 1.100 1.612370 -0.034887 -1.492874 10 H 10 1.4430 1.100 1.449954 1.274348 1.247169 11 H 11 1.4430 1.100 2.065330 2.017269 -0.302384 12 H 12 1.4430 1.100 -1.450872 1.274509 1.246116 13 H 13 1.4430 1.100 -1.124512 -1.248729 1.236448 14 H 14 1.4430 1.100 -1.140506 -2.078143 -0.298575 15 H 15 1.4430 1.100 1.140638 -2.077449 -0.300930 16 H 16 1.4430 1.100 1.126059 -1.250261 1.235291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000094 0.000141 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8556775. 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. Inv3: Mode=1 IEnd= 4747692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1080. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 791 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-12 for 815 792. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.679984186 A.U. after 10 cycles NFock= 10 Conv=0.38D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8797478. 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= 4.12D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.24D-07. 22 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= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004473682 -0.001130133 0.000029843 2 6 -0.000183388 0.000485465 -0.000311450 3 6 0.000056769 0.000691946 0.000260044 4 6 -0.000054661 0.000684476 0.000244456 5 6 0.000183154 0.000489472 -0.000309971 6 6 0.004471630 -0.001130761 0.000043860 7 1 -0.000425079 -0.000119048 -0.000020738 8 1 0.000268132 0.000104453 0.000015343 9 1 -0.000268313 0.000105859 0.000015527 10 1 0.000696824 -0.000176358 -0.000050906 11 1 0.000424696 -0.000118368 -0.000018846 12 1 -0.000696753 -0.000175373 -0.000051885 13 1 0.000002469 0.000107996 0.000018284 14 1 0.000002595 0.000037826 0.000061875 15 1 -0.000003754 0.000037734 0.000057896 16 1 -0.000000638 0.000104811 0.000016667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473682 RMS 0.000979076 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 = 0.000000180 at pt 15 Maximum DWI gradient std dev = 0.018980843 at pt 17 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 7.25825 # 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 -1.685031 1.152768 0.198412 2 6 0 -1.412265 0.034332 -0.439946 3 6 0 -0.793497 -1.181558 0.208543 4 6 0 0.794116 -1.181637 0.207687 5 6 0 1.412323 0.035181 -0.439656 6 6 0 1.684352 1.153326 0.199517 7 1 0 -2.093721 2.008717 -0.305442 8 1 0 -1.593270 -0.030966 -1.499004 9 1 0 1.593565 -0.029210 -1.498729 10 1 0 1.495483 1.264524 1.252050 11 1 0 2.092643 2.009833 -0.303712 12 1 0 -1.496400 1.264756 1.250901 13 1 0 -1.124549 -1.241510 1.238051 14 1 0 -1.140453 -2.075685 -0.294513 15 1 0 1.140497 -2.074978 -0.297145 16 1 0 1.126225 -1.243270 1.236757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316359 0.000000 3 C 2.498802 1.510562 0.000000 4 C 3.405246 2.601177 1.587613 0.000000 5 C 3.354062 2.824588 2.601203 1.510589 0.000000 6 C 3.369384 3.354117 3.404629 2.498927 1.316355 7 H 1.074032 2.093005 3.483190 4.333735 4.025568 8 H 2.071440 1.076397 2.208895 3.152214 3.187505 9 H 3.876409 3.187487 3.152895 2.208860 1.076397 10 H 3.352360 3.582070 3.508796 2.750693 2.092861 11 H 3.906086 4.025611 4.333264 3.483271 2.092980 12 H 1.075108 2.092842 2.750461 3.509928 3.581969 13 H 2.669749 2.127493 1.083087 2.178648 3.298539 14 H 3.310959 2.132417 1.083009 2.189540 3.315643 15 H 4.318278 3.314539 2.189577 1.083002 2.132362 16 H 3.836968 3.299626 2.178615 1.083088 2.127593 6 7 8 9 10 6 C 0.000000 7 H 3.906471 0.000000 8 H 3.876897 2.415646 0.000000 9 H 2.071394 4.378716 3.186836 0.000000 10 H 1.075110 3.982712 4.334396 3.041406 0.000000 11 H 1.074032 4.186364 4.379445 2.415541 1.825509 12 H 3.351867 1.825507 3.041424 4.333901 2.991883 13 H 3.834543 3.726344 3.029289 4.043239 3.625600 14 H 4.318577 4.194184 2.415930 3.621195 4.527363 15 H 3.311253 5.209298 3.618830 2.415417 3.698417 16 H 2.670402 4.829270 4.043480 3.029065 2.534880 11 12 13 14 15 11 H 0.000000 12 H 3.981606 0.000000 13 H 4.826861 2.533734 0.000000 14 H 5.210034 3.697776 1.744951 0.000000 15 H 4.194318 4.528078 2.860407 2.280952 0.000000 16 H 3.726887 3.628850 2.250775 2.859289 1.744935 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): 4.7512354 2.9296366 2.0767616 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 222.9834376365 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.685031 1.152768 0.198412 2 C 2 1.9255 1.100 -1.412265 0.034332 -0.439946 3 C 3 1.9255 1.100 -0.793497 -1.181558 0.208543 4 C 4 1.9255 1.100 0.794116 -1.181637 0.207687 5 C 5 1.9255 1.100 1.412323 0.035181 -0.439656 6 C 6 1.9255 1.100 1.684352 1.153326 0.199517 7 H 7 1.4430 1.100 -2.093721 2.008717 -0.305442 8 H 8 1.4430 1.100 -1.593270 -0.030966 -1.499004 9 H 9 1.4430 1.100 1.593565 -0.029210 -1.498729 10 H 10 1.4430 1.100 1.495483 1.264524 1.252050 11 H 11 1.4430 1.100 2.092643 2.009833 -0.303712 12 H 12 1.4430 1.100 -1.496400 1.264756 1.250901 13 H 13 1.4430 1.100 -1.124549 -1.241510 1.238051 14 H 14 1.4430 1.100 -1.140453 -2.075685 -0.294513 15 H 15 1.4430 1.100 1.140497 -2.074978 -0.297145 16 H 16 1.4430 1.100 1.126225 -1.243270 1.236757 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000083 0.000124 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8605369. 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. Inv3: Mode=1 IEnd= 4884528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 899. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 893 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 540. Iteration 1 A^-1*A deviation from orthogonality is 6.46D-13 for 874 800. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.680625573 A.U. after 10 cycles NFock= 10 Conv=0.33D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8894839. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 4.06D-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= 1.06D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004061148 -0.001130246 0.000000158 2 6 -0.000018605 0.000532104 -0.000286106 3 6 0.000054097 0.000636679 0.000273810 4 6 -0.000051530 0.000628614 0.000256679 5 6 0.000017844 0.000536706 -0.000284898 6 6 0.004059110 -0.001131450 0.000015466 7 1 -0.000370980 -0.000105851 -0.000023361 8 1 0.000294692 0.000123556 0.000050564 9 1 -0.000295070 0.000125153 0.000050932 10 1 0.000679220 -0.000191296 -0.000089555 11 1 0.000370502 -0.000105093 -0.000021324 12 1 -0.000678944 -0.000190153 -0.000090648 13 1 -0.000001148 0.000101001 0.000018492 14 1 0.000000705 0.000036410 0.000058712 15 1 -0.000001958 0.000036295 0.000054355 16 1 0.000003214 0.000097569 0.000016724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061148 RMS 0.000898585 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 = 0.000000128 at pt 23 Maximum DWI gradient std dev = 0.024404907 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.54871 # 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 -1.709794 1.147062 0.198543 2 6 0 -1.411409 0.036368 -0.442016 3 6 0 -0.793150 -1.177724 0.210266 4 6 0 0.793788 -1.177856 0.209298 5 6 0 1.411461 0.037248 -0.441719 6 6 0 1.709103 1.147612 0.199748 7 1 0 -2.119263 2.001441 -0.307332 8 1 0 -1.571506 -0.024018 -1.504782 9 1 0 1.571768 -0.022132 -1.504509 10 1 0 1.542778 1.253267 1.256760 11 1 0 2.118140 2.002604 -0.305440 12 1 0 -1.543676 1.253595 1.255496 13 1 0 -1.124782 -1.234281 1.239772 14 1 0 -1.140532 -2.073110 -0.290447 15 1 0 1.140472 -2.072386 -0.293408 16 1 0 1.126614 -1.236307 1.238315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316431 0.000000 3 C 2.499000 1.510541 0.000000 4 C 3.416619 2.600278 1.586939 0.000000 5 C 3.373997 2.822870 2.600298 1.510569 0.000000 6 C 3.418897 3.374066 3.415929 2.499138 1.316427 7 H 1.074028 2.093014 3.483327 4.342891 4.042539 8 H 2.071682 1.076451 2.208679 3.140705 3.167324 9 H 3.877635 3.167279 3.141447 2.208639 1.076451 10 H 3.422035 3.618550 3.530075 2.751095 2.093031 11 H 3.954621 4.042580 4.342355 3.483416 2.092987 12 H 1.075218 2.093009 2.750837 3.531320 3.618408 13 H 2.664056 2.127233 1.083080 2.178525 3.297988 14 H 3.306460 2.132192 1.083099 2.189251 3.314990 15 H 4.327918 3.313763 2.189293 1.083091 2.132132 16 H 3.847959 3.299208 2.178489 1.083081 2.127344 6 7 8 9 10 6 C 0.000000 7 H 3.955065 0.000000 8 H 3.878212 2.415865 0.000000 9 H 2.071631 4.376276 3.143274 0.000000 10 H 1.075221 4.051751 4.353887 3.041725 0.000000 11 H 1.074029 4.237404 4.377111 2.415750 1.825654 12 H 3.421463 1.825652 3.041743 4.353286 3.086454 13 H 3.845252 3.721884 3.032635 4.033828 3.647473 14 H 4.328251 4.190484 2.420563 3.610683 4.545194 15 H 3.306801 5.217483 3.608055 2.419985 3.691184 16 H 2.664766 4.838156 4.034114 3.032403 2.524185 11 12 13 14 15 11 H 0.000000 12 H 4.050486 0.000000 13 H 4.835457 2.522944 0.000000 14 H 5.218296 3.690451 1.745123 0.000000 15 H 4.190647 4.545976 2.860845 2.281006 0.000000 16 H 3.722478 3.651076 2.251398 2.859599 1.745106 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): 4.7770201 2.8887965 2.0630607 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 222.7204788959 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.709794 1.147062 0.198543 2 C 2 1.9255 1.100 -1.411409 0.036368 -0.442016 3 C 3 1.9255 1.100 -0.793150 -1.177724 0.210266 4 C 4 1.9255 1.100 0.793788 -1.177856 0.209298 5 C 5 1.9255 1.100 1.411461 0.037248 -0.441719 6 C 6 1.9255 1.100 1.709103 1.147612 0.199748 7 H 7 1.4430 1.100 -2.119263 2.001441 -0.307332 8 H 8 1.4430 1.100 -1.571506 -0.024018 -1.504782 9 H 9 1.4430 1.100 1.571768 -0.022132 -1.504509 10 H 10 1.4430 1.100 1.542778 1.253267 1.256760 11 H 11 1.4430 1.100 2.118140 2.002604 -0.305440 12 H 12 1.4430 1.100 -1.543676 1.253595 1.255496 13 H 13 1.4430 1.100 -1.124782 -1.234281 1.239772 14 H 14 1.4430 1.100 -1.140532 -2.073110 -0.290447 15 H 15 1.4430 1.100 1.140472 -2.072386 -0.293408 16 H 16 1.4430 1.100 1.126614 -1.236307 1.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000071 0.000106 Rot= 1.000000 -0.000044 0.000000 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=8602541. 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. Inv3: Mode=1 IEnd= 4876875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1166. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 1166 86. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-07 for 969 951. Iteration 2 A*A^-1 deviation from unit magnitude is 4.33D-15 for 259. Iteration 2 A*A^-1 deviation from orthogonality is 4.44D-15 for 1166 86. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 2. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 1027 890. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.681221677 A.U. after 10 cycles NFock= 10 Conv=0.28D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8889336. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 4.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 3.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.003705433 -0.001116949 -0.000025513 2 6 0.000118482 0.000569930 -0.000253947 3 6 0.000051853 0.000580033 0.000280038 4 6 -0.000048805 0.000571334 0.000261172 5 6 -0.000119940 0.000575473 -0.000252861 6 6 0.003703642 -0.001118670 -0.000008595 7 1 -0.000321458 -0.000092742 -0.000025850 8 1 0.000310529 0.000138831 0.000089062 9 1 -0.000311199 0.000140711 0.000089787 10 1 0.000642734 -0.000204198 -0.000133112 11 1 0.000320871 -0.000091890 -0.000023552 12 1 -0.000642234 -0.000202728 -0.000133849 13 1 -0.000003930 0.000093202 0.000017798 14 1 -0.000000826 0.000034148 0.000054172 15 1 -0.000000537 0.000034017 0.000049394 16 1 0.000006250 0.000089499 0.000015857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705433 RMS 0.000829360 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 = 0.000000184 at pt 23 Maximum DWI gradient std dev = 0.030640015 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 7.83917 # 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 -1.734161 1.141082 0.198433 2 6 0 -1.409707 0.038718 -0.443950 3 6 0 -0.792788 -1.173945 0.212139 4 6 0 0.793449 -1.174138 0.211039 5 6 0 1.409746 0.039637 -0.443645 6 6 0 1.733460 1.141620 0.199757 7 1 0 -2.143348 1.994335 -0.309556 8 1 0 -1.547441 -0.015855 -1.510202 9 1 0 1.547647 -0.013805 -1.509933 10 1 0 1.590992 1.240767 1.260968 11 1 0 2.142170 1.995554 -0.307470 12 1 0 -1.591853 1.241219 1.259569 13 1 0 -1.125195 -1.227157 1.241566 14 1 0 -1.140720 -2.070400 -0.286476 15 1 0 1.140539 -2.069655 -0.289824 16 1 0 1.127215 -1.229492 1.239914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316485 0.000000 3 C 2.499144 1.510494 0.000000 4 C 3.427713 2.598832 1.586238 0.000000 5 C 3.392580 2.819453 2.598844 1.510524 0.000000 6 C 3.467621 3.392675 3.426940 2.499296 1.316480 7 H 1.074023 2.093019 3.483414 4.351438 4.057499 8 H 2.071907 1.076495 2.208423 3.127948 3.144135 9 H 3.875892 3.144045 3.128752 2.208377 1.076496 10 H 3.492215 3.654568 3.551519 2.751398 2.093148 11 H 4.001500 4.057545 4.350827 3.483511 2.092988 12 H 1.075309 2.093123 2.751114 3.552891 3.654359 13 H 2.658481 2.127052 1.083072 2.178530 3.297064 14 H 3.301655 2.132025 1.083193 2.189023 3.313886 15 H 4.337180 3.312514 2.189068 1.083184 2.131959 16 H 3.858987 3.298444 2.178491 1.083074 2.127177 6 7 8 9 10 6 C 0.000000 7 H 4.002019 0.000000 8 H 3.876598 2.416095 0.000000 9 H 2.071852 4.370009 3.095089 0.000000 10 H 1.075312 4.120644 4.371298 3.041993 0.000000 11 H 1.074024 4.285519 4.370991 2.415968 1.825787 12 H 3.491537 1.825783 3.042012 4.370548 3.182846 13 H 3.855953 3.717610 3.036078 4.023313 3.669973 14 H 4.337557 4.186629 2.425713 3.599131 4.562967 15 H 3.302050 5.224971 3.596201 2.425061 3.683309 16 H 2.659254 4.846700 4.023660 3.035838 2.513506 11 12 13 14 15 11 H 0.000000 12 H 4.119170 0.000000 13 H 4.843661 2.512165 0.000000 14 H 5.225878 3.682472 1.745340 0.000000 15 H 4.186825 4.563823 2.861557 2.281262 0.000000 16 H 3.718260 3.673981 2.252412 2.860162 1.745323 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): 4.8039991 2.8502972 2.0502014 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 222.4862990564 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.734161 1.141082 0.198433 2 C 2 1.9255 1.100 -1.409707 0.038718 -0.443950 3 C 3 1.9255 1.100 -0.792788 -1.173945 0.212139 4 C 4 1.9255 1.100 0.793449 -1.174138 0.211039 5 C 5 1.9255 1.100 1.409746 0.039637 -0.443645 6 C 6 1.9255 1.100 1.733460 1.141620 0.199757 7 H 7 1.4430 1.100 -2.143348 1.994335 -0.309556 8 H 8 1.4430 1.100 -1.547441 -0.015855 -1.510202 9 H 9 1.4430 1.100 1.547647 -0.013805 -1.509933 10 H 10 1.4430 1.100 1.590992 1.240767 1.260968 11 H 11 1.4430 1.100 2.142170 1.995554 -0.307470 12 H 12 1.4430 1.100 -1.591853 1.241219 1.259569 13 H 13 1.4430 1.100 -1.125195 -1.227157 1.241566 14 H 14 1.4430 1.100 -1.140720 -2.070400 -0.286476 15 H 15 1.4430 1.100 1.140539 -2.069655 -0.289824 16 H 16 1.4430 1.100 1.127215 -1.229492 1.239914 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000062 0.000085 Rot= 1.000000 -0.000062 -0.000001 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=8610643. 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. Inv3: Mode=1 IEnd= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 887 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 283. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-11 for 1013 993. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.681774813 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8905652. 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= 4.04D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 3.45D-07. 23 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= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.003375222 -0.001098545 -0.000050156 2 6 0.000198340 0.000597377 -0.000214644 3 6 0.000051797 0.000529824 0.000276271 4 6 -0.000048347 0.000520594 0.000255430 5 6 -0.000200660 0.000604009 -0.000213752 6 6 0.003373857 -0.001100755 -0.000031375 7 1 -0.000282975 -0.000082348 -0.000026116 8 1 0.000310112 0.000147801 0.000124535 9 1 -0.000311132 0.000150027 0.000125725 10 1 0.000600785 -0.000209239 -0.000172517 11 1 0.000282311 -0.000081390 -0.000023531 12 1 -0.000599987 -0.000207554 -0.000172872 13 1 -0.000005851 0.000085016 0.000016495 14 1 -0.000001769 0.000032161 0.000048720 15 1 0.000000282 0.000032046 0.000043475 16 1 0.000008460 0.000080976 0.000014310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375222 RMS 0.000765391 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 = 0.000000133 at pt 75 Maximum DWI gradient std dev = 0.037131726 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 8.12966 # 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 -1.758231 1.134853 0.198074 2 6 0 -1.407439 0.041346 -0.445681 3 6 0 -0.792407 -1.170197 0.214106 4 6 0 0.793096 -1.170461 0.212847 5 6 0 1.407458 0.042317 -0.445366 6 6 0 1.757522 1.135375 0.199537 7 1 0 -2.166458 1.987298 -0.312029 8 1 0 -1.521957 -0.006688 -1.515019 9 1 0 1.522074 -0.004432 -1.514752 10 1 0 1.639689 1.227260 1.264479 11 1 0 2.165214 1.988586 -0.309713 12 1 0 -1.640486 1.227868 1.262923 13 1 0 -1.125740 -1.220217 1.243386 14 1 0 -1.140977 -2.067541 -0.282676 15 1 0 1.140653 -2.066767 -0.286489 16 1 0 1.127989 -1.222920 1.241500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316523 0.000000 3 C 2.499266 1.510437 0.000000 4 C 3.438599 2.597016 1.585504 0.000000 5 C 3.410167 2.814898 2.597018 1.510468 0.000000 6 C 3.515753 3.410305 3.437734 2.499434 1.316518 7 H 1.074019 2.093013 3.483477 4.359575 4.071070 8 H 2.072107 1.076524 2.208137 3.114379 3.118979 9 H 3.871969 3.118823 3.115250 2.208083 1.076526 10 H 3.562529 3.689990 3.572978 2.751675 2.093225 11 H 4.047237 4.071128 4.358879 3.483584 2.092979 12 H 1.075369 2.093197 2.751358 3.574488 3.689682 13 H 2.653126 2.126932 1.083065 2.178628 3.295902 14 H 3.296582 2.131895 1.083291 2.188820 3.312475 15 H 4.346114 3.310930 2.188871 1.083281 2.131821 16 H 3.870154 3.297475 2.178586 1.083066 2.127074 6 7 8 9 10 6 C 0.000000 7 H 4.047850 0.000000 8 H 3.872853 2.416309 0.000000 9 H 2.072047 4.361055 3.044032 0.000000 10 H 1.075374 4.189247 4.386826 3.042206 0.000000 11 H 1.074020 4.331673 4.362237 2.416168 1.825890 12 H 3.561714 1.825884 3.042226 4.385867 3.280176 13 H 3.866734 3.713564 3.039479 4.012029 3.692992 14 H 4.346549 4.182606 2.431240 3.586958 4.580557 15 H 3.297039 5.231929 3.583672 2.430502 3.674936 16 H 2.653969 4.855134 4.012459 3.039233 2.503147 11 12 13 14 15 11 H 0.000000 12 H 4.187509 0.000000 13 H 4.851692 2.501693 0.000000 14 H 5.232953 3.673977 1.745581 0.000000 15 H 4.182841 4.581488 2.862464 2.281633 0.000000 16 H 3.714279 3.697469 2.253731 2.860892 1.745563 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): 4.8323718 2.8135620 2.0378718 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 222.2740986483 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.758231 1.134853 0.198074 2 C 2 1.9255 1.100 -1.407439 0.041346 -0.445681 3 C 3 1.9255 1.100 -0.792407 -1.170197 0.214106 4 C 4 1.9255 1.100 0.793096 -1.170461 0.212847 5 C 5 1.9255 1.100 1.407458 0.042317 -0.445366 6 C 6 1.9255 1.100 1.757522 1.135375 0.199537 7 H 7 1.4430 1.100 -2.166458 1.987298 -0.312029 8 H 8 1.4430 1.100 -1.521957 -0.006688 -1.515019 9 H 9 1.4430 1.100 1.522074 -0.004432 -1.514752 10 H 10 1.4430 1.100 1.639689 1.227260 1.264479 11 H 11 1.4430 1.100 2.165214 1.988586 -0.309713 12 H 12 1.4430 1.100 -1.640486 1.227868 1.262923 13 H 13 1.4430 1.100 -1.125740 -1.220217 1.243386 14 H 14 1.4430 1.100 -1.140977 -2.067541 -0.282676 15 H 15 1.4430 1.100 1.140653 -2.066767 -0.286489 16 H 16 1.4430 1.100 1.127989 -1.222920 1.241500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000060 0.000063 Rot= 1.000000 -0.000079 -0.000001 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=8602417. 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. Inv3: Mode=1 IEnd= 4876875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1209 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-13 for 822 799. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.682288063 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8889268. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.92D-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= 1.07D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 3.45D-07. 22 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 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.003105696 -0.001063890 -0.000081774 2 6 0.000219027 0.000605792 -0.000165375 3 6 0.000050194 0.000486294 0.000263708 4 6 -0.000046337 0.000476378 0.000240529 5 6 -0.000221903 0.000614086 -0.000164170 6 6 0.003104457 -0.001067053 -0.000060019 7 1 -0.000254457 -0.000074902 -0.000025158 8 1 0.000294931 0.000151028 0.000153210 9 1 -0.000296245 0.000153663 0.000155074 10 1 0.000558319 -0.000210293 -0.000200510 11 1 0.000253720 -0.000073817 -0.000022200 12 1 -0.000557277 -0.000208267 -0.000200389 13 1 -0.000006918 0.000076608 0.000014828 14 1 -0.000001899 0.000031127 0.000042844 15 1 0.000000252 0.000031053 0.000037023 16 1 0.000009831 0.000072192 0.000012379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105696 RMS 0.000711100 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 = 0.000000255 at pt 72 Maximum DWI gradient std dev = 0.042933553 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.42017 # 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 -1.782216 1.128451 0.197440 2 6 0 -1.405045 0.044178 -0.447113 3 6 0 -0.792024 -1.166464 0.216095 4 6 0 0.792748 -1.166809 0.214646 5 6 0 1.405037 0.045215 -0.446783 6 6 0 1.781501 1.128949 0.199077 7 1 0 -2.189213 1.980232 -0.314732 8 1 0 -1.496233 0.003143 -1.518996 9 1 0 1.496233 0.005663 -1.518722 10 1 0 1.688410 1.213076 1.267137 11 1 0 2.187889 1.981603 -0.312128 12 1 0 -1.689121 1.213885 1.265391 13 1 0 -1.126354 -1.213611 1.245180 14 1 0 -1.141241 -2.064518 -0.279165 15 1 0 1.140749 -2.063706 -0.283535 16 1 0 1.128876 -1.216750 1.243014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316568 0.000000 3 C 2.499492 1.510395 0.000000 4 C 3.449485 2.595132 1.584773 0.000000 5 C 3.427390 2.810082 2.595121 1.510426 0.000000 6 C 3.563717 3.427589 3.448513 2.499676 1.316563 7 H 1.074010 2.093024 3.483620 4.367630 4.084159 8 H 2.072258 1.076537 2.207811 3.100602 3.093344 9 H 3.867052 3.093097 3.101547 2.207747 1.076539 10 H 3.632720 3.724841 3.594364 2.752054 2.093256 11 H 4.092586 4.084240 4.366833 3.483735 2.092985 12 H 1.075400 2.093223 2.751702 3.596031 3.724398 13 H 2.648238 2.126865 1.083058 2.178794 3.294741 14 H 3.291360 2.131760 1.083391 2.188617 3.310982 15 H 4.354874 3.309230 2.188673 1.083381 2.131677 16 H 3.881707 3.296548 2.178750 1.083059 2.127025 6 7 8 9 10 6 C 0.000000 7 H 4.093317 0.000000 8 H 3.868172 2.416475 0.000000 9 H 2.072193 4.350980 2.992467 0.000000 10 H 1.075405 4.257557 4.400957 3.042333 0.000000 11 H 1.074011 4.377103 4.352423 2.416319 1.825977 12 H 3.631729 1.825971 3.042353 4.399724 3.377531 13 H 3.877827 3.709936 3.042691 4.000468 3.716475 14 H 4.355384 4.178459 2.436888 3.574692 4.597891 15 H 3.291888 5.238612 3.570981 2.436052 3.666309 16 H 2.649157 4.863844 4.001004 3.042439 2.493535 11 12 13 14 15 11 H 0.000000 12 H 4.255487 0.000000 13 H 4.859918 2.491957 0.000000 14 H 5.239780 3.665209 1.745821 0.000000 15 H 4.178737 4.598907 2.863457 2.281995 0.000000 16 H 3.710720 3.721504 2.255233 2.861673 1.745802 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): 4.8622138 2.7777120 2.0255510 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 222.0709327552 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.782216 1.128451 0.197440 2 C 2 1.9255 1.100 -1.405045 0.044178 -0.447113 3 C 3 1.9255 1.100 -0.792024 -1.166464 0.216095 4 C 4 1.9255 1.100 0.792748 -1.166809 0.214646 5 C 5 1.9255 1.100 1.405037 0.045215 -0.446783 6 C 6 1.9255 1.100 1.781501 1.128949 0.199077 7 H 7 1.4430 1.100 -2.189213 1.980232 -0.314732 8 H 8 1.4430 1.100 -1.496233 0.003143 -1.518996 9 H 9 1.4430 1.100 1.496233 0.005663 -1.518722 10 H 10 1.4430 1.100 1.688410 1.213076 1.267137 11 H 11 1.4430 1.100 2.187889 1.981603 -0.312128 12 H 12 1.4430 1.100 -1.689121 1.213885 1.265391 13 H 13 1.4430 1.100 -1.126354 -1.213611 1.245180 14 H 14 1.4430 1.100 -1.141241 -2.064518 -0.279165 15 H 15 1.4430 1.100 1.140749 -2.063706 -0.283535 16 H 16 1.4430 1.100 1.128876 -1.216750 1.243014 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000067 0.000038 Rot= 1.000000 -0.000090 0.000000 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=8626691. 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. Inv3: Mode=1 IEnd= 4945968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 815 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1072. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-13 for 826 803. Error on total polarization charges = 0.00537 SCF Done: E(RHF) = -231.682768759 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8938290. 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= 4.07D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-08 4.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 4.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 3.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002917435 -0.001036453 -0.000117183 2 6 0.000190546 0.000607556 -0.000111834 3 6 0.000046060 0.000458969 0.000250521 4 6 -0.000041819 0.000447929 0.000224551 5 6 -0.000194212 0.000618062 -0.000109752 6 6 0.002916648 -0.001040875 -0.000093164 7 1 -0.000240277 -0.000071751 -0.000026065 8 1 0.000268945 0.000149005 0.000169871 9 1 -0.000270490 0.000152180 0.000172481 10 1 0.000520620 -0.000205873 -0.000214887 11 1 0.000239480 -0.000070520 -0.000022495 12 1 -0.000519430 -0.000203308 -0.000214494 13 1 -0.000006833 0.000068837 0.000013602 14 1 -0.000001340 0.000031188 0.000037289 15 1 -0.000000534 0.000031183 0.000030770 16 1 0.000010069 0.000063872 0.000010790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917435 RMS 0.000672101 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 = 0.000000351 at pt 48 Maximum DWI gradient std dev = 0.046486310 at pt 48 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 8.71069 # 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 -1.806242 1.121899 0.196508 2 6 0 -1.402841 0.047147 -0.448215 3 6 0 -0.791650 -1.162685 0.218098 4 6 0 0.792412 -1.163126 0.216425 5 6 0 1.402796 0.048268 -0.447862 6 6 0 1.805526 1.122368 0.198352 7 1 0 -2.212201 1.972942 -0.317694 8 1 0 -1.471223 0.013313 -1.522040 9 1 0 1.471071 0.016158 -1.521749 10 1 0 1.736861 1.198514 1.268869 11 1 0 2.210791 1.974411 -0.314742 12 1 0 -1.737457 1.199575 1.266901 13 1 0 -1.126979 -1.207323 1.246963 14 1 0 -1.141467 -2.061318 -0.275911 15 1 0 1.140776 -2.060455 -0.280941 16 1 0 1.129821 -1.210980 1.244465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316621 0.000000 3 C 2.499838 1.510372 0.000000 4 C 3.460453 2.593384 1.584063 0.000000 5 C 3.444679 2.805637 2.593358 1.510404 0.000000 6 C 3.611769 3.444963 3.459362 2.500042 1.316615 7 H 1.074002 2.093032 3.483848 4.375832 4.097501 8 H 2.072343 1.076532 2.207458 3.087120 3.068397 9 H 3.862104 3.068030 3.088146 2.207382 1.076534 10 H 3.702622 3.759222 3.615626 2.752629 2.093282 11 H 4.138200 4.097621 4.374922 3.483974 2.092989 12 H 1.075410 2.093246 2.752238 3.617470 3.758604 13 H 2.643885 2.126834 1.083051 2.178996 3.293736 14 H 3.286027 2.131579 1.083493 2.188385 3.309561 15 H 4.363514 3.307561 2.188448 1.083481 2.131486 16 H 3.893713 3.295820 2.178948 1.083053 2.127015 6 7 8 9 10 6 C 0.000000 7 H 4.139072 0.000000 8 H 3.863526 2.416536 0.000000 9 H 2.072271 4.341112 2.942295 0.000000 10 H 1.075416 4.325739 4.414258 3.042394 0.000000 11 H 1.074003 4.422994 4.342890 2.416362 1.826047 12 H 3.701417 1.826039 3.042415 4.412674 3.474319 13 H 3.889296 3.706743 3.045625 3.989051 3.740336 14 H 4.364120 4.174143 2.442472 3.562776 4.614935 15 H 3.286636 5.245198 3.558565 2.441520 3.657610 16 H 2.644890 4.873070 3.989721 3.045367 2.484906 11 12 13 14 15 11 H 0.000000 12 H 4.323265 0.000000 13 H 4.868578 2.483191 0.000000 14 H 5.246546 3.656350 1.746042 0.000000 15 H 4.174472 4.616042 2.864444 2.282249 0.000000 16 H 3.707605 3.746006 2.256804 2.862406 1.746022 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): 4.8937585 2.7421429 2.0129284 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 221.8688394587 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.806242 1.121899 0.196508 2 C 2 1.9255 1.100 -1.402841 0.047147 -0.448215 3 C 3 1.9255 1.100 -0.791650 -1.162685 0.218098 4 C 4 1.9255 1.100 0.792412 -1.163126 0.216425 5 C 5 1.9255 1.100 1.402796 0.048268 -0.447862 6 C 6 1.9255 1.100 1.805526 1.122368 0.198352 7 H 7 1.4430 1.100 -2.212201 1.972942 -0.317694 8 H 8 1.4430 1.100 -1.471223 0.013313 -1.522040 9 H 9 1.4430 1.100 1.471071 0.016158 -1.521749 10 H 10 1.4430 1.100 1.736861 1.198514 1.268869 11 H 11 1.4430 1.100 2.210791 1.974411 -0.314742 12 H 12 1.4430 1.100 -1.737457 1.199575 1.266901 13 H 13 1.4430 1.100 -1.126979 -1.207323 1.246963 14 H 14 1.4430 1.100 -1.141467 -2.061318 -0.275911 15 H 15 1.4430 1.100 1.140776 -2.060455 -0.280941 16 H 16 1.4430 1.100 1.129821 -1.210980 1.244465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000083 0.000014 Rot= 1.000000 -0.000080 0.000000 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=8618429. 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. Inv3: Mode=1 IEnd= 4922883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1254. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1201 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 774. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-13 for 824 801. Error on total polarization charges = 0.00537 SCF Done: E(RHF) = -231.683222939 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8921831. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 7.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-08 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 3.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.02D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002733287 -0.001022681 -0.000145557 2 6 0.000147340 0.000609449 -0.000066004 3 6 0.000042440 0.000445386 0.000238912 4 6 -0.000037826 0.000433143 0.000209379 5 6 -0.000152276 0.000622140 -0.000063656 6 6 0.002733192 -0.001027693 -0.000118933 7 1 -0.000232354 -0.000071591 -0.000027431 8 1 0.000240820 0.000144977 0.000173928 9 1 -0.000242659 0.000148746 0.000177233 10 1 0.000483645 -0.000198614 -0.000218431 11 1 0.000231546 -0.000070167 -0.000023404 12 1 -0.000482069 -0.000195565 -0.000217540 13 1 -0.000006343 0.000062399 0.000013130 14 1 -0.000000767 0.000031566 0.000032954 15 1 -0.000001383 0.000031677 0.000025579 16 1 0.000009980 0.000056829 0.000009841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733287 RMS 0.000635273 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 = 0.000000368 at pt 15 Maximum DWI gradient std dev = 0.047937347 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 9.00120 # 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 -1.830239 1.115121 0.195337 2 6 0 -1.400808 0.050260 -0.449064 3 6 0 -0.791269 -1.158791 0.220120 4 6 0 0.792075 -1.159342 0.218172 5 6 0 1.400709 0.051491 -0.448684 6 6 0 1.829532 1.115552 0.197425 7 1 0 -2.235558 1.965316 -0.320759 8 1 0 -1.446961 0.023843 -1.524268 9 1 0 1.446600 0.027099 -1.523950 10 1 0 1.784966 1.183413 1.269777 11 1 0 2.234047 1.966905 -0.317394 12 1 0 -1.785391 1.184791 1.267554 13 1 0 -1.127588 -1.201165 1.248750 14 1 0 -1.141658 -2.057922 -0.272799 15 1 0 1.140726 -2.056991 -0.278636 16 1 0 1.130821 -1.205448 1.245847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316659 0.000000 3 C 2.500149 1.510347 0.000000 4 C 3.471345 2.591733 1.583346 0.000000 5 C 3.461949 2.801517 2.591688 1.510381 0.000000 6 C 3.659771 3.462353 3.470122 2.500378 1.316652 7 H 1.073998 2.093014 3.484044 4.384119 4.111147 8 H 2.072397 1.076518 2.207134 3.073973 3.044153 9 H 3.857125 3.043625 3.075090 2.207043 1.076521 10 H 3.772107 3.793100 3.636576 2.753218 2.093325 11 H 4.184119 4.111331 4.383085 3.484184 2.092965 12 H 1.075413 2.093284 2.752775 3.638611 3.792238 13 H 2.639806 2.126802 1.083045 2.179208 3.292828 14 H 3.280471 2.131352 1.083595 2.188109 3.308200 15 H 4.371908 3.305897 2.188180 1.083582 2.131245 16 H 3.905955 3.295250 2.179157 1.083047 2.127009 6 7 8 9 10 6 C 0.000000 7 H 4.185160 0.000000 8 H 3.858945 2.416534 0.000000 9 H 2.072317 4.331587 2.893564 0.000000 10 H 1.075420 4.393836 4.426809 3.042443 0.000000 11 H 1.073999 4.469607 4.333804 2.416339 1.826101 12 H 3.770627 1.826091 3.042466 4.424761 3.570358 13 H 3.900900 3.703722 3.048323 3.977807 3.764257 14 H 4.372643 4.169575 2.448086 3.551306 4.631514 15 H 3.281176 5.251669 3.546491 2.446998 3.648678 16 H 2.640913 4.882674 3.978650 3.048059 2.476920 11 12 13 14 15 11 H 0.000000 12 H 4.390859 0.000000 13 H 4.877507 2.475044 0.000000 14 H 5.253247 3.647227 1.746237 0.000000 15 H 4.169964 4.632711 2.865415 2.282392 0.000000 16 H 3.704680 3.770677 2.258416 2.863068 1.746217 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): 4.9274118 2.7069374 2.0001595 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 221.6715363445 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.830239 1.115121 0.195337 2 C 2 1.9255 1.100 -1.400808 0.050260 -0.449064 3 C 3 1.9255 1.100 -0.791269 -1.158791 0.220120 4 C 4 1.9255 1.100 0.792075 -1.159342 0.218172 5 C 5 1.9255 1.100 1.400709 0.051491 -0.448684 6 C 6 1.9255 1.100 1.829532 1.115552 0.197425 7 H 7 1.4430 1.100 -2.235558 1.965316 -0.320759 8 H 8 1.4430 1.100 -1.446961 0.023843 -1.524268 9 H 9 1.4430 1.100 1.446600 0.027099 -1.523950 10 H 10 1.4430 1.100 1.784966 1.183413 1.269777 11 H 11 1.4430 1.100 2.234047 1.966905 -0.317394 12 H 12 1.4430 1.100 -1.785391 1.184791 1.267554 13 H 13 1.4430 1.100 -1.127588 -1.201165 1.248750 14 H 14 1.4430 1.100 -1.141658 -2.057922 -0.272799 15 H 15 1.4430 1.100 1.140726 -2.056991 -0.278636 16 H 16 1.4430 1.100 1.130821 -1.205448 1.245847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000000 -0.000099 0.000001 Rot= 1.000000 -0.000080 -0.000001 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=8659503. 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. Inv3: Mode=1 IEnd= 5038848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1212 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 4.69D-12 for 1249 1009. Error on total polarization charges = 0.00537 SCF Done: E(RHF) = -231.683646842 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9004284. 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= 4.09D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 3.23D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002501561 -0.000997843 -0.000163265 2 6 0.000108283 0.000604410 -0.000024880 3 6 0.000040968 0.000427689 0.000221303 4 6 -0.000035706 0.000414220 0.000187303 5 6 -0.000114618 0.000620118 -0.000022541 6 6 0.002502001 -0.001004031 -0.000132424 7 1 -0.000218646 -0.000069523 -0.000026805 8 1 0.000210939 0.000139217 0.000175760 9 1 -0.000213230 0.000143784 0.000180098 10 1 0.000438165 -0.000190890 -0.000222494 11 1 0.000217795 -0.000067829 -0.000022337 12 1 -0.000436114 -0.000187249 -0.000220632 13 1 -0.000005629 0.000056322 0.000012324 14 1 -0.000000455 0.000030668 0.000029294 15 1 -0.000001995 0.000030911 0.000020855 16 1 0.000009802 0.000050027 0.000008439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502001 RMS 0.000588845 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 = 0.000000120 at pt 26 Maximum DWI gradient std dev = 0.050969627 at pt 47 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 9.29172 # 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 -1.854188 1.108085 0.193978 2 6 0 -1.398917 0.053534 -0.449686 3 6 0 -0.790870 -1.154769 0.222133 4 6 0 0.791733 -1.155457 0.219832 5 6 0 1.398738 0.054917 -0.449275 6 6 0 1.853501 1.108466 0.196369 7 1 0 -2.259203 1.957383 -0.323829 8 1 0 -1.423414 0.034779 -1.525740 9 1 0 1.422750 0.038590 -1.525384 10 1 0 1.832630 1.167647 1.269954 11 1 0 2.257568 1.959127 -0.319944 12 1 0 -1.832797 1.169447 1.267420 13 1 0 -1.128153 -1.195093 1.250525 14 1 0 -1.141832 -2.054333 -0.269817 15 1 0 1.140598 -2.053306 -0.276690 16 1 0 1.131889 -1.200166 1.247097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316682 0.000000 3 C 2.500389 1.510318 0.000000 4 C 3.482124 2.590147 1.582605 0.000000 5 C 3.479147 2.797656 2.590080 1.510353 0.000000 6 C 3.707689 3.479726 3.480746 2.500650 1.316675 7 H 1.073997 2.092981 3.484188 4.392442 4.125003 8 H 2.072434 1.076496 2.206852 3.061136 3.020550 9 H 3.852057 3.019794 3.062357 2.206741 1.076500 10 H 3.841080 3.826396 3.657089 2.753731 2.093365 11 H 4.230239 4.125288 4.391260 3.484345 2.092924 12 H 1.075407 2.093315 2.753220 3.659342 3.825186 13 H 2.635914 2.126759 1.083041 2.179418 3.291964 14 H 3.274666 2.131091 1.083699 2.187786 3.306908 15 H 4.380029 3.304216 2.187866 1.083684 2.130968 16 H 3.918384 3.294817 2.179362 1.083042 2.126998 6 7 8 9 10 6 C 0.000000 7 H 4.231501 0.000000 8 H 3.854431 2.416514 0.000000 9 H 2.072346 4.322300 2.846166 0.000000 10 H 1.075417 4.461717 4.438594 3.042480 0.000000 11 H 1.073999 4.516773 4.325123 2.416292 1.826140 12 H 3.839227 1.826126 3.042501 4.435897 3.665428 13 H 3.912529 3.700806 3.050805 3.966705 3.788027 14 H 4.380941 4.164769 2.453776 3.540318 4.647523 15 H 3.275487 5.257993 3.534739 2.452524 3.639444 16 H 2.637145 4.892589 3.967781 3.050535 2.469433 11 12 13 14 15 11 H 0.000000 12 H 4.458072 0.000000 13 H 4.886571 2.467359 0.000000 14 H 5.259875 3.637759 1.746402 0.000000 15 H 4.165226 4.648816 2.866382 2.282440 0.000000 16 H 3.701878 3.795372 2.260051 2.863641 1.746382 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): 4.9632856 2.6721789 1.9873159 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 221.4804419235 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.854188 1.108085 0.193978 2 C 2 1.9255 1.100 -1.398917 0.053534 -0.449686 3 C 3 1.9255 1.100 -0.790870 -1.154769 0.222133 4 C 4 1.9255 1.100 0.791733 -1.155457 0.219832 5 C 5 1.9255 1.100 1.398738 0.054917 -0.449275 6 C 6 1.9255 1.100 1.853501 1.108466 0.196369 7 H 7 1.4430 1.100 -2.259203 1.957383 -0.323829 8 H 8 1.4430 1.100 -1.423414 0.034779 -1.525740 9 H 9 1.4430 1.100 1.422750 0.038590 -1.525384 10 H 10 1.4430 1.100 1.832630 1.167647 1.269954 11 H 11 1.4430 1.100 2.257568 1.959127 -0.319944 12 H 12 1.4430 1.100 -1.832797 1.169447 1.267420 13 H 13 1.4430 1.100 -1.128153 -1.195093 1.250525 14 H 14 1.4430 1.100 -1.141832 -2.054333 -0.269817 15 H 15 1.4430 1.100 1.140598 -2.053306 -0.276690 16 H 16 1.4430 1.100 1.131889 -1.200166 1.247097 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000001 -0.000114 -0.000010 Rot= 1.000000 -0.000102 -0.000002 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=8615525. 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. Inv3: Mode=1 IEnd= 4915200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 889 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1040. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-10 for 1165 1139. Iteration 2 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1040. Iteration 2 A*A^-1 deviation from orthogonality is 4.65D-15 for 976 853. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 278. Iteration 2 A^-1*A deviation from orthogonality is 5.55D-16 for 1166 138. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.684042814 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8916273. 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= 4.09D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-08 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 3.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-15 1.24D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002453001 -0.000948017 -0.000173301 2 6 0.000054531 0.000580448 0.000007817 3 6 0.000038138 0.000402653 0.000200269 4 6 -0.000031886 0.000387473 0.000160257 5 6 -0.000062698 0.000601324 0.000012132 6 6 0.002454182 -0.000956400 -0.000137434 7 1 -0.000202744 -0.000066816 -0.000025154 8 1 0.000181924 0.000132687 0.000177003 9 1 -0.000184637 0.000138505 0.000183167 10 1 0.000393568 -0.000183167 -0.000222824 11 1 0.000201823 -0.000064686 -0.000019650 12 1 -0.000391238 -0.000178539 -0.000219628 13 1 -0.000004316 0.000050219 0.000010787 14 1 -0.000000017 0.000030500 0.000025207 15 1 -0.000002826 0.000030956 0.000015262 16 1 0.000009194 0.000042859 0.000006092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454182 RMS 0.000572417 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 = 0.000000856 at pt 71 Maximum DWI gradient std dev = 0.052196444 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.58223 # 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 -1.878457 1.100954 0.192481 2 6 0 -1.397776 0.056875 -0.449976 3 6 0 -0.790507 -1.150689 0.223984 4 6 0 0.791436 -1.151531 0.221270 5 6 0 1.397497 0.058451 -0.449511 6 6 0 1.877800 1.101279 0.195239 7 1 0 -2.283582 1.949192 -0.326945 8 1 0 -1.401993 0.045696 -1.526364 9 1 0 1.400957 0.050193 -1.525932 10 1 0 1.879123 1.151918 1.269436 11 1 0 2.281806 1.951127 -0.322428 12 1 0 -1.878975 1.154231 1.266541 13 1 0 -1.128611 -1.189489 1.252161 14 1 0 -1.141923 -2.050579 -0.267268 15 1 0 1.140339 -2.049423 -0.275365 16 1 0 1.132935 -1.195496 1.248118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316779 0.000000 3 C 2.500905 1.510367 0.000000 4 C 3.493258 2.589106 1.581945 0.000000 5 C 3.497262 2.795274 2.589010 1.510402 0.000000 6 C 3.756258 3.498069 3.491711 2.501204 1.316771 7 H 1.073982 2.093001 3.484546 4.401223 4.140081 8 H 2.072442 1.076454 2.206574 3.049379 2.999487 9 H 3.848584 2.998439 3.050711 2.206439 1.076458 10 H 3.909199 3.859219 3.677212 2.754558 2.093421 11 H 4.277349 4.140506 4.399879 3.484724 2.092935 12 H 1.075380 2.093364 2.753968 3.679705 3.857569 13 H 2.632740 2.126768 1.083036 2.179623 3.291544 14 H 3.268947 2.130775 1.083801 2.187426 3.306036 15 H 4.388267 3.302879 2.187519 1.083785 2.130631 16 H 3.931480 3.294914 2.179561 1.083038 2.127045 6 7 8 9 10 6 C 0.000000 7 H 4.278871 0.000000 8 H 3.851652 2.416423 0.000000 9 H 2.072340 4.315043 2.802954 0.000000 10 H 1.075391 4.529039 4.450387 3.042454 0.000000 11 H 1.073984 4.565391 4.318623 2.416168 1.826177 12 H 3.906898 1.826162 3.042479 4.446882 3.758100 13 H 3.924692 3.698494 3.052969 3.956428 3.811685 14 H 4.389402 4.159942 2.459132 3.530399 4.663064 15 H 3.269899 5.264487 3.523915 2.457687 3.630537 16 H 2.634114 4.903313 3.957799 3.052692 2.463251 11 12 13 14 15 11 H 0.000000 12 H 4.524595 0.000000 13 H 4.896299 2.460950 0.000000 14 H 5.266746 3.628584 1.746516 0.000000 15 H 4.160476 4.664454 2.867221 2.282277 0.000000 16 H 3.699697 3.820099 2.261557 2.864008 1.746496 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): 5.0007734 2.6367958 1.9736374 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 221.2721726077 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.878457 1.100954 0.192481 2 C 2 1.9255 1.100 -1.397776 0.056875 -0.449976 3 C 3 1.9255 1.100 -0.790507 -1.150689 0.223984 4 C 4 1.9255 1.100 0.791436 -1.151531 0.221270 5 C 5 1.9255 1.100 1.397497 0.058451 -0.449511 6 C 6 1.9255 1.100 1.877800 1.101279 0.195239 7 H 7 1.4430 1.100 -2.283582 1.949192 -0.326945 8 H 8 1.4430 1.100 -1.401993 0.045696 -1.526364 9 H 9 1.4430 1.100 1.400957 0.050193 -1.525932 10 H 10 1.4430 1.100 1.879123 1.151918 1.269436 11 H 11 1.4430 1.100 2.281806 1.951127 -0.322428 12 H 12 1.4430 1.100 -1.878975 1.154231 1.266541 13 H 13 1.4430 1.100 -1.128611 -1.189489 1.252161 14 H 14 1.4430 1.100 -1.141923 -2.050579 -0.267268 15 H 15 1.4430 1.100 1.140339 -2.049423 -0.275365 16 H 16 1.4430 1.100 1.132935 -1.195496 1.248118 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000001 -0.000132 -0.000032 Rot= 1.000000 -0.000135 0.000000 -0.000001 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=8585269. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1027. Iteration 1 A*A^-1 deviation from orthogonality is 9.86D-15 for 1019 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 827. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-13 for 997 960. Error on total polarization charges = 0.00538 SCF Done: E(RHF) = -231.684423722 A.U. after 10 cycles NFock= 10 Conv=0.31D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8856219. 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= 4.09D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-08 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.94D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002267600 -0.000951327 -0.000201318 2 6 -0.000037673 0.000573732 0.000047266 3 6 0.000033738 0.000416272 0.000188121 4 6 -0.000026515 0.000398721 0.000140904 5 6 0.000027832 0.000598765 0.000052374 6 6 0.002269419 -0.000960594 -0.000159147 7 1 -0.000210135 -0.000071347 -0.000026955 8 1 0.000159509 0.000129899 0.000163471 9 1 -0.000162800 0.000136739 0.000170753 10 1 0.000382825 -0.000179271 -0.000203486 11 1 0.000209156 -0.000068776 -0.000020696 12 1 -0.000380025 -0.000173651 -0.000199573 13 1 -0.000003200 0.000046597 0.000010876 14 1 0.000000654 0.000032711 0.000022018 15 1 -0.000004037 0.000033555 0.000010321 16 1 0.000008852 0.000037974 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269419 RMS 0.000539165 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 = 0.000000648 at pt 24 Maximum DWI gradient std dev = 0.049304542 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.87274 # 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 -1.902597 1.093572 0.190848 2 6 0 -1.397054 0.060287 -0.450094 3 6 0 -0.790150 -1.146383 0.225818 4 6 0 0.791167 -1.147424 0.222561 5 6 0 1.396640 0.062122 -0.449562 6 6 0 1.901982 1.093820 0.194068 7 1 0 -2.308474 1.940564 -0.330012 8 1 0 -1.381614 0.056952 -1.526395 9 1 0 1.380079 0.062355 -1.525858 10 1 0 1.925468 1.135364 1.268404 11 1 0 2.306515 1.942747 -0.324689 12 1 0 -1.924894 1.138360 1.265065 13 1 0 -1.128943 -1.183813 1.253817 14 1 0 -1.141959 -2.046628 -0.264723 15 1 0 1.139921 -2.045297 -0.274428 16 1 0 1.134041 -1.191037 1.248963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316836 0.000000 3 C 2.501232 1.510379 0.000000 4 C 3.504202 2.588308 1.581320 0.000000 5 C 3.515534 2.793695 2.588180 1.510414 0.000000 6 C 3.804581 3.516643 3.502442 2.501580 1.316826 7 H 1.073977 2.092975 3.484752 4.410077 4.155803 8 H 2.072421 1.076418 2.206377 3.038148 2.979646 9 H 3.845315 2.978211 3.039623 2.206207 1.076424 10 H 3.977053 3.892066 3.697017 2.755277 2.093541 11 H 4.324755 4.156418 4.408528 3.484957 2.092897 12 H 1.075382 2.093473 2.754584 3.699813 3.889836 13 H 2.629624 2.126729 1.083034 2.179824 3.291264 14 H 3.262969 2.130382 1.083901 2.187004 3.305371 15 H 4.396122 3.301603 2.187113 1.083883 2.130209 16 H 3.944644 3.295307 2.179754 1.083035 2.127053 6 7 8 9 10 6 C 0.000000 7 H 4.326612 0.000000 8 H 3.849298 2.416277 0.000000 9 H 2.072306 4.308496 2.761698 0.000000 10 H 1.075396 4.596688 4.462137 3.042483 0.000000 11 H 1.073980 4.614993 4.313075 2.415982 1.826201 12 H 3.974167 1.826181 3.042507 4.457565 3.850364 13 H 3.936647 3.696151 3.054982 3.946481 3.835129 14 H 4.397554 4.154842 2.464609 3.521213 4.678104 15 H 3.264090 5.270825 3.513546 2.462914 3.621328 16 H 2.631181 4.914366 3.948241 3.054695 2.457413 11 12 13 14 15 11 H 0.000000 12 H 4.591207 0.000000 13 H 4.906060 2.454822 0.000000 14 H 5.273583 3.619032 1.746592 0.000000 15 H 4.155474 4.679615 2.868001 2.281900 0.000000 16 H 3.697524 3.844923 2.263000 2.864167 1.746572 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): 5.0407971 2.6016518 1.9598385 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 221.0668787646 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.902597 1.093572 0.190848 2 C 2 1.9255 1.100 -1.397054 0.060287 -0.450094 3 C 3 1.9255 1.100 -0.790150 -1.146383 0.225818 4 C 4 1.9255 1.100 0.791167 -1.147424 0.222561 5 C 5 1.9255 1.100 1.396640 0.062122 -0.449562 6 C 6 1.9255 1.100 1.901982 1.093820 0.194068 7 H 7 1.4430 1.100 -2.308474 1.940564 -0.330012 8 H 8 1.4430 1.100 -1.381614 0.056952 -1.526395 9 H 9 1.4430 1.100 1.380079 0.062355 -1.525858 10 H 10 1.4430 1.100 1.925468 1.135364 1.268404 11 H 11 1.4430 1.100 2.306515 1.942747 -0.324689 12 H 12 1.4430 1.100 -1.924894 1.138360 1.265065 13 H 13 1.4430 1.100 -1.128943 -1.183813 1.253817 14 H 14 1.4430 1.100 -1.141959 -2.046628 -0.264723 15 H 15 1.4430 1.100 1.139921 -2.045297 -0.274428 16 H 16 1.4430 1.100 1.134041 -1.191037 1.248963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000001 -0.000154 -0.000036 Rot= 1.000000 -0.000168 -0.000001 -0.000001 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=8569063. 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. Inv3: Mode=1 IEnd= 4785507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 962 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-13 for 1031 837. Error on total polarization charges = 0.00539 SCF Done: E(RHF) = -231.684776795 A.U. after 10 cycles NFock= 10 Conv=0.39D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8823780. 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= 4.09D-02 3.72D-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= 1.07D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.78D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002049930 -0.000903894 -0.000199419 2 6 -0.000083411 0.000548661 0.000072747 3 6 0.000031230 0.000395809 0.000170127 4 6 -0.000022641 0.000374966 0.000113556 5 6 0.000071854 0.000579996 0.000079355 6 6 0.002051825 -0.000916139 -0.000147723 7 1 -0.000192549 -0.000067390 -0.000026131 8 1 0.000127848 0.000120069 0.000160271 9 1 -0.000131396 0.000128593 0.000170159 10 1 0.000331887 -0.000169609 -0.000210679 11 1 0.000191452 -0.000064168 -0.000018508 12 1 -0.000328837 -0.000162750 -0.000204832 13 1 -0.000001909 0.000042816 0.000010461 14 1 0.000000694 0.000029775 0.000020686 15 1 -0.000004765 0.000030920 0.000006620 16 1 0.000008649 0.000032345 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051825 RMS 0.000493705 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 = 0.000000351 at pt 13 Maximum DWI gradient std dev = 0.053620304 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 10.16325 # 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 -1.926756 1.085968 0.189016 2 6 0 -1.396836 0.063737 -0.450041 3 6 0 -0.789785 -1.141853 0.227677 4 6 0 0.790919 -1.143164 0.223677 5 6 0 1.396244 0.065933 -0.449399 6 6 0 1.926196 1.086109 0.192883 7 1 0 -2.333982 1.931501 -0.333155 8 1 0 -1.362784 0.068218 -1.525862 9 1 0 1.360590 0.074881 -1.525148 10 1 0 1.971007 1.118268 1.266845 11 1 0 2.331781 1.934024 -0.326702 12 1 0 -1.969869 1.122214 1.262900 13 1 0 -1.129072 -1.177967 1.255560 14 1 0 -1.141986 -2.042524 -0.262023 15 1 0 1.139324 -2.040944 -0.273939 16 1 0 1.135222 -1.186876 1.249597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316877 0.000000 3 C 2.501476 1.510384 0.000000 4 C 3.515108 2.587813 1.580709 0.000000 5 C 3.534172 2.793081 2.587644 1.510419 0.000000 6 C 3.852954 3.535695 3.513058 2.501892 1.316865 7 H 1.073974 2.092951 3.484907 4.419120 4.172342 8 H 2.072362 1.076369 2.206240 3.027667 2.961589 9 H 3.842825 2.959625 3.029348 2.206026 1.076377 10 H 4.044170 3.924551 3.716179 2.755882 2.093622 11 H 4.372677 4.173221 4.417299 3.485148 2.092856 12 H 1.075360 2.093539 2.755047 3.719392 3.921532 13 H 2.626636 2.126641 1.083034 2.179990 3.291108 14 H 3.256802 2.129938 1.084002 2.186521 3.305044 15 H 4.403721 3.300425 2.186652 1.083982 2.129725 16 H 3.958075 3.296076 2.179908 1.083036 2.127029 6 7 8 9 10 6 C 0.000000 7 H 4.374988 0.000000 8 H 3.848061 2.416112 0.000000 9 H 2.072227 4.303225 2.723382 0.000000 10 H 1.075377 4.664147 4.473921 3.042448 0.000000 11 H 1.073977 4.665768 4.309179 2.415760 1.826201 12 H 4.040491 1.826175 3.042475 4.467895 3.940880 13 H 3.948416 3.693861 3.056780 3.937053 3.857890 14 H 4.405568 4.149552 2.470076 3.513087 4.692417 15 H 3.258152 5.277090 3.503772 2.468036 3.611971 16 H 2.628449 4.925926 3.939348 3.056474 2.452045 11 12 13 14 15 11 H 0.000000 12 H 4.657260 0.000000 13 H 4.915847 2.449046 0.000000 14 H 5.280547 3.609204 1.746621 0.000000 15 H 4.150314 4.694095 2.868749 2.281342 0.000000 16 H 3.695469 3.869582 2.264319 2.864054 1.746600 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): 5.0832576 2.5665590 1.9457709 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 220.8601712688 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.926756 1.085968 0.189016 2 C 2 1.9255 1.100 -1.396836 0.063737 -0.450041 3 C 3 1.9255 1.100 -0.789785 -1.141853 0.227677 4 C 4 1.9255 1.100 0.790919 -1.143164 0.223677 5 C 5 1.9255 1.100 1.396244 0.065933 -0.449399 6 C 6 1.9255 1.100 1.926196 1.086109 0.192883 7 H 7 1.4430 1.100 -2.333982 1.931501 -0.333155 8 H 8 1.4430 1.100 -1.362784 0.068218 -1.525862 9 H 9 1.4430 1.100 1.360590 0.074881 -1.525148 10 H 10 1.4430 1.100 1.971007 1.118268 1.266845 11 H 11 1.4430 1.100 2.331781 1.934024 -0.326702 12 H 12 1.4430 1.100 -1.969869 1.122214 1.262900 13 H 13 1.4430 1.100 -1.129072 -1.177967 1.255560 14 H 14 1.4430 1.100 -1.141986 -2.042524 -0.262023 15 H 15 1.4430 1.100 1.139324 -2.040944 -0.273939 16 H 16 1.4430 1.100 1.135222 -1.186876 1.249597 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000002 -0.000173 -0.000041 Rot= 1.000000 -0.000182 0.000001 -0.000001 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=8582521. 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. Inv3: Mode=1 IEnd= 4823472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 993 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1032. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-11 for 1002 991. Error on total polarization charges = 0.00540 SCF Done: E(RHF) = -231.685090728 A.U. after 10 cycles NFock= 10 Conv=0.39D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8850780. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.70D-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= 1.07D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001766587 -0.000827817 -0.000200597 2 6 -0.000133517 0.000503065 0.000094177 3 6 0.000027349 0.000365332 0.000153300 4 6 -0.000016834 0.000339602 0.000083509 5 6 0.000119167 0.000542764 0.000102401 6 6 0.001769333 -0.000843675 -0.000141307 7 1 -0.000171445 -0.000062870 -0.000025325 8 1 0.000096504 0.000106008 0.000149782 9 1 -0.000100576 0.000116772 0.000162829 10 1 0.000276339 -0.000154127 -0.000202251 11 1 0.000170186 -0.000058720 -0.000016046 12 1 -0.000273122 -0.000145605 -0.000193938 13 1 0.000000223 0.000038839 0.000010114 14 1 0.000000595 0.000026545 0.000019792 15 1 -0.000005644 0.000028057 0.000002421 16 1 0.000008030 0.000025830 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769333 RMS 0.000433652 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 = 0.000000233 at pt 32 Maximum DWI gradient std dev = 0.057282263 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 10.45376 # 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 -1.950908 1.078167 0.186950 2 6 0 -1.397190 0.067154 -0.449828 3 6 0 -0.789403 -1.137053 0.229664 4 6 0 0.790706 -1.138759 0.224561 5 6 0 1.396323 0.069888 -0.449047 6 6 0 1.950441 1.078150 0.191703 7 1 0 -2.360152 1.921939 -0.336491 8 1 0 -1.345648 0.079271 -1.524841 9 1 0 1.342457 0.087796 -1.523878 10 1 0 2.015730 1.100647 1.264840 11 1 0 2.357604 1.924954 -0.328460 12 1 0 -2.013738 1.105982 1.260084 13 1 0 -1.128863 -1.171729 1.257543 14 1 0 -1.142062 -2.038308 -0.258864 15 1 0 1.138479 -2.036352 -0.274054 16 1 0 1.136573 -1.183116 1.249932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316904 0.000000 3 C 2.501623 1.510374 0.000000 4 C 3.525993 2.587647 1.580118 0.000000 5 C 3.553178 2.793515 2.587422 1.510412 0.000000 6 C 3.901352 3.555322 3.523537 2.502149 1.316891 7 H 1.073975 2.092933 3.484999 4.428381 4.189733 8 H 2.072284 1.076317 2.206160 3.017949 2.945476 9 H 3.841096 2.942733 3.019932 2.205879 1.076329 10 H 4.110544 3.956794 3.734657 2.756411 2.093690 11 H 4.421083 4.191018 4.426177 3.485303 2.092815 12 H 1.075331 2.093583 2.755352 3.738459 3.952610 13 H 2.623730 2.126487 1.083038 2.180112 3.290992 14 H 3.250445 2.129443 1.084107 2.185974 3.305156 15 H 4.411016 3.299280 2.186138 1.084083 2.129167 16 H 3.971885 3.297319 2.180012 1.083041 2.126973 6 7 8 9 10 6 C 0.000000 7 H 4.424046 0.000000 8 H 3.848180 2.415951 0.000000 9 H 2.072116 4.299218 2.688119 0.000000 10 H 1.075356 4.731503 4.486022 3.042386 0.000000 11 H 1.073978 4.717763 4.307197 2.415512 1.826189 12 H 4.105718 1.826154 3.042414 4.477855 4.029473 13 H 3.959809 3.691584 3.058376 3.928120 3.879718 14 H 4.413490 4.144070 2.475537 3.506196 4.705992 15 H 3.252128 5.283217 3.494455 2.472988 3.602572 16 H 2.625938 4.938136 3.931210 3.058043 2.447184 11 12 13 14 15 11 H 0.000000 12 H 4.722585 0.000000 13 H 4.925475 2.443558 0.000000 14 H 5.287717 3.599108 1.746604 0.000000 15 H 4.145017 4.707899 2.869530 2.280593 0.000000 16 H 3.693553 3.894166 2.265477 2.863564 1.746582 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): 5.1281683 2.5315239 1.9314425 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 220.6510896087 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.950908 1.078167 0.186950 2 C 2 1.9255 1.100 -1.397190 0.067154 -0.449828 3 C 3 1.9255 1.100 -0.789403 -1.137053 0.229664 4 C 4 1.9255 1.100 0.790706 -1.138759 0.224561 5 C 5 1.9255 1.100 1.396323 0.069888 -0.449047 6 C 6 1.9255 1.100 1.950441 1.078150 0.191703 7 H 7 1.4430 1.100 -2.360152 1.921939 -0.336491 8 H 8 1.4430 1.100 -1.345648 0.079271 -1.524841 9 H 9 1.4430 1.100 1.342457 0.087796 -1.523878 10 H 10 1.4430 1.100 2.015730 1.100647 1.264840 11 H 11 1.4430 1.100 2.357604 1.924954 -0.328460 12 H 12 1.4430 1.100 -2.013738 1.105982 1.260084 13 H 13 1.4430 1.100 -1.128863 -1.171729 1.257543 14 H 14 1.4430 1.100 -1.142062 -2.038308 -0.258864 15 H 15 1.4430 1.100 1.138479 -2.036352 -0.274054 16 H 16 1.4430 1.100 1.136573 -1.183116 1.249932 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000003 -0.000192 -0.000045 Rot= 1.000000 -0.000182 -0.000003 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8615151. 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. Inv3: Mode=1 IEnd= 4915200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 6.36D-15 for 1024 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1070. Iteration 1 A^-1*A deviation from orthogonality is 7.07D-13 for 1259 1186. Error on total polarization charges = 0.00541 SCF Done: E(RHF) = -231.685360236 A.U. after 10 cycles NFock= 10 Conv=0.34D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8916074. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-06 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.41D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001528599 -0.000736837 -0.000205498 2 6 -0.000170691 0.000451612 0.000109723 3 6 0.000022912 0.000322102 0.000141131 4 6 -0.000009558 0.000289982 0.000051451 5 6 0.000153111 0.000504155 0.000118658 6 6 0.001531415 -0.000757739 -0.000127831 7 1 -0.000143551 -0.000057142 -0.000024077 8 1 0.000065287 0.000089635 0.000137201 9 1 -0.000070142 0.000103626 0.000155826 10 1 0.000216128 -0.000134800 -0.000191869 11 1 0.000142214 -0.000051477 -0.000012919 12 1 -0.000212597 -0.000123734 -0.000178310 13 1 0.000003039 0.000034945 0.000010184 14 1 0.000000225 0.000022618 0.000020057 15 1 -0.000006663 0.000024642 -0.000002142 16 1 0.000007471 0.000018413 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531415 RMS 0.000379726 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 = 0.000000277 at pt 43 Maximum DWI gradient std dev = 0.063042259 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 10.74427 # 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 -1.975192 1.070281 0.184548 2 6 0 -1.398355 0.070425 -0.449431 3 6 0 -0.789006 -1.132010 0.231862 4 6 0 0.790572 -1.134298 0.225078 5 6 0 1.397065 0.073997 -0.448446 6 6 0 1.974864 1.070030 0.190624 7 1 0 -2.387070 1.911877 -0.340315 8 1 0 -1.330898 0.089610 -1.523402 9 1 0 1.326185 0.100999 -1.522046 10 1 0 2.059205 1.082891 1.262556 11 1 0 2.383994 1.915645 -0.329917 12 1 0 -2.055919 1.090342 1.256613 13 1 0 -1.128126 -1.165013 1.259917 14 1 0 -1.142261 -2.034065 -0.254993 15 1 0 1.137297 -2.031517 -0.275161 16 1 0 1.138214 -1.180145 1.249792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316960 0.000000 3 C 2.501872 1.510403 0.000000 4 C 3.537127 2.587996 1.579595 0.000000 5 C 3.572867 2.795422 2.587697 1.510445 0.000000 6 C 3.950060 3.575959 3.534071 2.502558 1.316945 7 H 1.073968 2.092943 3.485174 4.438048 4.208227 8 H 2.072178 1.076258 2.206117 3.009281 2.932159 9 H 3.840711 2.928234 3.011734 2.205739 1.076276 10 H 4.175957 3.988823 3.752389 2.757121 2.093759 11 H 4.470102 4.210140 4.435282 3.485565 2.092784 12 H 1.075288 2.093612 2.755727 3.757074 3.982873 13 H 2.621160 2.126312 1.083046 2.180192 3.290932 14 H 3.244062 2.128912 1.084214 2.185382 3.305983 15 H 4.418152 3.298190 2.185596 1.084186 2.128543 16 H 3.986535 3.299313 2.180063 1.083049 2.126943 6 7 8 9 10 6 C 0.000000 7 H 4.474044 0.000000 8 H 3.850606 2.415751 0.000000 9 H 2.071966 4.296979 2.657108 0.000000 10 H 1.075322 4.798518 4.498996 3.042275 0.000000 11 H 1.073972 4.771077 4.308043 2.415175 1.826181 12 H 4.169407 1.826132 3.042302 4.487580 4.115135 13 H 3.970812 3.689571 3.059748 3.919917 3.900276 14 H 4.421589 4.138512 2.480814 3.501021 4.718872 15 H 3.246239 5.289212 3.485580 2.477504 3.593610 16 H 2.623949 4.951431 3.924206 3.059371 2.443301 11 12 13 14 15 11 H 0.000000 12 H 4.786547 0.000000 13 H 4.934877 2.438737 0.000000 14 H 5.295309 3.589101 1.746541 0.000000 15 H 4.139727 4.721119 2.870442 2.279649 0.000000 16 H 3.692068 3.918883 2.266412 2.862538 1.746516 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): 5.1750016 2.4962432 1.9165818 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 220.4293447141 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.975192 1.070281 0.184548 2 C 2 1.9255 1.100 -1.398355 0.070425 -0.449431 3 C 3 1.9255 1.100 -0.789006 -1.132010 0.231862 4 C 4 1.9255 1.100 0.790572 -1.134298 0.225078 5 C 5 1.9255 1.100 1.397065 0.073997 -0.448446 6 C 6 1.9255 1.100 1.974864 1.070030 0.190624 7 H 7 1.4430 1.100 -2.387070 1.911877 -0.340315 8 H 8 1.4430 1.100 -1.330898 0.089610 -1.523402 9 H 9 1.4430 1.100 1.326185 0.100999 -1.522046 10 H 10 1.4430 1.100 2.059205 1.082891 1.262556 11 H 11 1.4430 1.100 2.383994 1.915645 -0.329917 12 H 12 1.4430 1.100 -2.055919 1.090342 1.256613 13 H 13 1.4430 1.100 -1.128126 -1.165013 1.259917 14 H 14 1.4430 1.100 -1.142261 -2.034065 -0.254993 15 H 15 1.4430 1.100 1.137297 -2.031517 -0.275161 16 H 16 1.4430 1.100 1.138214 -1.180145 1.249792 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000005 -0.000208 -0.000055 Rot= 1.000000 -0.000168 -0.000004 -0.000001 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=8639631. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1219. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1032 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-10 for 1013 976. Iteration 2 A*A^-1 deviation from unit magnitude is 5.11D-15 for 20. Iteration 2 A*A^-1 deviation from orthogonality is 4.64D-15 for 1010 556. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 220. Iteration 2 A^-1*A deviation from orthogonality is 6.85D-16 for 987 532. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.685596449 A.U. after 10 cycles NFock= 10 Conv=0.30D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8965346. 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= 4.07D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-06 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001423386 -0.000664510 -0.000221821 2 6 -0.000213418 0.000401279 0.000116588 3 6 0.000018823 0.000299085 0.000143039 4 6 -0.000000936 0.000255429 0.000023128 5 6 0.000190873 0.000475325 0.000132156 6 6 0.001425820 -0.000696468 -0.000116487 7 1 -0.000128148 -0.000056072 -0.000025674 8 1 0.000044393 0.000075348 0.000117291 9 1 -0.000050037 0.000094695 0.000144410 10 1 0.000180676 -0.000121717 -0.000171130 11 1 0.000126814 -0.000047771 -0.000010383 12 1 -0.000176665 -0.000106208 -0.000151554 13 1 0.000006287 0.000033744 0.000010913 14 1 -0.000000245 0.000021693 0.000022282 15 1 -0.000008315 0.000024801 -0.000007496 16 1 0.000007463 0.000011346 -0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425820 RMS 0.000352441 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 = 0.000000622 at pt 47 Maximum DWI gradient std dev = 0.063507871 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 11.03476 # 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 -1.999642 1.062434 0.181753 2 6 0 -1.400475 0.073478 -0.448894 3 6 0 -0.788627 -1.126762 0.234275 4 6 0 0.790540 -1.129862 0.225190 5 6 0 1.398609 0.078230 -0.447536 6 6 0 1.999516 1.061839 0.189739 7 1 0 -2.414696 1.901371 -0.344827 8 1 0 -1.318817 0.098944 -1.521695 9 1 0 1.312037 0.114368 -1.519666 10 1 0 2.101270 1.065271 1.260194 11 1 0 2.410921 1.906187 -0.331034 12 1 0 -2.096210 1.075722 1.252570 13 1 0 -1.126831 -1.157838 1.262701 14 1 0 -1.142613 -2.029848 -0.250368 15 1 0 1.135735 -2.026460 -0.277430 16 1 0 1.140153 -1.178210 1.249130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317099 0.000000 3 C 2.502378 1.510515 0.000000 4 C 3.548685 2.589008 1.579196 0.000000 5 C 3.593435 2.799089 2.588605 1.510562 0.000000 6 C 3.999166 3.597868 3.544814 2.503285 1.317078 7 H 1.073951 2.093004 3.485548 4.448239 4.227965 8 H 2.072093 1.076205 2.206102 3.001825 2.922097 9 H 3.841988 2.916496 3.004914 2.205582 1.076227 10 H 4.240345 4.020803 3.769486 2.758235 2.093878 11 H 4.519727 4.230775 4.444712 3.486060 2.092790 12 H 1.075244 2.093685 2.756380 3.775372 4.012370 13 H 2.619133 2.126165 1.083055 2.180258 3.290992 14 H 3.237814 2.128354 1.084320 2.184768 3.307670 15 H 4.425235 3.297196 2.185056 1.084285 2.127853 16 H 4.002261 3.302242 2.180085 1.083060 2.126997 6 7 8 9 10 6 C 0.000000 7 H 4.525024 0.000000 8 H 3.855841 2.415515 0.000000 9 H 2.071809 4.296762 2.630900 0.000000 10 H 1.075287 4.865090 4.513279 3.042159 0.000000 11 H 1.073956 4.825639 4.312162 2.414747 1.826206 12 H 4.231404 1.826145 3.042200 4.497293 4.197500 13 H 3.981490 3.688021 3.060918 3.912564 3.919548 14 H 4.430034 4.132990 2.485775 3.497727 4.731209 15 H 3.240672 5.295088 3.477120 2.481407 3.585436 16 H 2.622716 4.966031 3.918561 3.060480 2.440712 11 12 13 14 15 11 H 0.000000 12 H 4.848887 0.000000 13 H 4.944080 2.434869 0.000000 14 H 5.303441 3.579488 1.746433 0.000000 15 H 4.134572 4.733910 2.871535 2.278511 0.000000 16 H 3.691243 3.943890 2.267116 2.860909 1.746406 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): 5.2231463 2.4605892 1.9010369 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 220.1866303453 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.999642 1.062434 0.181753 2 C 2 1.9255 1.100 -1.400475 0.073478 -0.448894 3 C 3 1.9255 1.100 -0.788627 -1.126762 0.234275 4 C 4 1.9255 1.100 0.790540 -1.129862 0.225190 5 C 5 1.9255 1.100 1.398609 0.078230 -0.447536 6 C 6 1.9255 1.100 1.999516 1.061839 0.189739 7 H 7 1.4430 1.100 -2.414696 1.901371 -0.344827 8 H 8 1.4430 1.100 -1.318817 0.098944 -1.521695 9 H 9 1.4430 1.100 1.312037 0.114368 -1.519666 10 H 10 1.4430 1.100 2.101270 1.065271 1.260194 11 H 11 1.4430 1.100 2.410921 1.906187 -0.331034 12 H 12 1.4430 1.100 -2.096210 1.075722 1.252570 13 H 13 1.4430 1.100 -1.126831 -1.157838 1.262701 14 H 14 1.4430 1.100 -1.142613 -2.029848 -0.250368 15 H 15 1.4430 1.100 1.135735 -2.026460 -0.277430 16 H 16 1.4430 1.100 1.140153 -1.178210 1.249130 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000007 -0.000222 -0.000069 Rot= 1.000000 -0.000148 0.000007 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=8631397. 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. Inv3: Mode=1 IEnd= 4961388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 789 626. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-12 for 860 789. Error on total polarization charges = 0.00542 SCF Done: E(RHF) = -231.685819182 A.U. after 10 cycles NFock= 10 Conv=0.27D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8948854. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-08 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 1.11D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001267593 -0.000653138 -0.000239501 2 6 -0.000277669 0.000369717 0.000118110 3 6 0.000017270 0.000321303 0.000163786 4 6 0.000006628 0.000260974 0.000000548 5 6 0.000247611 0.000470435 0.000140849 6 6 0.001270699 -0.000695024 -0.000113920 7 1 -0.000134249 -0.000062704 -0.000029748 8 1 0.000035721 0.000068465 0.000096626 9 1 -0.000043123 0.000094540 0.000131991 10 1 0.000181335 -0.000120880 -0.000150401 11 1 0.000132812 -0.000050952 -0.000009629 12 1 -0.000175949 -0.000099438 -0.000125743 13 1 0.000009807 0.000037196 0.000012955 14 1 -0.000000830 0.000024070 0.000027104 15 1 -0.000010864 0.000029048 -0.000013383 16 1 0.000008395 0.000006388 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270699 RMS 0.000327488 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 = 0.000000590 at pt 13 Maximum DWI gradient std dev = 0.057891386 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 11.32525 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023738 1.054422 0.178567 2 6 0 -1.403157 0.076246 -0.448376 3 6 0 -0.788156 -1.121033 0.237309 4 6 0 0.790610 -1.125377 0.224665 5 6 0 1.400387 0.082783 -0.446566 6 6 0 2.023930 1.053323 0.189182 7 1 0 -2.442830 1.890149 -0.349908 8 1 0 -1.308306 0.107422 -1.519892 9 1 0 1.298280 0.128942 -1.516909 10 1 0 2.143186 1.046292 1.257815 11 1 0 2.437961 1.896565 -0.331288 12 1 0 -2.135332 1.061265 1.247961 13 1 0 -1.124558 -1.149020 1.266428 14 1 0 -1.143360 -2.025673 -0.243769 15 1 0 1.133542 -2.021006 -0.281426 16 1 0 1.142886 -1.177399 1.247527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317197 0.000000 3 C 2.502543 1.510585 0.000000 4 C 3.560085 2.590269 1.578822 0.000000 5 C 3.613793 2.803551 2.589706 1.510639 0.000000 6 C 4.047682 3.620232 3.554992 2.503811 1.317167 7 H 1.073947 2.093051 3.485684 4.458549 4.248085 8 H 2.072056 1.076158 2.206222 2.994782 2.913701 9 H 3.842780 2.905564 2.998823 2.205477 1.076194 10 H 4.304428 4.053224 3.785697 2.759168 2.094043 11 H 4.569017 4.252230 4.453878 3.486400 2.092763 12 H 1.075222 2.093777 2.756579 3.793372 4.041058 13 H 2.616701 2.125898 1.083067 2.180297 3.290445 14 H 3.231164 2.127774 1.084426 2.184080 3.310190 15 H 4.431509 3.295630 2.184481 1.084381 2.127065 16 H 4.018857 3.306062 2.180055 1.083074 2.127043 6 7 8 9 10 6 C 0.000000 7 H 4.576335 0.000000 8 H 3.862571 2.415393 0.000000 9 H 2.071665 4.296469 2.606677 0.000000 10 H 1.075290 4.932384 4.528789 3.042120 0.000000 11 H 1.073950 4.880830 4.318371 2.414345 1.826228 12 H 4.291915 1.826140 3.042170 4.505933 4.278556 13 H 3.990457 3.686045 3.062024 3.905163 3.936702 14 H 4.438399 4.127172 2.491143 3.496407 4.742691 15 H 3.235082 5.300213 3.467942 2.485122 3.577284 16 H 2.621536 4.981868 3.913785 3.061500 2.438341 11 12 13 14 15 11 H 0.000000 12 H 4.909864 0.000000 13 H 4.951750 2.430507 0.000000 14 H 5.312012 3.569097 1.746302 0.000000 15 H 4.129329 4.746046 2.873191 2.277218 0.000000 16 H 3.690410 3.969677 2.267701 2.858401 1.746269 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): 5.2738959 2.4255424 1.8856448 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 219.9489338938 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.023738 1.054422 0.178567 2 C 2 1.9255 1.100 -1.403157 0.076246 -0.448376 3 C 3 1.9255 1.100 -0.788156 -1.121033 0.237309 4 C 4 1.9255 1.100 0.790610 -1.125377 0.224665 5 C 5 1.9255 1.100 1.400387 0.082783 -0.446566 6 C 6 1.9255 1.100 2.023930 1.053323 0.189182 7 H 7 1.4430 1.100 -2.442830 1.890149 -0.349908 8 H 8 1.4430 1.100 -1.308306 0.107422 -1.519892 9 H 9 1.4430 1.100 1.298280 0.128942 -1.516909 10 H 10 1.4430 1.100 2.143186 1.046292 1.257815 11 H 11 1.4430 1.100 2.437961 1.896565 -0.331288 12 H 12 1.4430 1.100 -2.135332 1.061265 1.247961 13 H 13 1.4430 1.100 -1.124558 -1.149020 1.266428 14 H 14 1.4430 1.100 -1.143360 -2.025673 -0.243769 15 H 15 1.4430 1.100 1.133542 -2.021006 -0.281426 16 H 16 1.4430 1.100 1.142886 -1.177399 1.247527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000010 -0.000239 -0.000060 Rot= 1.000000 -0.000152 -0.000013 0.000001 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=8639575. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1140 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-13 for 1279 1276. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.686020335 A.U. after 10 cycles NFock= 10 Conv=0.35D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8965316. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.69D-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= 1.06D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 1.92D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001050324 -0.000596951 -0.000250366 2 6 -0.000277509 0.000325715 0.000118075 3 6 0.000021574 0.000306953 0.000187322 4 6 0.000012953 0.000223330 -0.000043458 5 6 0.000234945 0.000467937 0.000139192 6 6 0.001053701 -0.000659549 -0.000075643 7 1 -0.000115288 -0.000061834 -0.000029741 8 1 0.000022213 0.000055377 0.000083240 9 1 -0.000031633 0.000091460 0.000136034 10 1 0.000148496 -0.000114382 -0.000157276 11 1 0.000113695 -0.000044390 -0.000004147 12 1 -0.000142342 -0.000084692 -0.000115335 13 1 0.000015094 0.000041252 0.000014051 14 1 -0.000001774 0.000022398 0.000036312 15 1 -0.000014278 0.000028976 -0.000020559 16 1 0.000010478 -0.000001600 -0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053701 RMS 0.000285892 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 = 0.000000381 at pt 13 Maximum DWI gradient std dev = 0.065500486 at pt 71 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 11.61570 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047112 1.046417 0.174483 2 6 0 -1.406257 0.078393 -0.447903 3 6 0 -0.787419 -1.114674 0.241730 4 6 0 0.790867 -1.121225 0.222668 5 6 0 1.401842 0.088096 -0.445467 6 6 0 2.047872 1.044390 0.189501 7 1 0 -2.471026 1.878121 -0.356491 8 1 0 -1.299659 0.113795 -1.518125 9 1 0 1.283753 0.146140 -1.513564 10 1 0 2.185104 1.024999 1.255840 11 1 0 2.464175 1.887358 -0.329603 12 1 0 -2.172203 1.048059 1.242366 13 1 0 -1.120175 -1.136957 1.272199 14 1 0 -1.145152 -2.021833 -0.232964 15 1 0 1.130089 -2.014904 -0.289558 16 1 0 1.147541 -1.179540 1.243696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317243 0.000000 3 C 2.502331 1.510616 0.000000 4 C 3.571430 2.591544 1.578414 0.000000 5 C 3.632905 2.808117 2.590706 1.510680 0.000000 6 C 4.095012 3.642862 3.564149 2.504207 1.317208 7 H 1.073950 2.093110 3.485573 4.468942 4.267460 8 H 2.072050 1.076101 2.206494 2.987630 2.906779 9 H 3.841179 2.894196 2.993402 2.205369 1.076172 10 H 4.368231 4.086156 3.800330 2.760003 2.094213 11 H 4.616600 4.273943 4.462228 3.486623 2.092682 12 H 1.075186 2.093785 2.756141 3.811215 4.067445 13 H 2.613678 2.125480 1.083092 2.180331 3.288115 14 H 3.223927 2.127281 1.084549 2.183315 3.314233 15 H 4.436397 3.292417 2.183922 1.084486 2.126210 16 H 4.037810 3.311463 2.179957 1.083104 2.127168 6 7 8 9 10 6 C 0.000000 7 H 4.627489 0.000000 8 H 3.871429 2.415438 0.000000 9 H 2.071512 4.293826 2.583618 0.000000 10 H 1.075307 5.000698 4.546289 3.042108 0.000000 11 H 1.073951 4.935283 4.327188 2.413918 1.826245 12 H 4.349434 1.826100 3.042120 4.511345 4.357389 13 H 3.995877 3.683493 3.063087 3.896881 3.949581 14 H 4.446978 4.121024 2.497282 3.498517 4.752928 15 H 3.229723 5.303598 3.456068 2.488356 3.569639 16 H 2.620647 5.000392 3.910136 3.062427 2.436530 11 12 13 14 15 11 H 0.000000 12 H 4.967043 0.000000 13 H 4.955786 2.425273 0.000000 14 H 5.321500 3.557481 1.746180 0.000000 15 H 4.124202 4.757485 2.876380 2.275955 0.000000 16 H 3.689805 3.997863 2.268295 2.854194 1.746140 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): 5.3266748 2.3918741 1.8707930 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 219.7257399454 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.047112 1.046417 0.174483 2 C 2 1.9255 1.100 -1.406257 0.078393 -0.447903 3 C 3 1.9255 1.100 -0.787419 -1.114674 0.241730 4 C 4 1.9255 1.100 0.790867 -1.121225 0.222668 5 C 5 1.9255 1.100 1.401842 0.088096 -0.445467 6 C 6 1.9255 1.100 2.047872 1.044390 0.189501 7 H 7 1.4430 1.100 -2.471026 1.878121 -0.356491 8 H 8 1.4430 1.100 -1.299659 0.113795 -1.518125 9 H 9 1.4430 1.100 1.283753 0.146140 -1.513564 10 H 10 1.4430 1.100 2.185104 1.024999 1.255840 11 H 11 1.4430 1.100 2.464175 1.887358 -0.329603 12 H 12 1.4430 1.100 -2.172203 1.048059 1.242366 13 H 13 1.4430 1.100 -1.120175 -1.136957 1.272199 14 H 14 1.4430 1.100 -1.145152 -2.021833 -0.232964 15 H 15 1.4430 1.100 1.130089 -2.014904 -0.289558 16 H 16 1.4430 1.100 1.147541 -1.179540 1.243696 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000018 -0.000245 -0.000054 Rot= 1.000000 -0.000176 -0.000047 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=8656039. 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. Inv3: Mode=1 IEnd= 5031075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 812 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-12 for 1149 951. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.686188870 A.U. after 10 cycles NFock= 10 Conv=0.40D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8998381. 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= 4.04D-02 3.72D-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= 1.05D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-08 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.91D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000819316 -0.000492160 -0.000275727 2 6 -0.000254885 0.000246079 0.000111322 3 6 0.000028615 0.000270650 0.000233774 4 6 0.000023232 0.000143141 -0.000117604 5 6 0.000195582 0.000468191 0.000141644 6 6 0.000819411 -0.000595621 -0.000013907 7 1 -0.000086817 -0.000059652 -0.000031358 8 1 0.000007980 0.000034017 0.000062812 9 1 -0.000018605 0.000089592 0.000156041 10 1 0.000104428 -0.000106748 -0.000173959 11 1 0.000085753 -0.000031333 0.000007160 12 1 -0.000099516 -0.000060729 -0.000094720 13 1 0.000026147 0.000048819 0.000009480 14 1 -0.000001140 0.000026112 0.000055213 15 1 -0.000023053 0.000035622 -0.000030850 16 1 0.000012185 -0.000015980 -0.000039320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819411 RMS 0.000238921 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 = 0.000000142 at pt 11 Maximum DWI gradient std dev = 0.081393066 at pt 190 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 = 0.29012 NET REACTION COORDINATE UP TO THIS POINT = 11.90582 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068535 1.039127 0.168567 2 6 0 -1.410002 0.079007 -0.447608 3 6 0 -0.786155 -1.107487 0.248881 4 6 0 0.791496 -1.118282 0.217548 5 6 0 1.402485 0.094711 -0.443986 6 6 0 2.070353 1.035303 0.191857 7 1 0 -2.498276 1.865245 -0.366447 8 1 0 -1.294770 0.114894 -1.516856 9 1 0 1.267748 0.167862 -1.509180 10 1 0 2.226090 1.000602 1.255298 11 1 0 2.487635 1.879843 -0.323913 12 1 0 -2.203659 1.039123 1.235173 13 1 0 -1.111476 -1.118754 1.281976 14 1 0 -1.149134 -2.018992 -0.213754 15 1 0 1.124008 -2.007773 -0.306538 16 1 0 1.156099 -1.188520 1.235109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317258 0.000000 3 C 2.501780 1.510645 0.000000 4 C 3.582819 2.592783 1.577999 0.000000 5 C 3.648990 2.812533 2.591426 1.510724 0.000000 6 C 4.138956 3.665555 3.571336 2.504809 1.317216 7 H 1.073959 2.093221 3.485272 4.479407 4.284476 8 H 2.072094 1.076038 2.206973 2.980165 2.902868 9 H 3.834674 2.881870 2.989282 2.205124 1.076171 10 H 4.430155 4.119513 3.811893 2.761278 2.094404 11 H 4.659187 4.295333 4.468773 3.486950 2.092526 12 H 1.075131 2.093673 2.755000 3.828958 4.088492 13 H 2.609999 2.124902 1.083165 2.180438 3.281987 14 H 3.216141 2.127049 1.084724 2.182508 3.321371 15 H 4.438655 3.285690 2.183513 1.084631 2.125296 16 H 4.061797 3.320096 2.179808 1.083190 2.127616 6 7 8 9 10 6 C 0.000000 7 H 4.676845 0.000000 8 H 3.884702 2.415698 0.000000 9 H 2.071270 4.286010 2.563077 0.000000 10 H 1.075344 5.069250 4.567907 3.042074 0.000000 11 H 1.073960 4.986114 4.341054 2.413268 1.826301 12 H 4.399512 1.826051 3.042029 4.510126 4.429962 13 H 3.994040 3.680321 3.064138 3.886726 3.953698 14 H 4.456269 4.114705 2.504547 3.507389 4.761113 15 H 3.225566 5.303282 3.438179 2.490060 3.564300 16 H 2.620997 5.024432 3.908831 3.063228 2.436707 11 12 13 14 15 11 H 0.000000 12 H 5.014559 0.000000 13 H 4.952178 2.418985 0.000000 14 H 5.332836 3.544500 1.746154 0.000000 15 H 4.119871 4.768000 2.882902 2.275063 0.000000 16 H 3.690310 4.031175 2.269132 2.846575 1.746105 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): 5.3782327 2.3611544 1.8571359 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 219.5237248086 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.068535 1.039127 0.168567 2 C 2 1.9255 1.100 -1.410002 0.079007 -0.447608 3 C 3 1.9255 1.100 -0.786155 -1.107487 0.248881 4 C 4 1.9255 1.100 0.791496 -1.118282 0.217548 5 C 5 1.9255 1.100 1.402485 0.094711 -0.443986 6 C 6 1.9255 1.100 2.070353 1.035303 0.191857 7 H 7 1.4430 1.100 -2.498276 1.865245 -0.366447 8 H 8 1.4430 1.100 -1.294770 0.114894 -1.516856 9 H 9 1.4430 1.100 1.267748 0.167862 -1.509180 10 H 10 1.4430 1.100 2.226090 1.000602 1.255298 11 H 11 1.4430 1.100 2.487635 1.879843 -0.323913 12 H 12 1.4430 1.100 -2.203659 1.039123 1.235173 13 H 13 1.4430 1.100 -1.111476 -1.118754 1.281976 14 H 14 1.4430 1.100 -1.149134 -2.018992 -0.213754 15 H 15 1.4430 1.100 1.124008 -2.007773 -0.306538 16 H 16 1.4430 1.100 1.156099 -1.188520 1.235109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000035 -0.000232 -0.000057 Rot= 1.000000 -0.000216 -0.000084 0.000015 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=8650469. 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. Inv3: Mode=1 IEnd= 5015547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1009 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 6.87D-14 for 1137 950. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -231.686330314 A.U. after 10 cycles NFock= 10 Conv=0.45D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8987304. 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= 4.03D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-08 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 1.95D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000671510 -0.000347644 -0.000334588 2 6 -0.000243001 0.000100820 0.000084901 3 6 0.000041279 0.000237032 0.000345840 4 6 0.000046065 0.000023516 -0.000234004 5 6 0.000155501 0.000473847 0.000141737 6 6 0.000661229 -0.000525544 0.000096328 7 1 -0.000060998 -0.000066498 -0.000035324 8 1 -0.000004165 0.000001093 0.000030685 9 1 -0.000008327 0.000092680 0.000197194 10 1 0.000069125 -0.000103909 -0.000203324 11 1 0.000060344 -0.000018187 0.000029146 12 1 -0.000066448 -0.000027679 -0.000060174 13 1 0.000054407 0.000067567 -0.000020678 14 1 0.000010276 0.000056490 0.000102031 15 1 -0.000050005 0.000073454 -0.000036269 16 1 0.000006227 -0.000037039 -0.000103501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671510 RMS 0.000212034 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 = 0.000000283 at pt 89 Maximum DWI gradient std dev = 0.107347796 at pt 36 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 = 0.28875 NET REACTION COORDINATE UP TO THIS POINT = 12.19457 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085910 1.033599 0.160346 2 6 0 -1.414669 0.077072 -0.447768 3 6 0 -0.784167 -1.099680 0.259357 4 6 0 0.792548 -1.117282 0.208464 5 6 0 1.402253 0.102493 -0.441915 6 6 0 2.089353 1.026963 0.197042 7 1 0 -2.522499 1.852067 -0.380870 8 1 0 -1.296038 0.107503 -1.516794 9 1 0 1.251440 0.193747 -1.503546 10 1 0 2.262715 0.974494 1.257036 11 1 0 2.505735 1.875457 -0.312974 12 1 0 -2.225238 1.037869 1.226367 13 1 0 -1.097128 -1.093067 1.296464 14 1 0 -1.155557 -2.017760 -0.183776 15 1 0 1.114391 -1.999579 -0.334522 16 1 0 1.169230 -1.206549 1.220299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317312 0.000000 3 C 2.501043 1.510730 0.000000 4 C 3.593622 2.594017 1.577634 0.000000 5 C 3.660185 2.817043 2.591802 1.510822 0.000000 6 C 4.175429 3.687308 3.575418 2.505917 1.317200 7 H 1.073972 2.093412 3.484897 4.489308 4.297490 8 H 2.072282 1.076019 2.207718 2.973012 2.904508 9 H 3.822537 2.869916 2.987386 2.204621 1.076165 10 H 4.485171 4.151492 3.818515 2.763408 2.094568 11 H 4.692117 4.315314 4.472412 3.487606 2.092295 12 H 1.075096 2.093533 2.753345 3.845495 4.100828 13 H 2.605986 2.124242 1.083318 2.180643 3.270815 14 H 3.208547 2.127240 1.084974 2.181702 3.332342 15 H 4.437002 3.274362 2.183353 1.084834 2.124407 16 H 4.091173 3.332666 2.179585 1.083360 2.128579 6 7 8 9 10 6 C 0.000000 7 H 4.720589 0.000000 8 H 3.904294 2.416203 0.000000 9 H 2.070832 4.272359 2.548972 0.000000 10 H 1.075358 5.133337 4.594620 3.041884 0.000000 11 H 1.073980 5.028747 4.362147 2.412233 1.826397 12 H 4.435688 1.826059 3.042027 4.500251 4.488506 13 H 3.982074 3.676812 3.065185 3.874496 3.945239 14 H 4.465960 4.108886 2.512651 3.525080 4.765933 15 H 3.223828 5.297574 3.412876 2.489192 3.563259 16 H 2.623405 5.054477 3.911005 3.063808 2.440084 11 12 13 14 15 11 H 0.000000 12 H 5.045120 0.000000 13 H 4.937920 2.412143 0.000000 14 H 5.345923 3.531231 1.746305 0.000000 15 H 4.117306 4.776566 2.893561 2.275020 0.000000 16 H 3.692687 4.069381 2.270475 2.834454 1.746246 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): 5.4223610 2.3358419 1.8457748 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 219.3513630279 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.085910 1.033599 0.160346 2 C 2 1.9255 1.100 -1.414669 0.077072 -0.447768 3 C 3 1.9255 1.100 -0.784167 -1.099680 0.259357 4 C 4 1.9255 1.100 0.792548 -1.117282 0.208464 5 C 5 1.9255 1.100 1.402253 0.102493 -0.441915 6 C 6 1.9255 1.100 2.089353 1.026963 0.197042 7 H 7 1.4430 1.100 -2.522499 1.852067 -0.380870 8 H 8 1.4430 1.100 -1.296038 0.107503 -1.516794 9 H 9 1.4430 1.100 1.251440 0.193747 -1.503546 10 H 10 1.4430 1.100 2.262715 0.974494 1.257036 11 H 11 1.4430 1.100 2.505735 1.875457 -0.312974 12 H 12 1.4430 1.100 -2.225238 1.037869 1.226367 13 H 13 1.4430 1.100 -1.097128 -1.093067 1.296464 14 H 14 1.4430 1.100 -1.155557 -2.017760 -0.183776 15 H 15 1.4430 1.100 1.114391 -1.999579 -0.334522 16 H 16 1.4430 1.100 1.169230 -1.206549 1.220299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000054 -0.000185 -0.000063 Rot= 1.000000 -0.000188 -0.000088 0.000018 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=8655983. 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. Inv3: Mode=1 IEnd= 5031075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 935 57. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-12 for 784 759. Error on total polarization charges = 0.00544 SCF Done: E(RHF) = -231.686470655 A.U. after 10 cycles NFock= 10 Conv=0.60D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8998352. 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= 4.03D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 6.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-08 3.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.90D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000537776 -0.000229556 -0.000411454 2 6 -0.000261517 -0.000084924 0.000040920 3 6 0.000063002 0.000229025 0.000548214 4 6 0.000081989 -0.000117410 -0.000393669 5 6 0.000094651 0.000499386 0.000134128 6 6 0.000544927 -0.000485600 0.000233344 7 1 -0.000049549 -0.000087108 -0.000038705 8 1 -0.000015838 -0.000042285 0.000015125 9 1 -0.000012116 0.000101351 0.000231272 10 1 0.000065216 -0.000108625 -0.000214826 11 1 0.000045290 -0.000015657 0.000062929 12 1 -0.000050966 0.000008796 -0.000044463 13 1 0.000108081 0.000101622 -0.000096702 14 1 0.000042250 0.000131839 0.000188375 15 1 -0.000103177 0.000159886 -0.000026452 16 1 -0.000014467 -0.000060742 -0.000228035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548214 RMS 0.000219569 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 = 0.000000307 at pt 13 Maximum DWI gradient std dev = 0.158854219 at pt 37 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 = 0.28795 NET REACTION COORDINATE UP TO THIS POINT = 12.48252 # 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 -2.097425 1.030246 0.150889 2 6 0 -1.419831 0.072454 -0.448252 3 6 0 -0.781349 -1.091730 0.272537 4 6 0 0.793729 -1.118117 0.195984 5 6 0 1.400783 0.110789 -0.439721 6 6 0 2.103178 1.019982 0.204312 7 1 0 -2.541626 1.839464 -0.398019 8 1 0 -1.303445 0.091626 -1.517842 9 1 0 1.235156 0.221761 -1.497229 10 1 0 2.292707 0.948431 1.260412 11 1 0 2.516858 1.874514 -0.297834 12 1 0 -2.234855 1.044498 1.217095 13 1 0 -1.077591 -1.061340 1.314320 14 1 0 -1.163380 -2.017945 -0.144518 15 1 0 1.101372 -1.990510 -0.371104 16 1 0 1.185700 -1.231779 1.199739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317371 0.000000 3 C 2.499927 1.510802 0.000000 4 C 3.602258 2.594677 1.577158 0.000000 5 C 3.664925 2.820888 2.591344 1.510909 0.000000 6 C 4.200955 3.706109 3.575539 2.507229 1.317106 7 H 1.073986 2.093625 3.484267 4.497189 4.304955 8 H 2.072696 1.076074 2.208704 2.966280 2.911282 9 H 3.804738 2.858602 2.987244 2.203884 1.076137 10 H 4.528907 4.179690 3.819421 2.765965 2.094665 11 H 4.712298 4.332155 4.472371 3.488392 2.092004 12 H 1.075122 2.093446 2.751062 3.859002 4.103013 13 H 2.601608 2.123506 1.083510 2.180765 3.254671 14 H 3.201745 2.127861 1.085245 2.180804 3.345682 15 H 4.430547 3.258564 2.183281 1.085036 2.123632 16 H 4.122590 3.347491 2.179128 1.083552 2.129924 6 7 8 9 10 6 C 0.000000 7 H 4.754845 0.000000 8 H 3.928452 2.417029 0.000000 9 H 2.070232 4.253152 2.542018 0.000000 10 H 1.075355 5.187977 4.624405 3.041554 0.000000 11 H 1.074015 5.059597 4.388830 2.410996 1.826473 12 H 4.454757 1.826108 3.042264 4.481677 4.528789 13 H 3.959964 3.672896 3.066184 3.860046 3.924410 14 H 4.474493 4.104074 2.521096 3.549519 4.766314 15 H 3.224559 5.285911 3.381338 2.486001 3.566300 16 H 2.627369 5.087073 3.915672 3.064125 2.445907 11 12 13 14 15 11 H 0.000000 12 H 5.055958 0.000000 13 H 4.913079 2.404843 0.000000 14 H 5.359002 3.518609 1.746614 0.000000 15 H 4.116720 4.781638 2.907213 2.276224 0.000000 16 H 3.696453 4.108763 2.272590 2.818379 1.746520 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): 5.4554192 2.3182405 1.8381354 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 219.2384546028 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.097425 1.030246 0.150889 2 C 2 1.9255 1.100 -1.419831 0.072454 -0.448252 3 C 3 1.9255 1.100 -0.781349 -1.091730 0.272537 4 C 4 1.9255 1.100 0.793729 -1.118117 0.195984 5 C 5 1.9255 1.100 1.400783 0.110789 -0.439721 6 C 6 1.9255 1.100 2.103178 1.019982 0.204312 7 H 7 1.4430 1.100 -2.541626 1.839464 -0.398019 8 H 8 1.4430 1.100 -1.303445 0.091626 -1.517842 9 H 9 1.4430 1.100 1.235156 0.221761 -1.497229 10 H 10 1.4430 1.100 2.292707 0.948431 1.260412 11 H 11 1.4430 1.100 2.516858 1.874514 -0.297834 12 H 12 1.4430 1.100 -2.234855 1.044498 1.217095 13 H 13 1.4430 1.100 -1.077591 -1.061340 1.314320 14 H 14 1.4430 1.100 -1.163380 -2.017945 -0.144518 15 H 15 1.4430 1.100 1.101372 -1.990510 -0.371104 16 H 16 1.4430 1.100 1.185700 -1.231779 1.199739 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000073 -0.000108 -0.000053 Rot= 1.000000 -0.000117 -0.000177 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=8655981. 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. Inv3: Mode=1 IEnd= 5031075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 919 346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 6.97D-12 for 1259 1223. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.686637997 A.U. after 10 cycles NFock= 10 Conv=0.66D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8998350. 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= 4.03D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 1.88D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000463224 -0.000125368 -0.000513074 2 6 -0.000293318 -0.000283697 0.000005523 3 6 0.000103915 0.000227585 0.000801443 4 6 0.000114505 -0.000270513 -0.000604837 5 6 0.000003397 0.000522257 0.000119292 6 6 0.000512825 -0.000437419 0.000412820 7 1 -0.000041203 -0.000105483 -0.000040091 8 1 -0.000036906 -0.000091907 0.000043236 9 1 -0.000028104 0.000113685 0.000245739 10 1 0.000067368 -0.000113994 -0.000207971 11 1 0.000025037 -0.000018876 0.000102256 12 1 -0.000020972 0.000045911 -0.000077386 13 1 0.000174318 0.000141941 -0.000193403 14 1 0.000084196 0.000224275 0.000291122 15 1 -0.000165380 0.000256511 -0.000015983 16 1 -0.000036455 -0.000084907 -0.000368685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801443 RMS 0.000265274 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 = 0.000000328 at pt 19 Maximum DWI gradient std dev = 0.179632566 at pt 36 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 = 0.28899 NET REACTION COORDINATE UP TO THIS POINT = 12.77151 # 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 -2.104844 1.028356 0.141154 2 6 0 -1.425100 0.066214 -0.448697 3 6 0 -0.777809 -1.083895 0.286790 4 6 0 0.794731 -1.119929 0.181779 5 6 0 1.398678 0.118888 -0.437597 6 6 0 2.113073 1.014142 0.212533 7 1 0 -2.556844 1.827570 -0.415977 8 1 0 -1.314487 0.070740 -1.519147 9 1 0 1.219816 0.249556 -1.490639 10 1 0 2.316868 0.923740 1.264488 11 1 0 2.523032 1.875713 -0.280616 12 1 0 -2.236457 1.056049 1.207878 13 1 0 -1.054988 -1.027090 1.332834 14 1 0 -1.170908 -2.018425 -0.100893 15 1 0 1.086055 -1.980806 -0.411160 16 1 0 1.203067 -1.260142 1.175731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317457 0.000000 3 C 2.498766 1.510853 0.000000 4 C 3.608920 2.594626 1.576454 0.000000 5 C 3.665617 2.824291 2.590081 1.510975 0.000000 6 C 4.218544 3.722158 3.572740 2.508631 1.317008 7 H 1.073984 2.093870 3.483600 4.503123 4.308853 8 H 2.073232 1.076159 2.209663 2.959669 2.921187 9 H 3.784526 2.848656 2.987951 2.202991 1.076087 10 H 4.563371 4.203889 3.816218 2.768708 2.094745 11 H 4.723678 4.346296 4.469539 3.489227 2.091710 12 H 1.075170 2.093398 2.748711 3.869865 4.098788 13 H 2.597529 2.122770 1.083635 2.180598 3.235455 14 H 3.195887 2.128685 1.085436 2.179664 3.359203 15 H 4.420627 3.240000 2.183020 1.085153 2.123004 16 H 4.153293 3.362328 2.178337 1.083669 2.131388 6 7 8 9 10 6 C 0.000000 7 H 4.781717 0.000000 8 H 3.954351 2.418034 0.000000 9 H 2.069612 4.231807 2.540764 0.000000 10 H 1.075321 5.233922 4.654350 3.041180 0.000000 11 H 1.074043 5.081907 4.417968 2.409754 1.826500 12 H 4.462160 1.826143 3.042619 4.458503 4.555598 13 H 3.931706 3.669196 3.066981 3.844029 3.896130 14 H 4.480985 4.100216 2.529164 3.576408 4.762896 15 H 3.226991 5.270148 3.346503 2.481467 3.571986 16 H 2.632153 5.119027 3.920675 3.064147 2.453115 11 12 13 14 15 11 H 0.000000 12 H 5.053731 0.000000 13 H 4.881774 2.398114 0.000000 14 H 5.370457 3.507231 1.746927 0.000000 15 H 4.117606 4.783603 2.921499 2.278500 0.000000 16 H 3.700925 4.146818 2.275480 2.800093 1.746788 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): 5.4802160 2.3062081 1.8333027 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 219.1734529423 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.104844 1.028356 0.141154 2 C 2 1.9255 1.100 -1.425100 0.066214 -0.448697 3 C 3 1.9255 1.100 -0.777809 -1.083895 0.286790 4 C 4 1.9255 1.100 0.794731 -1.119929 0.181779 5 C 5 1.9255 1.100 1.398678 0.118888 -0.437597 6 C 6 1.9255 1.100 2.113073 1.014142 0.212533 7 H 7 1.4430 1.100 -2.556844 1.827570 -0.415977 8 H 8 1.4430 1.100 -1.314487 0.070740 -1.519147 9 H 9 1.4430 1.100 1.219816 0.249556 -1.490639 10 H 10 1.4430 1.100 2.316868 0.923740 1.264488 11 H 11 1.4430 1.100 2.523032 1.875713 -0.280616 12 H 12 1.4430 1.100 -2.236457 1.056049 1.207878 13 H 13 1.4430 1.100 -1.054988 -1.027090 1.332834 14 H 14 1.4430 1.100 -1.170908 -2.018425 -0.100893 15 H 15 1.4430 1.100 1.086055 -1.980806 -0.411160 16 H 16 1.4430 1.100 1.203067 -1.260142 1.175731 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000079 -0.000035 -0.000051 Rot= 1.000000 -0.000061 -0.000241 0.000012 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=8642043. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1217. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1260 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-13 for 1011 972. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.686852529 A.U. after 10 cycles NFock= 10 Conv=0.64D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8970673. 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= 4.03D-02 3.92D-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= 1.05D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.04D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000404435 -0.000075885 -0.000633662 2 6 -0.000358480 -0.000445690 -0.000010084 3 6 0.000170968 0.000286121 0.001047437 4 6 0.000126990 -0.000372139 -0.000846610 5 6 -0.000075803 0.000570469 0.000124180 6 6 0.000511474 -0.000426650 0.000576838 7 1 -0.000042505 -0.000118790 -0.000050859 8 1 -0.000063979 -0.000136104 0.000082185 9 1 -0.000045625 0.000134243 0.000238087 10 1 0.000078725 -0.000127532 -0.000177472 11 1 0.000010330 -0.000021690 0.000136510 12 1 0.000008932 0.000076123 -0.000127334 13 1 0.000225355 0.000180931 -0.000240108 14 1 0.000107165 0.000275997 0.000370485 15 1 -0.000209118 0.000312638 -0.000031864 16 1 -0.000039993 -0.000112044 -0.000457730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047437 RMS 0.000324450 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 = 0.000000656 at pt 11 Maximum DWI gradient std dev = 0.158332628 at pt 26 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 = 0.29004 NET REACTION COORDINATE UP TO THIS POINT = 13.06155 # 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 -2.110011 1.027224 0.131384 2 6 0 -1.430393 0.059129 -0.448984 3 6 0 -0.773714 -1.076077 0.301268 4 6 0 0.795391 -1.122059 0.166818 5 6 0 1.396359 0.126638 -0.435508 6 6 0 2.120730 1.008857 0.221209 7 1 0 -2.569865 1.816030 -0.434074 8 1 0 -1.327433 0.047259 -1.520224 9 1 0 1.205471 0.276641 -1.483808 10 1 0 2.337369 0.900061 1.268818 11 1 0 2.526602 1.877820 -0.262302 12 1 0 -2.233731 1.070195 1.198583 13 1 0 -1.030675 -0.991962 1.350710 14 1 0 -1.177436 -2.018491 -0.055570 15 1 0 1.069115 -1.970463 -0.452039 16 1 0 1.220088 -1.289415 1.149727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317542 0.000000 3 C 2.497684 1.510893 0.000000 4 C 3.614144 2.593941 1.575526 0.000000 5 C 3.664294 2.827591 2.588161 1.511027 0.000000 6 C 4.231734 3.736525 3.568076 2.510037 1.316929 7 H 1.073975 2.094116 3.482982 4.507592 4.311030 8 H 2.073782 1.076242 2.210503 2.952931 2.932909 9 H 3.763594 2.840062 2.988899 2.202065 1.076044 10 H 4.592288 4.225405 3.810527 2.771475 2.094853 11 H 4.730399 4.358933 4.464885 3.490059 2.091432 12 H 1.075205 2.093343 2.746508 3.878930 4.091223 13 H 2.593999 2.122137 1.083712 2.180148 3.214395 14 H 3.190773 2.129617 1.085574 2.178324 3.371996 15 H 4.408328 3.219751 2.182526 1.085218 2.122544 16 H 4.182511 3.376314 2.177302 1.083737 2.132897 6 7 8 9 10 6 C 0.000000 7 H 4.804436 0.000000 8 H 3.980840 2.419072 0.000000 9 H 2.069038 4.210086 2.543531 0.000000 10 H 1.075292 5.274447 4.683674 3.040854 0.000000 11 H 1.074063 5.099735 4.448248 2.408576 1.826513 12 H 4.463223 1.826150 3.042973 4.433177 4.574805 13 H 3.900052 3.665975 3.067622 3.826773 3.863959 14 H 4.485459 4.097032 2.536737 3.603574 4.756659 15 H 3.230403 5.251669 3.309935 2.476412 3.579067 16 H 2.637301 5.149365 3.924946 3.064025 2.460956 11 12 13 14 15 11 H 0.000000 12 H 5.044523 0.000000 13 H 4.846821 2.392274 0.000000 14 H 5.379951 3.496948 1.747262 0.000000 15 H 4.119411 4.783195 2.935385 2.281773 0.000000 16 H 3.705696 4.183182 2.279212 2.780722 1.747076 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): 5.5007660 2.2972597 1.8301466 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 219.1386740199 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.110011 1.027224 0.131384 2 C 2 1.9255 1.100 -1.430393 0.059129 -0.448984 3 C 3 1.9255 1.100 -0.773714 -1.076077 0.301268 4 C 4 1.9255 1.100 0.795391 -1.122059 0.166818 5 C 5 1.9255 1.100 1.396359 0.126638 -0.435508 6 C 6 1.9255 1.100 2.120730 1.008857 0.221209 7 H 7 1.4430 1.100 -2.569865 1.816030 -0.434074 8 H 8 1.4430 1.100 -1.327433 0.047259 -1.520224 9 H 9 1.4430 1.100 1.205471 0.276641 -1.483808 10 H 10 1.4430 1.100 2.337369 0.900061 1.268818 11 H 11 1.4430 1.100 2.526602 1.877820 -0.262302 12 H 12 1.4430 1.100 -2.233731 1.070195 1.198583 13 H 13 1.4430 1.100 -1.030675 -0.991962 1.350710 14 H 14 1.4430 1.100 -1.177436 -2.018491 -0.055570 15 H 15 1.4430 1.100 1.069115 -1.970463 -0.452039 16 H 16 1.4430 1.100 1.220088 -1.289415 1.149727 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000081 0.000017 -0.000054 Rot= 1.000000 -0.000034 -0.000261 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=8639353. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1217. Iteration 1 A*A^-1 deviation from orthogonality is 5.94D-15 for 1217 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 8.22D-12 for 967 933. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.687120907 A.U. after 10 cycles NFock= 10 Conv=0.68D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8965199. 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= 4.03D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-08 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000362908 -0.000052613 -0.000760565 2 6 -0.000437689 -0.000588373 -0.000007057 3 6 0.000255893 0.000385798 0.001271162 4 6 0.000120125 -0.000429730 -0.001095713 5 6 -0.000131339 0.000637061 0.000139233 6 6 0.000520459 -0.000456146 0.000726119 7 1 -0.000048289 -0.000131174 -0.000066427 8 1 -0.000090236 -0.000175912 0.000110317 9 1 -0.000060316 0.000158770 0.000231604 10 1 0.000090430 -0.000146326 -0.000151856 11 1 0.000001392 -0.000022525 0.000165976 12 1 0.000034568 0.000101527 -0.000167972 13 1 0.000263013 0.000216802 -0.000251473 14 1 0.000117282 0.000299536 0.000428976 15 1 -0.000238747 0.000341152 -0.000061400 16 1 -0.000033638 -0.000137846 -0.000510923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271162 RMS 0.000385482 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 = 0.000000625 at pt 15 Maximum DWI gradient std dev = 0.136223797 at pt 12 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 13.35192 # 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 -2.113939 1.026469 0.121659 2 6 0 -1.435746 0.051549 -0.449036 3 6 0 -0.769152 -1.068172 0.315679 4 6 0 0.795670 -1.124170 0.151486 5 6 0 1.394014 0.134068 -0.433459 6 6 0 2.127149 1.003745 0.230101 7 1 0 -2.581734 1.804547 -0.452068 8 1 0 -1.341569 0.022234 -1.520832 9 1 0 1.191930 0.303113 -1.476720 10 1 0 2.355639 0.876878 1.273132 11 1 0 2.528868 1.880197 -0.243288 12 1 0 -2.228535 1.085814 1.189114 13 1 0 -1.005235 -0.956556 1.367522 14 1 0 -1.182742 -2.017838 -0.009606 15 1 0 1.050903 -1.959451 -0.492689 16 1 0 1.236333 -1.318611 1.122365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317614 0.000000 3 C 2.496721 1.510931 0.000000 4 C 3.618282 2.592713 1.574409 0.000000 5 C 3.662003 2.831006 2.585707 1.511073 0.000000 6 C 4.242534 3.749950 3.562123 2.511382 1.316865 7 H 1.073965 2.094349 3.482442 4.510933 4.312473 8 H 2.074324 1.076325 2.211203 2.945960 2.945896 9 H 3.742569 2.832684 2.989809 2.201184 1.076015 10 H 4.617943 4.245190 3.803190 2.774129 2.094980 11 H 4.734733 4.370864 4.458953 3.490852 2.091177 12 H 1.075228 2.093264 2.744511 3.886710 4.081841 13 H 2.591098 2.121673 1.083774 2.179472 3.192082 14 H 3.186246 2.130603 1.085694 2.176857 3.383788 15 H 4.394242 3.198351 2.181842 1.085264 2.122276 16 H 4.210123 3.389196 2.176105 1.083789 2.134415 6 7 8 9 10 6 C 0.000000 7 H 4.824958 0.000000 8 H 4.007634 2.420104 0.000000 9 H 2.068515 4.188646 2.549403 0.000000 10 H 1.075275 5.311736 4.712324 3.040577 0.000000 11 H 1.074079 5.115424 4.479333 2.407478 1.826523 12 H 4.460765 1.826145 3.043307 4.406685 4.589702 13 H 3.866307 3.663324 3.068182 3.808413 3.829603 14 H 4.488073 4.094335 2.543801 3.630193 4.748151 15 H 3.234387 5.231193 3.272319 2.471315 3.586812 16 H 2.642541 5.177895 3.928096 3.063854 2.468957 11 12 13 14 15 11 H 0.000000 12 H 5.031472 0.000000 13 H 4.809549 2.387376 0.000000 14 H 5.387516 3.487587 1.747658 0.000000 15 H 4.121829 4.780880 2.948539 2.286033 0.000000 16 H 3.710529 4.217941 2.283816 2.760833 1.747415 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): 5.5194755 2.2899799 1.8280123 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 219.1232872603 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.113939 1.026469 0.121659 2 C 2 1.9255 1.100 -1.435746 0.051549 -0.449036 3 C 3 1.9255 1.100 -0.769152 -1.068172 0.315679 4 C 4 1.9255 1.100 0.795670 -1.124170 0.151486 5 C 5 1.9255 1.100 1.394014 0.134068 -0.433459 6 C 6 1.9255 1.100 2.127149 1.003745 0.230101 7 H 7 1.4430 1.100 -2.581734 1.804547 -0.452068 8 H 8 1.4430 1.100 -1.341569 0.022234 -1.520832 9 H 9 1.4430 1.100 1.191930 0.303113 -1.476720 10 H 10 1.4430 1.100 2.355639 0.876878 1.273132 11 H 11 1.4430 1.100 2.528868 1.880197 -0.243288 12 H 12 1.4430 1.100 -2.228535 1.085814 1.189114 13 H 13 1.4430 1.100 -1.005235 -0.956556 1.367522 14 H 14 1.4430 1.100 -1.182742 -2.017838 -0.009606 15 H 15 1.4430 1.100 1.050903 -1.959451 -0.492689 16 H 16 1.4430 1.100 1.236333 -1.318611 1.122365 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000081 0.000055 -0.000058 Rot= 1.000000 -0.000021 -0.000271 0.000019 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=8642129. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1218. Iteration 1 A*A^-1 deviation from orthogonality is 7.39D-15 for 1218 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-12 for 1064 1024. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.687441785 A.U. after 10 cycles NFock= 10 Conv=0.71D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8970719. 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= 4.03D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.35D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000338580 -0.000042493 -0.000882004 2 6 -0.000518043 -0.000721255 0.000008137 3 6 0.000349714 0.000501620 0.001464893 4 6 0.000097447 -0.000455200 -0.001330722 5 6 -0.000168990 0.000706133 0.000155474 6 6 0.000536735 -0.000509142 0.000860423 7 1 -0.000055596 -0.000143968 -0.000082067 8 1 -0.000114489 -0.000210820 0.000132661 9 1 -0.000070916 0.000180858 0.000229919 10 1 0.000100236 -0.000166285 -0.000134411 11 1 -0.000003708 -0.000023440 0.000192620 12 1 0.000056059 0.000124924 -0.000199338 13 1 0.000292676 0.000247931 -0.000251545 14 1 0.000124305 0.000312927 0.000474888 15 1 -0.000261735 0.000357413 -0.000091882 16 1 -0.000025118 -0.000159204 -0.000547048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464893 RMS 0.000443866 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 = 0.000000532 at pt 11 Maximum DWI gradient std dev = 0.112020453 at pt 17 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 13.64238 # 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 -2.117175 1.025885 0.111968 2 6 0 -1.441197 0.043619 -0.448810 3 6 0 -0.764166 -1.060112 0.329920 4 6 0 0.795569 -1.126082 0.135961 5 6 0 1.391740 0.141232 -0.431460 6 6 0 2.132857 0.998600 0.239112 7 1 0 -2.593037 1.792908 -0.469934 8 1 0 -1.356571 -0.003870 -1.520835 9 1 0 1.179129 0.329046 -1.469383 10 1 0 2.372404 0.853885 1.277316 11 1 0 2.530537 1.882515 -0.223725 12 1 0 -2.221812 1.102419 1.179369 13 1 0 -0.978953 -0.921107 1.383122 14 1 0 -1.186741 -2.016333 0.036562 15 1 0 1.031620 -1.947749 -0.532644 16 1 0 1.251669 -1.347262 1.093958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317673 0.000000 3 C 2.495900 1.510965 0.000000 4 C 3.621548 2.591000 1.573133 0.000000 5 C 3.659290 2.834671 2.582800 1.511115 0.000000 6 C 4.252020 3.762856 3.555177 2.512618 1.316815 7 H 1.073955 2.094562 3.481990 4.513343 4.313695 8 H 2.074839 1.076408 2.211760 2.938714 2.959900 9 H 3.721810 2.826507 2.990592 2.200374 1.075994 10 H 4.641544 4.263754 3.794603 2.776575 2.095111 11 H 4.737904 4.382565 4.452038 3.491581 2.090952 12 H 1.075245 2.093176 2.742779 3.893521 4.071414 13 H 2.588853 2.121401 1.083832 2.178613 3.168826 14 H 3.182213 2.131604 1.085812 2.175312 3.394509 15 H 4.378691 3.176067 2.181001 1.085306 2.122208 16 H 4.236182 3.400913 2.174810 1.083838 2.135915 6 7 8 9 10 6 C 0.000000 7 H 4.844352 0.000000 8 H 4.034659 2.421084 0.000000 9 H 2.068056 4.167856 2.557979 0.000000 10 H 1.075264 5.346985 4.740322 3.040348 0.000000 11 H 1.074092 5.130269 4.511159 2.406498 1.826529 12 H 4.456232 1.826140 3.043620 4.379543 4.601976 13 H 3.831109 3.661279 3.068695 3.789061 3.793862 14 H 4.488939 4.092007 2.550360 3.655956 4.737630 15 H 3.238719 5.209087 3.233983 2.466381 3.594831 16 H 2.647701 5.204631 3.929982 3.063656 2.476836 11 12 13 14 15 11 H 0.000000 12 H 5.016179 0.000000 13 H 4.770616 2.383458 0.000000 14 H 5.393229 3.479079 1.748119 0.000000 15 H 4.124695 4.776959 2.960837 2.291250 0.000000 16 H 3.715272 4.251271 2.289301 2.740727 1.747810 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): 5.5376693 2.2836088 1.8265412 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 219.1212868557 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.117175 1.025885 0.111968 2 C 2 1.9255 1.100 -1.441197 0.043619 -0.448810 3 C 3 1.9255 1.100 -0.764166 -1.060112 0.329920 4 C 4 1.9255 1.100 0.795569 -1.126082 0.135961 5 C 5 1.9255 1.100 1.391740 0.141232 -0.431460 6 C 6 1.9255 1.100 2.132857 0.998600 0.239112 7 H 7 1.4430 1.100 -2.593037 1.792908 -0.469934 8 H 8 1.4430 1.100 -1.356571 -0.003870 -1.520835 9 H 9 1.4430 1.100 1.179129 0.329046 -1.469383 10 H 10 1.4430 1.100 2.372404 0.853885 1.277316 11 H 11 1.4430 1.100 2.530537 1.882515 -0.223725 12 H 12 1.4430 1.100 -2.221812 1.102419 1.179369 13 H 13 1.4430 1.100 -0.978953 -0.921107 1.383122 14 H 14 1.4430 1.100 -1.186741 -2.016333 0.036562 15 H 15 1.4430 1.100 1.031620 -1.947749 -0.532644 16 H 16 1.4430 1.100 1.251669 -1.347262 1.093958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000081 0.000084 -0.000063 Rot= 1.000000 -0.000010 -0.000275 0.000025 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=8625783. 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. Inv3: Mode=1 IEnd= 4945968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1070 153. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 318. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-12 for 1269 1002. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.687810140 A.U. after 10 cycles NFock= 10 Conv=0.73D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8937811. 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= 4.03D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-08 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000326656 -0.000039821 -0.000989760 2 6 -0.000595511 -0.000842757 0.000034576 3 6 0.000446627 0.000618853 0.001622448 4 6 0.000062922 -0.000455001 -0.001535845 5 6 -0.000192377 0.000768770 0.000168977 6 6 0.000558470 -0.000576213 0.000975787 7 1 -0.000063054 -0.000157262 -0.000095467 8 1 -0.000136434 -0.000241172 0.000152298 9 1 -0.000077763 0.000199669 0.000230360 10 1 0.000107152 -0.000185230 -0.000121937 11 1 -0.000005765 -0.000025661 0.000216076 12 1 0.000073570 0.000145519 -0.000226344 13 1 0.000316996 0.000273045 -0.000249106 14 1 0.000132137 0.000323314 0.000510107 15 1 -0.000280968 0.000368146 -0.000117600 16 1 -0.000019346 -0.000174199 -0.000574569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622448 RMS 0.000496284 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 = 0.000000553 at pt 23 Maximum DWI gradient std dev = 0.097515639 at pt 25 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.93286 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120024 1.025361 0.102297 2 6 0 -1.446783 0.035408 -0.448272 3 6 0 -0.758788 -1.051865 0.343939 4 6 0 0.795097 -1.127682 0.120345 5 6 0 1.389581 0.148181 -0.429522 6 6 0 2.138173 0.993293 0.248188 7 1 0 -2.604110 1.780978 -0.487676 8 1 0 -1.372302 -0.030833 -1.520140 9 1 0 1.167005 0.354533 -1.461804 10 1 0 2.388084 0.830878 1.281312 11 1 0 2.532042 1.884570 -0.203688 12 1 0 -2.214080 1.119774 1.169265 13 1 0 -0.952010 -0.885770 1.397451 14 1 0 -1.189399 -2.013923 0.082671 15 1 0 1.011411 -1.935351 -0.571656 16 1 0 1.266036 -1.375096 1.064704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317720 0.000000 3 C 2.495239 1.510992 0.000000 4 C 3.624065 2.588847 1.571720 0.000000 5 C 3.656446 2.838667 2.579504 1.511155 0.000000 6 C 4.260816 3.775515 3.547425 2.513709 1.316775 7 H 1.073948 2.094749 3.481636 4.514931 4.314971 8 H 2.075315 1.076492 2.212170 2.931192 2.974810 9 H 3.701483 2.821520 2.991211 2.199653 1.075978 10 H 4.663790 4.281406 3.784996 2.778743 2.095241 11 H 4.740631 4.394345 4.444334 3.492225 2.090757 12 H 1.075259 2.093089 2.741360 3.899544 4.060355 13 H 2.587296 2.121335 1.083887 2.177592 3.144826 14 H 3.178631 2.132582 1.085929 2.173722 3.404140 15 H 4.361870 3.153067 2.180016 1.085350 2.122338 16 H 4.260730 3.411452 2.173452 1.083887 2.137369 6 7 8 9 10 6 C 0.000000 7 H 4.863249 0.000000 8 H 4.061928 2.421980 0.000000 9 H 2.067670 4.147888 2.569045 0.000000 10 H 1.075258 5.380893 4.767723 3.040169 0.000000 11 H 1.074103 5.145040 4.543756 2.405659 1.826531 12 H 4.450448 1.826135 3.043910 4.351994 4.612583 13 H 3.794854 3.659874 3.069186 3.768809 3.757206 14 H 4.488149 4.089984 2.556385 3.680710 4.725253 15 H 3.243253 5.185571 3.195137 2.461735 3.602879 16 H 2.652657 5.229600 3.930558 3.063440 2.484398 11 12 13 14 15 11 H 0.000000 12 H 4.999558 0.000000 13 H 4.730439 2.380566 0.000000 14 H 5.397163 3.471414 1.748636 0.000000 15 H 4.127894 4.771623 2.972209 2.297365 0.000000 16 H 3.719813 4.283283 2.295624 2.720597 1.748254 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): 5.5561430 2.2777069 1.8255180 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 219.1291441901 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.120024 1.025361 0.102297 2 C 2 1.9255 1.100 -1.446783 0.035408 -0.448272 3 C 3 1.9255 1.100 -0.758788 -1.051865 0.343939 4 C 4 1.9255 1.100 0.795097 -1.127682 0.120345 5 C 5 1.9255 1.100 1.389581 0.148181 -0.429522 6 C 6 1.9255 1.100 2.138173 0.993293 0.248188 7 H 7 1.4430 1.100 -2.604110 1.780978 -0.487676 8 H 8 1.4430 1.100 -1.372302 -0.030833 -1.520140 9 H 9 1.4430 1.100 1.167005 0.354533 -1.461804 10 H 10 1.4430 1.100 2.388084 0.830878 1.281312 11 H 11 1.4430 1.100 2.532042 1.884570 -0.203688 12 H 12 1.4430 1.100 -2.214080 1.119774 1.169265 13 H 13 1.4430 1.100 -0.952010 -0.885770 1.397451 14 H 14 1.4430 1.100 -1.189399 -2.013923 0.082671 15 H 15 1.4430 1.100 1.011411 -1.935351 -0.571656 16 H 16 1.4430 1.100 1.266036 -1.375096 1.064704 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000082 0.000108 -0.000068 Rot= 1.000000 0.000002 -0.000277 0.000032 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=8642215. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 1139 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 865. Iteration 1 A^-1*A deviation from orthogonality is 5.47D-13 for 1086 1075. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.688219173 A.U. after 10 cycles NFock= 10 Conv=0.74D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8970765. 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= 4.03D-02 4.17D-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= 1.05D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-08 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000324773 -0.000042581 -0.001079920 2 6 -0.000668675 -0.000948966 0.000071115 3 6 0.000540154 0.000728145 0.001740594 4 6 0.000020935 -0.000432604 -0.001705954 5 6 -0.000202205 0.000819199 0.000178980 6 6 0.000584302 -0.000649504 0.001069877 7 1 -0.000070001 -0.000170402 -0.000105765 8 1 -0.000155727 -0.000267350 0.000170822 9 1 -0.000082106 0.000215252 0.000232461 10 1 0.000112253 -0.000202854 -0.000113348 11 1 -0.000005187 -0.000029468 0.000236329 12 1 0.000087931 0.000162474 -0.000250936 13 1 0.000335034 0.000292388 -0.000247550 14 1 0.000141824 0.000332297 0.000534039 15 1 -0.000297274 0.000375948 -0.000136603 16 1 -0.000016486 -0.000181973 -0.000594141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740594 RMS 0.000540731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 23 Maximum DWI gradient std dev = 0.087085705 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 14.22335 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122673 1.024833 0.092633 2 6 0 -1.452535 0.026956 -0.447401 3 6 0 -0.753056 -1.043423 0.357691 4 6 0 0.794270 -1.128898 0.104704 5 6 0 1.387557 0.154967 -0.427643 6 6 0 2.143317 0.987735 0.257296 7 1 0 -2.615161 1.768673 -0.505287 8 1 0 -1.388702 -0.058532 -1.518679 9 1 0 1.155447 0.379697 -1.453958 10 1 0 2.403025 0.807669 1.285063 11 1 0 2.533652 1.886240 -0.183214 12 1 0 -2.205637 1.137736 1.158738 13 1 0 -0.924585 -0.850663 1.410470 14 1 0 -1.190704 -2.010597 0.128491 15 1 0 0.990394 -1.922255 -0.609583 16 1 0 1.279417 -1.401936 1.034758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317755 0.000000 3 C 2.494752 1.511011 0.000000 4 C 3.625915 2.586301 1.570200 0.000000 5 C 3.653637 2.843044 2.575870 1.511189 0.000000 6 C 4.269327 3.788119 3.539019 2.514627 1.316745 7 H 1.073942 2.094905 3.481387 4.515776 4.316460 8 H 2.075746 1.076578 2.212424 2.923427 2.990577 9 H 3.681605 2.817651 2.991610 2.199031 1.075966 10 H 4.685188 4.298406 3.774574 2.780582 2.095366 11 H 4.743361 4.406406 4.435984 3.492765 2.090595 12 H 1.075272 2.093006 2.740277 3.904876 4.048885 13 H 2.586425 2.121470 1.083939 2.176443 3.120248 14 H 3.175482 2.133502 1.086045 2.172114 3.412679 15 H 4.343918 3.129478 2.178895 1.085396 2.122661 16 H 4.283810 3.420832 2.172072 1.083936 2.138751 6 7 8 9 10 6 C 0.000000 7 H 4.882060 0.000000 8 H 4.089489 2.422776 0.000000 9 H 2.067362 4.128767 2.582427 0.000000 10 H 1.075258 5.413971 4.794629 3.040041 0.000000 11 H 1.074114 5.160216 4.577168 2.404976 1.826531 12 H 4.443928 1.826136 3.044175 4.324082 4.622193 13 H 3.757864 3.659112 3.069657 3.747702 3.720051 14 H 4.485786 4.088231 2.561822 3.704332 4.711175 15 H 3.247884 5.160800 3.155950 2.457478 3.610775 16 H 2.657311 5.252832 3.929839 3.063217 2.491486 11 12 13 14 15 11 H 0.000000 12 H 4.982163 0.000000 13 H 4.689336 2.378696 0.000000 14 H 5.399382 3.464606 1.749210 0.000000 15 H 4.131352 4.764988 2.982628 2.304289 0.000000 16 H 3.724066 4.314036 2.302756 2.700608 1.748749 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): 5.5754332 2.2719903 1.8247917 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 219.1444109966 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.122673 1.024833 0.092633 2 C 2 1.9255 1.100 -1.452535 0.026956 -0.447401 3 C 3 1.9255 1.100 -0.753056 -1.043423 0.357691 4 C 4 1.9255 1.100 0.794270 -1.128898 0.104704 5 C 5 1.9255 1.100 1.387557 0.154967 -0.427643 6 C 6 1.9255 1.100 2.143317 0.987735 0.257296 7 H 7 1.4430 1.100 -2.615161 1.768673 -0.505287 8 H 8 1.4430 1.100 -1.388702 -0.058532 -1.518679 9 H 9 1.4430 1.100 1.155447 0.379697 -1.453958 10 H 10 1.4430 1.100 2.403025 0.807669 1.285063 11 H 11 1.4430 1.100 2.533652 1.886240 -0.183214 12 H 12 1.4430 1.100 -2.205637 1.137736 1.158738 13 H 13 1.4430 1.100 -0.924585 -0.850663 1.410470 14 H 14 1.4430 1.100 -1.190704 -2.010597 0.128491 15 H 15 1.4430 1.100 0.990394 -1.922255 -0.609583 16 H 16 1.4430 1.100 1.279417 -1.401936 1.034758 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000083 0.000128 -0.000074 Rot= 1.000000 0.000011 -0.000279 0.000039 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=8636721. 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. Inv3: Mode=1 IEnd= 4976832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 6.84D-15 for 1071 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-11 for 1276 1197. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.688661158 A.U. after 10 cycles NFock= 10 Conv=0.75D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8959759. 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= 4.03D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000329961 -0.000050156 -0.001150653 2 6 -0.000736048 -0.001038480 0.000114373 3 6 0.000624899 0.000825647 0.001816062 4 6 -0.000025307 -0.000391003 -0.001837865 5 6 -0.000201321 0.000859672 0.000185231 6 6 0.000614344 -0.000725245 0.001141760 7 1 -0.000076153 -0.000182831 -0.000112487 8 1 -0.000172210 -0.000288723 0.000189529 9 1 -0.000083449 0.000227121 0.000235909 10 1 0.000115467 -0.000218642 -0.000109009 11 1 -0.000002443 -0.000035046 0.000253370 12 1 0.000098702 0.000175624 -0.000273411 13 1 0.000346267 0.000304913 -0.000246432 14 1 0.000152101 0.000338932 0.000547622 15 1 -0.000308740 0.000381012 -0.000147012 16 1 -0.000016150 -0.000182795 -0.000606987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837865 RMS 0.000576188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 23 Maximum DWI gradient std dev = 0.080037627 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.51385 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125247 1.024253 0.082970 2 6 0 -1.458484 0.018286 -0.446181 3 6 0 -0.747009 -1.034794 0.371137 4 6 0 0.793114 -1.129672 0.089088 5 6 0 1.385683 0.161642 -0.425825 6 6 0 2.148442 0.981863 0.266415 7 1 0 -2.626326 1.755937 -0.522755 8 1 0 -1.405738 -0.086892 -1.516399 9 1 0 1.144396 0.404651 -1.445829 10 1 0 2.417459 0.784103 1.288525 11 1 0 2.535570 1.887440 -0.162308 12 1 0 -2.196695 1.156199 1.147732 13 1 0 -0.896838 -0.815887 1.422168 14 1 0 -1.190672 -2.006380 0.173854 15 1 0 0.968723 -1.908483 -0.646303 16 1 0 1.291822 -1.427625 1.004257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317779 0.000000 3 C 2.494445 1.511020 0.000000 4 C 3.627156 2.583411 1.568608 0.000000 5 C 3.650972 2.847850 2.571961 1.511214 0.000000 6 C 4.277834 3.800814 3.530086 2.515342 1.316724 7 H 1.073938 2.095029 3.481243 4.515934 4.318261 8 H 2.076130 1.076667 2.212517 2.915464 3.007183 9 H 3.662198 2.814882 2.991785 2.198526 1.075955 10 H 4.706083 4.314929 3.763488 2.782029 2.095475 11 H 4.746417 4.418913 4.427114 3.493182 2.090469 12 H 1.075283 2.092930 2.739550 3.909589 4.037159 13 H 2.586225 2.121796 1.083990 2.175201 3.095245 14 H 3.172764 2.134348 1.086158 2.170532 3.420167 15 H 4.324978 3.105451 2.177672 1.085442 2.123178 16 H 4.305443 3.429083 2.170712 1.083984 2.140027 6 7 8 9 10 6 C 0.000000 7 H 4.901059 0.000000 8 H 4.117385 2.423464 0.000000 9 H 2.067138 4.110521 2.598034 0.000000 10 H 1.075262 5.446555 4.821106 3.039961 0.000000 11 H 1.074123 5.176136 4.611449 2.404465 1.826531 12 H 4.437040 1.826142 3.044417 4.295843 4.631273 13 H 3.720403 3.658980 3.070112 3.725823 3.682716 14 H 4.481947 4.086734 2.566640 3.726793 4.695519 15 H 3.252521 5.134941 3.116621 2.453710 3.618344 16 H 2.661549 5.274345 3.927863 3.062987 2.497920 11 12 13 14 15 11 H 0.000000 12 H 4.964399 0.000000 13 H 4.647577 2.377828 0.000000 14 H 5.399974 3.458674 1.749829 0.000000 15 H 4.135008 4.757174 2.992099 2.311975 0.000000 16 H 3.727926 4.343556 2.310651 2.680915 1.749276 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): 5.5959292 2.2662563 1.8242466 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 219.1650465799 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.125247 1.024253 0.082970 2 C 2 1.9255 1.100 -1.458484 0.018286 -0.446181 3 C 3 1.9255 1.100 -0.747009 -1.034794 0.371137 4 C 4 1.9255 1.100 0.793114 -1.129672 0.089088 5 C 5 1.9255 1.100 1.385683 0.161642 -0.425825 6 C 6 1.9255 1.100 2.148442 0.981863 0.266415 7 H 7 1.4430 1.100 -2.626326 1.755937 -0.522755 8 H 8 1.4430 1.100 -1.405738 -0.086892 -1.516399 9 H 9 1.4430 1.100 1.144396 0.404651 -1.445829 10 H 10 1.4430 1.100 2.417459 0.784103 1.288525 11 H 11 1.4430 1.100 2.535570 1.887440 -0.162308 12 H 12 1.4430 1.100 -2.196695 1.156199 1.147732 13 H 13 1.4430 1.100 -0.896838 -0.815887 1.422168 14 H 14 1.4430 1.100 -1.190672 -2.006380 0.173854 15 H 15 1.4430 1.100 0.968723 -1.908483 -0.646303 16 H 16 1.4430 1.100 1.291822 -1.427625 1.004257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000085 0.000143 -0.000078 Rot= 1.000000 0.000016 -0.000279 0.000046 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=8617555. 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. Inv3: Mode=1 IEnd= 4922883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1210. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1281 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1188. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-10 for 1252 1186. Iteration 2 A*A^-1 deviation from unit magnitude is 5.55D-15 for 538. Iteration 2 A*A^-1 deviation from orthogonality is 5.14D-15 for 1194 385. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 520. Iteration 2 A^-1*A deviation from orthogonality is 6.76D-16 for 773 703. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.689127827 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8921370. 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= 4.03D-02 4.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 9.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-08 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000340198 -0.000061660 -0.001201206 2 6 -0.000797157 -0.001110577 0.000161747 3 6 0.000697154 0.000906807 0.001850798 4 6 -0.000072510 -0.000332246 -0.001928032 5 6 -0.000189839 0.000889351 0.000187748 6 6 0.000646511 -0.000798908 0.001190468 7 1 -0.000081263 -0.000194012 -0.000115572 8 1 -0.000186550 -0.000305232 0.000207742 9 1 -0.000081687 0.000236271 0.000240411 10 1 0.000117000 -0.000231648 -0.000108088 11 1 0.000002195 -0.000042214 0.000266934 12 1 0.000106251 0.000185129 -0.000294158 13 1 0.000350718 0.000309466 -0.000247157 14 1 0.000162360 0.000343712 0.000550836 15 1 -0.000314393 0.000382745 -0.000150861 16 1 -0.000018593 -0.000176983 -0.000611610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928032 RMS 0.000601987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000551 at pt 23 Maximum DWI gradient std dev = 0.075011718 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.80435 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127826 1.023593 0.073295 2 6 0 -1.464675 0.009399 -0.444604 3 6 0 -0.740692 -1.025997 0.384236 4 6 0 0.791656 -1.129955 0.073544 5 6 0 1.383979 0.168256 -0.424062 6 6 0 2.153664 0.975644 0.275533 7 1 0 -2.637710 1.742717 -0.540072 8 1 0 -1.423484 -0.115914 -1.513256 9 1 0 1.133816 0.429512 -1.437381 10 1 0 2.431564 0.760084 1.291658 11 1 0 2.537952 1.888111 -0.140981 12 1 0 -2.187346 1.175134 1.136192 13 1 0 -0.868943 -0.781569 1.432542 14 1 0 -1.189329 -2.001323 0.218582 15 1 0 0.946571 -1.894056 -0.681728 16 1 0 1.303259 -1.452029 0.973350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317793 0.000000 3 C 2.494322 1.511016 0.000000 4 C 3.627829 2.580239 1.566981 0.000000 5 C 3.648525 2.853154 2.567843 1.511228 0.000000 6 C 4.286532 3.813739 3.520751 2.515833 1.316709 7 H 1.073936 2.095117 3.481206 4.515454 4.320459 8 H 2.076468 1.076762 2.212448 2.907414 3.024722 9 H 3.643265 2.813229 2.991752 2.198160 1.075943 10 H 4.726720 4.331144 3.751894 2.783046 2.095564 11 H 4.750030 4.432016 4.417848 3.493464 2.090379 12 H 1.075295 2.092871 2.739201 3.913709 4.025241 13 H 2.586688 2.122311 1.084038 2.173899 3.069984 14 H 3.170490 2.135095 1.086267 2.169013 3.426657 15 H 4.305189 3.081148 2.176388 1.085488 2.123876 16 H 4.325638 3.436250 2.169399 1.084028 2.141167 6 7 8 9 10 6 C 0.000000 7 H 4.920455 0.000000 8 H 4.145751 2.424034 0.000000 9 H 2.066985 4.093175 2.615919 0.000000 10 H 1.075270 5.478900 4.847299 3.039915 0.000000 11 H 1.074130 5.193062 4.646743 2.404113 1.826532 12 H 4.430000 1.826154 3.044646 4.267242 4.640126 13 H 3.682747 3.659476 3.070560 3.703272 3.645530 14 H 4.476737 4.085486 2.570769 3.748090 4.678432 15 H 3.257085 5.108155 3.077399 2.450519 3.625454 16 H 2.665283 5.294155 3.924733 3.062765 2.503564 11 12 13 14 15 11 H 0.000000 12 H 4.946509 0.000000 13 H 4.605442 2.377961 0.000000 14 H 5.399037 3.453684 1.750470 0.000000 15 H 4.138802 4.748284 3.000642 2.320373 0.000000 16 H 3.731318 4.371822 2.319231 2.661652 1.749827 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): 5.6178953 2.2603486 1.8237786 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 219.1889815564 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.127826 1.023593 0.073295 2 C 2 1.9255 1.100 -1.464675 0.009399 -0.444604 3 C 3 1.9255 1.100 -0.740692 -1.025997 0.384236 4 C 4 1.9255 1.100 0.791656 -1.129955 0.073544 5 C 5 1.9255 1.100 1.383979 0.168256 -0.424062 6 C 6 1.9255 1.100 2.153664 0.975644 0.275533 7 H 7 1.4430 1.100 -2.637710 1.742717 -0.540072 8 H 8 1.4430 1.100 -1.423484 -0.115914 -1.513256 9 H 9 1.4430 1.100 1.133816 0.429512 -1.437381 10 H 10 1.4430 1.100 2.431564 0.760084 1.291658 11 H 11 1.4430 1.100 2.537952 1.888111 -0.140981 12 H 12 1.4430 1.100 -2.187346 1.175134 1.136192 13 H 13 1.4430 1.100 -0.868943 -0.781569 1.432542 14 H 14 1.4430 1.100 -1.189329 -2.001323 0.218582 15 H 15 1.4430 1.100 0.946571 -1.894056 -0.681728 16 H 16 1.4430 1.100 1.303259 -1.452029 0.973350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000087 0.000154 -0.000082 Rot= 1.000000 0.000019 -0.000277 0.000052 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=8642245. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 943 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 9.41D-10 for 1270 1217. Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 5. Iteration 2 A*A^-1 deviation from orthogonality is 5.33D-15 for 921 58. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 269. Iteration 2 A^-1*A deviation from orthogonality is 5.39D-16 for 516 451. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.689610759 A.U. after 10 cycles NFock= 10 Conv=0.78D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8970781. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 5.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-08 6.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-12 2.64D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000353981 -0.000076688 -0.001231632 2 6 -0.000851137 -0.001164908 0.000208724 3 6 0.000752775 0.000968125 0.001844386 4 6 -0.000117553 -0.000259840 -0.001976725 5 6 -0.000172448 0.000911483 0.000187049 6 6 0.000682955 -0.000867299 0.001217696 7 1 -0.000085108 -0.000203644 -0.000114879 8 1 -0.000197422 -0.000315774 0.000227842 9 1 -0.000078759 0.000240423 0.000245073 10 1 0.000116951 -0.000240723 -0.000109417 11 1 0.000008292 -0.000050414 0.000276862 12 1 0.000111669 0.000191062 -0.000314162 13 1 0.000347986 0.000306957 -0.000248213 14 1 0.000172555 0.000345565 0.000543204 15 1 -0.000314229 0.000381678 -0.000147410 16 1 -0.000022547 -0.000166002 -0.000608397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976725 RMS 0.000618082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000542 at pt 23 Maximum DWI gradient std dev = 0.071438183 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 15.09485 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130476 1.022822 0.063590 2 6 0 -1.471133 0.000295 -0.442667 3 6 0 -0.734154 -1.017064 0.396946 4 6 0 0.789928 -1.129700 0.058121 5 6 0 1.382443 0.174869 -0.422330 6 6 0 2.159096 0.969048 0.284636 7 1 0 -2.649390 1.728967 -0.557237 8 1 0 -1.441937 -0.145573 -1.509204 9 1 0 1.123625 0.454380 -1.428563 10 1 0 2.445512 0.735532 1.294423 11 1 0 2.540933 1.888206 -0.119243 12 1 0 -2.177674 1.194511 1.124052 13 1 0 -0.841088 -0.747842 1.441607 14 1 0 -1.186699 -1.995496 0.262484 15 1 0 0.924112 -1.878983 -0.715796 16 1 0 1.313753 -1.475057 0.942172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317798 0.000000 3 C 2.494388 1.510995 0.000000 4 C 3.627966 2.576834 1.565348 0.000000 5 C 3.646332 2.858984 2.563572 1.511228 0.000000 6 C 4.295600 3.827012 3.511147 2.516084 1.316704 7 H 1.073936 2.095167 3.481275 4.514371 4.323089 8 H 2.076755 1.076862 2.212207 2.899351 3.043206 9 H 3.624751 2.812643 2.991484 2.197930 1.075927 10 H 4.747331 4.347202 3.739964 2.783611 2.095638 11 H 4.754406 4.445840 4.408315 3.493599 2.090331 12 H 1.075307 2.092835 2.739250 3.917247 4.013153 13 H 2.587799 2.123006 1.084081 2.172570 3.044626 14 H 3.168677 2.135725 1.086373 2.167584 3.432193 15 H 4.284673 3.056711 2.175074 1.085531 2.124735 16 H 4.344423 3.442387 2.168168 1.084071 2.142158 6 7 8 9 10 6 C 0.000000 7 H 4.940422 0.000000 8 H 4.174648 2.424476 0.000000 9 H 2.066914 4.076693 2.636012 0.000000 10 H 1.075283 5.511224 4.873287 3.039915 0.000000 11 H 1.074136 5.211204 4.683109 2.403942 1.826531 12 H 4.423011 1.826169 3.044860 4.238185 4.649036 13 H 3.645189 3.660589 3.070998 3.680125 3.608851 14 H 4.470275 4.084487 2.574148 3.768174 4.660082 15 H 3.261492 5.080587 3.038486 2.447944 3.631986 16 H 2.668447 5.312297 3.920535 3.062558 2.508318 11 12 13 14 15 11 H 0.000000 12 H 4.928717 0.000000 13 H 4.563230 2.379083 0.000000 14 H 5.396675 3.449706 1.751119 0.000000 15 H 4.142668 4.738405 3.008288 2.329406 0.000000 16 H 3.734181 4.398833 2.328437 2.642932 1.750381 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): 5.6415852 2.2541455 1.8232967 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 219.2146415823 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.130476 1.022822 0.063590 2 C 2 1.9255 1.100 -1.471133 0.000295 -0.442667 3 C 3 1.9255 1.100 -0.734154 -1.017064 0.396946 4 C 4 1.9255 1.100 0.789928 -1.129700 0.058121 5 C 5 1.9255 1.100 1.382443 0.174869 -0.422330 6 C 6 1.9255 1.100 2.159096 0.969048 0.284636 7 H 7 1.4430 1.100 -2.649390 1.728967 -0.557237 8 H 8 1.4430 1.100 -1.441937 -0.145573 -1.509204 9 H 9 1.4430 1.100 1.123625 0.454380 -1.428563 10 H 10 1.4430 1.100 2.445512 0.735532 1.294423 11 H 11 1.4430 1.100 2.540933 1.888206 -0.119243 12 H 12 1.4430 1.100 -2.177674 1.194511 1.124052 13 H 13 1.4430 1.100 -0.841088 -0.747842 1.441607 14 H 14 1.4430 1.100 -1.186699 -1.995496 0.262484 15 H 15 1.4430 1.100 0.924112 -1.878983 -0.715796 16 H 16 1.4430 1.100 1.313753 -1.475057 0.942172 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000090 0.000162 -0.000086 Rot= 1.000000 0.000019 -0.000273 0.000054 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=8636835. 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. Inv3: Mode=1 IEnd= 4976832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 959 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 8.57D-12 for 1283 1241. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.690101442 A.U. after 10 cycles NFock= 10 Conv=0.79D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8959819. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 5.11D-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= 1.05D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-08 6.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.65D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000368873 -0.000092548 -0.001241932 2 6 -0.000894889 -0.001198497 0.000253706 3 6 0.000788222 0.001005696 0.001799310 4 6 -0.000157221 -0.000177963 -0.001981707 5 6 -0.000150700 0.000926024 0.000186526 6 6 0.000721340 -0.000927137 0.001221055 7 1 -0.000087210 -0.000211176 -0.000110520 8 1 -0.000205833 -0.000320829 0.000248324 9 1 -0.000072800 0.000241013 0.000249960 10 1 0.000115538 -0.000246552 -0.000113819 11 1 0.000015465 -0.000059539 0.000282643 12 1 0.000114311 0.000192061 -0.000333220 13 1 0.000337742 0.000297900 -0.000248720 14 1 0.000181640 0.000344289 0.000524968 15 1 -0.000308534 0.000377005 -0.000138952 16 1 -0.000028197 -0.000149746 -0.000597623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981707 RMS 0.000623934 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= -0.0000679691 Current lowest Hessian eigenvalue = 0.0000105087 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 23 Maximum DWI gradient std dev = 0.069105299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 15.38535 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133240 1.021925 0.053842 2 6 0 -1.477894 -0.009022 -0.440370 3 6 0 -0.727456 -1.008029 0.409226 4 6 0 0.787952 -1.128866 0.042867 5 6 0 1.381079 0.181536 -0.420604 6 6 0 2.164844 0.962047 0.293705 7 1 0 -2.661422 1.714668 -0.574229 8 1 0 -1.461165 -0.175874 -1.504200 9 1 0 1.113806 0.479346 -1.419328 10 1 0 2.459458 0.710362 1.296764 11 1 0 2.544663 1.887668 -0.097116 12 1 0 -2.167717 1.214297 1.111252 13 1 0 -0.813486 -0.714837 1.449391 14 1 0 -1.182830 -1.988984 0.305361 15 1 0 0.901510 -1.863279 -0.748467 16 1 0 1.323326 -1.496620 0.910866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317792 0.000000 3 C 2.494643 1.510955 0.000000 4 C 3.627587 2.573252 1.563740 0.000000 5 C 3.644419 2.865384 2.559219 1.511211 0.000000 6 C 4.305189 3.840753 3.501421 2.516082 1.316709 7 H 1.073938 2.095177 3.481449 4.512724 4.326189 8 H 2.076993 1.076965 2.211789 2.891390 3.062723 9 H 3.606651 2.813143 2.991010 2.197849 1.075907 10 H 4.768103 4.363243 3.727870 2.783694 2.095689 11 H 4.759735 4.460518 4.398660 3.493581 2.090325 12 H 1.075320 2.092820 2.739695 3.920184 4.000891 13 H 2.589527 2.123866 1.084116 2.171252 3.019351 14 H 3.167351 2.136217 1.086473 2.166261 3.436831 15 H 4.263544 3.032285 2.173760 1.085572 2.125735 16 H 4.361813 3.447553 2.167042 1.084109 2.142978 6 7 8 9 10 6 C 0.000000 7 H 4.961108 0.000000 8 H 4.204197 2.424791 0.000000 9 H 2.066921 4.061103 2.658382 0.000000 10 H 1.075301 5.543705 4.899194 3.039952 0.000000 11 H 1.074140 5.230764 4.720673 2.403948 1.826530 12 H 4.416232 1.826188 3.045059 4.208609 4.658231 13 H 3.608047 3.662295 3.071428 3.656512 3.573045 14 H 4.462694 4.083742 2.576693 3.787049 4.640647 15 H 3.265670 5.052380 3.000117 2.446020 3.637829 16 H 2.670971 5.328799 3.915394 3.062376 2.512067 11 12 13 14 15 11 H 0.000000 12 H 4.911223 0.000000 13 H 4.521270 2.381142 0.000000 14 H 5.393016 3.446806 1.751762 0.000000 15 H 4.146542 4.727598 3.015080 2.338980 0.000000 16 H 3.736455 4.424547 2.338196 2.624857 1.750930 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): 5.6672180 2.2475355 1.8227089 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 219.2403004788 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.133240 1.021925 0.053842 2 C 2 1.9255 1.100 -1.477894 -0.009022 -0.440370 3 C 3 1.9255 1.100 -0.727456 -1.008029 0.409226 4 C 4 1.9255 1.100 0.787952 -1.128866 0.042867 5 C 5 1.9255 1.100 1.381079 0.181536 -0.420604 6 C 6 1.9255 1.100 2.164844 0.962047 0.293705 7 H 7 1.4430 1.100 -2.661422 1.714668 -0.574229 8 H 8 1.4430 1.100 -1.461165 -0.175874 -1.504200 9 H 9 1.4430 1.100 1.113806 0.479346 -1.419328 10 H 10 1.4430 1.100 2.459458 0.710362 1.296764 11 H 11 1.4430 1.100 2.544663 1.887668 -0.097116 12 H 12 1.4430 1.100 -2.167717 1.214297 1.111252 13 H 13 1.4430 1.100 -0.813486 -0.714837 1.449391 14 H 14 1.4430 1.100 -1.182830 -1.988984 0.305361 15 H 15 1.4430 1.100 0.901510 -1.863279 -0.748467 16 H 16 1.4430 1.100 1.323326 -1.496620 0.910866 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000094 0.000165 -0.000089 Rot= 1.000000 0.000015 -0.000266 0.000057 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=8650615. 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. Inv3: Mode=1 IEnd= 5015547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1244. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 1244 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1061. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-10 for 796 790. Iteration 2 A*A^-1 deviation from unit magnitude is 5.44D-15 for 5. Iteration 2 A*A^-1 deviation from orthogonality is 4.52D-15 for 279 44. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 518. Iteration 2 A^-1*A deviation from orthogonality is 6.04D-16 for 516 471. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.690591527 A.U. after 10 cycles NFock= 10 Conv=0.78D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8987381. 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= 4.00D-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= 1.06D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-08 6.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.65D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000382181 -0.000108104 -0.001232421 2 6 -0.000931048 -0.001213030 0.000292608 3 6 0.000800413 0.001018340 0.001719032 4 6 -0.000190006 -0.000090478 -0.001945837 5 6 -0.000122738 0.000934631 0.000187913 6 6 0.000761165 -0.000976053 0.001201446 7 1 -0.000087717 -0.000216324 -0.000102609 8 1 -0.000210902 -0.000319085 0.000269055 9 1 -0.000065418 0.000237059 0.000253315 10 1 0.000112619 -0.000248545 -0.000120656 11 1 0.000023782 -0.000069307 0.000284072 12 1 0.000114646 0.000188521 -0.000350926 13 1 0.000320785 0.000283681 -0.000247912 14 1 0.000189027 0.000339182 0.000497120 15 1 -0.000297562 0.000368496 -0.000125577 16 1 -0.000034864 -0.000128984 -0.000578622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945837 RMS 0.000620048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 24 Maximum DWI gradient std dev = 0.067813791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 15.67585 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136157 1.020889 0.044039 2 6 0 -1.485008 -0.018558 -0.437723 3 6 0 -0.720671 -0.998931 0.421032 4 6 0 0.785755 -1.127408 0.027839 5 6 0 1.379901 0.188309 -0.418854 6 6 0 2.171021 0.954617 0.302714 7 1 0 -2.673859 1.699808 -0.591017 8 1 0 -1.481234 -0.206797 -1.498209 9 1 0 1.104352 0.504457 -1.409639 10 1 0 2.473539 0.684508 1.298626 11 1 0 2.549314 1.886435 -0.074634 12 1 0 -2.157495 1.234461 1.097734 13 1 0 -0.786347 -0.682645 1.455931 14 1 0 -1.177771 -1.981888 0.347036 15 1 0 0.878936 -1.846971 -0.779685 16 1 0 1.331988 -1.516620 0.879605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317778 0.000000 3 C 2.495074 1.510894 0.000000 4 C 3.626708 2.569564 1.562187 0.000000 5 C 3.642818 2.872430 2.554868 1.511177 0.000000 6 C 4.315448 3.855109 3.491738 2.515819 1.316723 7 H 1.073942 2.095148 3.481720 4.510550 4.329808 8 H 2.077177 1.077070 2.211203 2.883676 3.083376 9 H 3.588980 2.814774 2.990358 2.197915 1.075886 10 H 4.789200 4.379418 3.715793 2.783264 2.095709 11 H 4.766224 4.476224 4.389057 3.493407 2.090370 12 H 1.075333 2.092826 2.740515 3.922477 3.988439 13 H 2.591805 2.124868 1.084142 2.169969 2.994330 14 H 3.166541 2.136564 1.086564 2.165054 3.440644 15 H 4.241925 3.008033 2.172473 1.085610 2.126860 16 H 4.377802 3.451812 2.166034 1.084141 2.143612 6 7 8 9 10 6 C 0.000000 7 H 4.982663 0.000000 8 H 4.234522 2.424973 0.000000 9 H 2.067022 4.046466 2.683092 0.000000 10 H 1.075322 5.576494 4.925134 3.040032 0.000000 11 H 1.074142 5.251953 4.759569 2.404167 1.826530 12 H 4.409810 1.826214 3.045238 4.178453 4.667900 13 H 3.571633 3.664530 3.071846 3.632553 3.538461 14 H 4.454148 4.083272 2.578365 3.804721 4.620309 15 H 3.269552 5.023703 2.962574 2.444763 3.642873 16 H 2.672787 5.343683 3.909457 3.062222 2.514693 11 12 13 14 15 11 H 0.000000 12 H 4.894238 0.000000 13 H 4.479892 2.384040 0.000000 14 H 5.388217 3.445041 1.752396 0.000000 15 H 4.150371 4.715913 3.021059 2.348988 0.000000 16 H 3.738079 4.448878 2.348405 2.607488 1.751466 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): 5.6950155 2.2403989 1.8219143 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 219.2639462234 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.136157 1.020889 0.044039 2 C 2 1.9255 1.100 -1.485008 -0.018558 -0.437723 3 C 3 1.9255 1.100 -0.720671 -0.998931 0.421032 4 C 4 1.9255 1.100 0.785755 -1.127408 0.027839 5 C 5 1.9255 1.100 1.379901 0.188309 -0.418854 6 C 6 1.9255 1.100 2.171021 0.954617 0.302714 7 H 7 1.4430 1.100 -2.673859 1.699808 -0.591017 8 H 8 1.4430 1.100 -1.481234 -0.206797 -1.498209 9 H 9 1.4430 1.100 1.104352 0.504457 -1.409639 10 H 10 1.4430 1.100 2.473539 0.684508 1.298626 11 H 11 1.4430 1.100 2.549314 1.886435 -0.074634 12 H 12 1.4430 1.100 -2.157495 1.234461 1.097734 13 H 13 1.4430 1.100 -0.786347 -0.682645 1.455931 14 H 14 1.4430 1.100 -1.177771 -1.981888 0.347036 15 H 15 1.4430 1.100 0.878936 -1.846971 -0.779685 16 H 16 1.4430 1.100 1.331988 -1.516620 0.879605 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000101 0.000163 -0.000092 Rot= 1.000000 0.000011 -0.000257 0.000061 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=8639573. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1243 404. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-10 for 852 822. Iteration 2 A*A^-1 deviation from unit magnitude is 4.77D-15 for 595. Iteration 2 A*A^-1 deviation from orthogonality is 4.88D-15 for 927 50. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 4. Iteration 2 A^-1*A deviation from orthogonality is 8.04D-16 for 775 704. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.691072937 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8965316. 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= 4.00D-02 4.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-08 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000393177 -0.000122335 -0.001203838 2 6 -0.000957449 -0.001208211 0.000322640 3 6 0.000788164 0.001006872 0.001608377 4 6 -0.000214949 -0.000000788 -0.001870786 5 6 -0.000089366 0.000936283 0.000190854 6 6 0.000800298 -0.001011890 0.001157682 7 1 -0.000086123 -0.000218485 -0.000091210 8 1 -0.000212102 -0.000309263 0.000290845 9 1 -0.000057404 0.000227533 0.000254836 10 1 0.000108337 -0.000245595 -0.000129281 11 1 0.000032890 -0.000079331 0.000280689 12 1 0.000112382 0.000180143 -0.000367193 13 1 0.000297770 0.000264840 -0.000245640 14 1 0.000193599 0.000329901 0.000461294 15 1 -0.000281189 0.000356575 -0.000107563 16 1 -0.000041681 -0.000106249 -0.000551707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870786 RMS 0.000606732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000488 at pt 24 Maximum DWI gradient std dev = 0.067602054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 15.96634 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139264 1.019704 0.034167 2 6 0 -1.492520 -0.028310 -0.434733 3 6 0 -0.713880 -0.989800 0.432337 4 6 0 0.783359 -1.125290 0.013104 5 6 0 1.378929 0.195229 -0.417050 6 6 0 2.177742 0.946740 0.311616 7 1 0 -2.686726 1.684397 -0.607572 8 1 0 -1.502172 -0.238282 -1.491192 9 1 0 1.095255 0.529714 -1.399463 10 1 0 2.487891 0.657950 1.299935 11 1 0 2.555058 1.884438 -0.051887 12 1 0 -2.147060 1.254955 1.083436 13 1 0 -0.759879 -0.651334 1.461281 14 1 0 -1.171597 -1.974314 0.387369 15 1 0 0.856551 -1.830090 -0.809404 16 1 0 1.339750 -1.535000 0.848561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317755 0.000000 3 C 2.495670 1.510812 0.000000 4 C 3.625351 2.565842 1.560717 0.000000 5 C 3.641571 2.880192 2.550609 1.511128 0.000000 6 C 4.326528 3.870217 3.482275 2.515297 1.316747 7 H 1.073947 2.095082 3.482078 4.507890 4.333991 8 H 2.077290 1.077166 2.210463 2.876341 3.105231 9 H 3.571764 2.817566 2.989546 2.198104 1.075866 10 H 4.810779 4.395873 3.703937 2.782321 2.095697 11 H 4.774079 4.493113 4.379689 3.493079 2.090466 12 H 1.075346 2.092852 2.741689 3.924096 3.975811 13 H 2.594557 2.125980 1.084160 2.168741 2.969731 14 H 3.166272 2.136768 1.086644 2.163971 3.443718 15 H 4.219934 2.984112 2.171234 1.085642 2.128083 16 H 4.392412 3.455244 2.165152 1.084169 2.144062 6 7 8 9 10 6 C 0.000000 7 H 5.005207 0.000000 8 H 4.265696 2.425005 0.000000 9 H 2.067240 4.032836 2.710140 0.000000 10 H 1.075345 5.609710 4.951184 3.040169 0.000000 11 H 1.074142 5.274951 4.799860 2.404633 1.826529 12 H 4.403932 1.826245 3.045381 4.147694 4.678254 13 H 3.536268 3.667224 3.072248 3.608359 3.505463 14 H 4.444813 4.083099 2.579162 3.821197 4.599287 15 H 3.273074 4.994714 2.926134 2.444141 3.647043 16 H 2.673868 5.356991 3.902876 3.062097 2.516147 11 12 13 14 15 11 H 0.000000 12 H 4.878024 0.000000 13 H 4.439440 2.387671 0.000000 14 H 5.382460 3.444447 1.753019 0.000000 15 H 4.154091 4.703405 3.026272 2.359332 0.000000 16 H 3.739029 4.471785 2.358969 2.590861 1.751972 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): 5.7251937 2.2326214 1.8208091 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 219.2835747832 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.139264 1.019704 0.034167 2 C 2 1.9255 1.100 -1.492520 -0.028310 -0.434733 3 C 3 1.9255 1.100 -0.713880 -0.989800 0.432337 4 C 4 1.9255 1.100 0.783359 -1.125290 0.013104 5 C 5 1.9255 1.100 1.378929 0.195229 -0.417050 6 C 6 1.9255 1.100 2.177742 0.946740 0.311616 7 H 7 1.4430 1.100 -2.686726 1.684397 -0.607572 8 H 8 1.4430 1.100 -1.502172 -0.238282 -1.491192 9 H 9 1.4430 1.100 1.095255 0.529714 -1.399463 10 H 10 1.4430 1.100 2.487891 0.657950 1.299935 11 H 11 1.4430 1.100 2.555058 1.884438 -0.051887 12 H 12 1.4430 1.100 -2.147060 1.254955 1.083436 13 H 13 1.4430 1.100 -0.759879 -0.651334 1.461281 14 H 14 1.4430 1.100 -1.171597 -1.974314 0.387369 15 H 15 1.4430 1.100 0.856551 -1.830090 -0.809404 16 H 16 1.4430 1.100 1.339750 -1.535000 0.848561 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000108 0.000157 -0.000095 Rot= 1.000000 0.000011 -0.000247 0.000066 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=8634253. 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. Inv3: Mode=1 IEnd= 4969107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 957 548. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-12 for 916 880. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.691538040 A.U. after 10 cycles NFock= 10 Conv=0.76D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8954407. 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= 4.00D-02 4.08D-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= 1.06D-03 9.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-08 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000400617 -0.000134236 -0.001155793 2 6 -0.000971435 -0.001182281 0.000344121 3 6 0.000751825 0.000972804 0.001473203 4 6 -0.000230920 0.000086003 -0.001759190 5 6 -0.000049602 0.000928518 0.000194374 6 6 0.000833945 -0.001031764 0.001088830 7 1 -0.000082295 -0.000217327 -0.000076945 8 1 -0.000211299 -0.000294536 0.000309426 9 1 -0.000046347 0.000216246 0.000257386 10 1 0.000102751 -0.000237704 -0.000139359 11 1 0.000042136 -0.000089072 0.000272058 12 1 0.000107253 0.000166904 -0.000381157 13 1 0.000267860 0.000240569 -0.000241139 14 1 0.000194394 0.000316990 0.000419884 15 1 -0.000259258 0.000340844 -0.000087346 16 1 -0.000048390 -0.000081957 -0.000518353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759190 RMS 0.000584305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000448 at pt 23 Maximum DWI gradient std dev = 0.068507777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 16.25683 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142581 1.018369 0.024223 2 6 0 -1.500496 -0.038289 -0.431411 3 6 0 -0.707178 -0.980691 0.443099 4 6 0 0.780790 -1.122470 -0.001267 5 6 0 1.378198 0.202341 -0.415150 6 6 0 2.185128 0.938414 0.320351 7 1 0 -2.700058 1.668450 -0.623843 8 1 0 -1.524138 -0.270351 -1.483110 9 1 0 1.086535 0.555192 -1.388733 10 1 0 2.502677 0.630699 1.300603 11 1 0 2.562062 1.881625 -0.029001 12 1 0 -2.136395 1.275753 1.068308 13 1 0 -0.734357 -0.621047 1.465514 14 1 0 -1.164396 -1.966394 0.426176 15 1 0 0.834552 -1.812664 -0.837577 16 1 0 1.346625 -1.551693 0.817923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317726 0.000000 3 C 2.496413 1.510709 0.000000 4 C 3.623526 2.562175 1.559362 0.000000 5 C 3.640719 2.888779 2.546556 1.511066 0.000000 6 C 4.338565 3.886247 3.473250 2.514527 1.316777 7 H 1.073953 2.094978 3.482510 4.504790 4.338801 8 H 2.077336 1.077257 2.209590 2.869610 3.128503 9 H 3.555021 2.821598 2.988637 2.198430 1.075841 10 H 4.832996 4.412801 3.692569 2.780892 2.095651 11 H 4.783483 4.511361 4.370774 3.492605 2.090607 12 H 1.075359 2.092900 2.743189 3.924975 3.962981 13 H 2.597710 2.127181 1.084166 2.167611 2.945803 14 H 3.166579 2.136822 1.086713 2.163021 3.446161 15 H 4.197710 2.960714 2.170079 1.085668 2.129376 16 H 4.405648 3.457937 2.164404 1.084193 2.144319 6 7 8 9 10 6 C 0.000000 7 H 5.028866 0.000000 8 H 4.297934 2.424887 0.000000 9 H 2.067543 4.020284 2.739716 0.000000 10 H 1.075369 5.643480 4.977569 3.040343 0.000000 11 H 1.074138 5.299923 4.841742 2.405302 1.826523 12 H 4.398726 1.826281 3.045494 4.116253 4.689461 13 H 3.502385 3.670312 3.072642 3.584120 3.474543 14 H 4.434909 4.083245 2.579021 3.836532 4.577875 15 H 3.276169 4.965612 2.891170 2.444179 3.650271 16 H 2.674191 5.368766 3.895879 3.062016 2.516401 11 12 13 14 15 11 H 0.000000 12 H 4.862784 0.000000 13 H 4.400377 2.391930 0.000000 14 H 5.375958 3.445088 1.753601 0.000000 15 H 4.157627 4.690122 3.030785 2.369915 0.000000 16 H 3.739284 4.493169 2.369802 2.575008 1.752429 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): 5.7579170 2.2240824 1.8192708 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 219.2964760034 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.142581 1.018369 0.024223 2 C 2 1.9255 1.100 -1.500496 -0.038289 -0.431411 3 C 3 1.9255 1.100 -0.707178 -0.980691 0.443099 4 C 4 1.9255 1.100 0.780790 -1.122470 -0.001267 5 C 5 1.9255 1.100 1.378198 0.202341 -0.415150 6 C 6 1.9255 1.100 2.185128 0.938414 0.320351 7 H 7 1.4430 1.100 -2.700058 1.668450 -0.623843 8 H 8 1.4430 1.100 -1.524138 -0.270351 -1.483110 9 H 9 1.4430 1.100 1.086535 0.555192 -1.388733 10 H 10 1.4430 1.100 2.502677 0.630699 1.300603 11 H 11 1.4430 1.100 2.562062 1.881625 -0.029001 12 H 12 1.4430 1.100 -2.136395 1.275753 1.068308 13 H 13 1.4430 1.100 -0.734357 -0.621047 1.465514 14 H 14 1.4430 1.100 -1.164396 -1.966394 0.426176 15 H 15 1.4430 1.100 0.834552 -1.812664 -0.837577 16 H 16 1.4430 1.100 1.346625 -1.551693 0.817923 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000117 0.000145 -0.000097 Rot= 1.000000 0.000013 -0.000238 0.000072 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=8631511. 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. Inv3: Mode=1 IEnd= 4961388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 882. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 882 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-12 for 1047 900. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.691980388 A.U. after 10 cycles NFock= 10 Conv=0.75D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8948915. 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= 4.00D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-08 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000402606 -0.000143450 -0.001089902 2 6 -0.000977148 -0.001141205 0.000353102 3 6 0.000694156 0.000917070 0.001318217 4 6 -0.000238295 0.000166949 -0.001620030 5 6 -0.000008300 0.000912740 0.000201889 6 6 0.000863143 -0.001032126 0.001000698 7 1 -0.000076385 -0.000212764 -0.000060000 8 1 -0.000206990 -0.000274572 0.000326125 9 1 -0.000033824 0.000202773 0.000259873 10 1 0.000096691 -0.000225517 -0.000150003 11 1 0.000051045 -0.000097638 0.000258751 12 1 0.000100184 0.000149331 -0.000393489 13 1 0.000234525 0.000214496 -0.000233075 14 1 0.000191944 0.000299957 0.000373984 15 1 -0.000233483 0.000321391 -0.000066957 16 1 -0.000054659 -0.000057436 -0.000479182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620030 RMS 0.000554640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000403 at pt 23 Maximum DWI gradient std dev = 0.070457806 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 16.54731 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146124 1.016864 0.014222 2 6 0 -1.509005 -0.048509 -0.427795 3 6 0 -0.700670 -0.971668 0.453253 4 6 0 0.778075 -1.118913 -0.015197 5 6 0 1.377726 0.209699 -0.413084 6 6 0 2.193308 0.929660 0.328858 7 1 0 -2.713860 1.652015 -0.639728 8 1 0 -1.547235 -0.302968 -1.473960 9 1 0 1.078165 0.580982 -1.377337 10 1 0 2.518120 0.602788 1.300518 11 1 0 2.570470 1.877972 -0.006124 12 1 0 -2.125481 1.296758 1.052323 13 1 0 -0.710032 -0.591897 1.468681 14 1 0 -1.156258 -1.958283 0.463266 15 1 0 0.813155 -1.794724 -0.864179 16 1 0 1.352608 -1.566641 0.787900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317695 0.000000 3 C 2.497268 1.510587 0.000000 4 C 3.621235 2.558658 1.558144 0.000000 5 C 3.640278 2.898293 2.542813 1.510995 0.000000 6 C 4.351697 3.903390 3.464914 2.513545 1.316812 7 H 1.073961 2.094845 3.482995 4.501299 4.344275 8 H 2.077332 1.077345 2.208616 2.863707 3.153360 9 H 3.538710 2.826895 2.987647 2.198890 1.075812 10 H 4.856047 4.430461 3.682034 2.779050 2.095579 11 H 4.794599 4.531142 4.362549 3.492003 2.090787 12 H 1.075371 2.092973 2.744946 3.925010 3.949883 13 H 2.601139 2.128438 1.084162 2.166588 2.922727 14 H 3.167487 2.136740 1.086771 2.162201 3.448073 15 H 4.175397 2.938047 2.169035 1.085689 2.130713 16 H 4.417487 3.459980 2.163776 1.084211 2.144382 6 7 8 9 10 6 C 0.000000 7 H 5.053736 0.000000 8 H 4.331418 2.424648 0.000000 9 H 2.067902 4.008820 2.771900 0.000000 10 H 1.075395 5.677944 5.004521 3.040535 0.000000 11 H 1.074132 5.326974 4.885339 2.406113 1.826513 12 H 4.394326 1.826318 3.045587 4.083985 4.701726 13 H 3.470406 3.673671 3.073032 3.559931 3.446232 14 H 4.424689 4.083745 2.577940 3.850757 4.556438 15 H 3.278784 4.936620 2.858077 2.444900 3.652517 16 H 2.673764 5.379036 3.888697 3.062001 2.515475 11 12 13 14 15 11 H 0.000000 12 H 4.848719 0.000000 13 H 4.363141 2.396636 0.000000 14 H 5.368955 3.446981 1.754135 0.000000 15 H 4.160903 4.676090 3.034655 2.380640 0.000000 16 H 3.738853 4.512879 2.380771 2.559917 1.752825 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): 5.7933571 2.2146738 1.8171750 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 219.3000432174 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.146124 1.016864 0.014222 2 C 2 1.9255 1.100 -1.509005 -0.048509 -0.427795 3 C 3 1.9255 1.100 -0.700670 -0.971668 0.453253 4 C 4 1.9255 1.100 0.778075 -1.118913 -0.015197 5 C 5 1.9255 1.100 1.377726 0.209699 -0.413084 6 C 6 1.9255 1.100 2.193308 0.929660 0.328858 7 H 7 1.4430 1.100 -2.713860 1.652015 -0.639728 8 H 8 1.4430 1.100 -1.547235 -0.302968 -1.473960 9 H 9 1.4430 1.100 1.078165 0.580982 -1.377337 10 H 10 1.4430 1.100 2.518120 0.602788 1.300518 11 H 11 1.4430 1.100 2.570470 1.877972 -0.006124 12 H 12 1.4430 1.100 -2.125481 1.296758 1.052323 13 H 13 1.4430 1.100 -0.710032 -0.591897 1.468681 14 H 14 1.4430 1.100 -1.156258 -1.958283 0.463266 15 H 15 1.4430 1.100 0.813155 -1.794724 -0.864179 16 H 16 1.4430 1.100 1.352608 -1.566641 0.787900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000127 0.000131 -0.000099 Rot= 1.000000 0.000014 -0.000228 0.000077 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=8647993. 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. Inv3: Mode=1 IEnd= 5007792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 5.54D-15 for 1245 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1071. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 1283 1242. Error on total polarization charges = 0.00546 SCF Done: E(RHF) = -231.692395203 A.U. after 10 cycles NFock= 10 Conv=0.74D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8981933. 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= 4.00D-02 3.95D-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= 1.06D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-08 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000399695 -0.000151932 -0.001010771 2 6 -0.000973309 -0.001087779 0.000347867 3 6 0.000620270 0.000843947 0.001152416 4 6 -0.000237134 0.000238413 -0.001461682 5 6 0.000032164 0.000893718 0.000215603 6 6 0.000887993 -0.001014971 0.000898689 7 1 -0.000069511 -0.000205301 -0.000041723 8 1 -0.000199310 -0.000248457 0.000340941 9 1 -0.000022479 0.000185138 0.000261903 10 1 0.000090052 -0.000209535 -0.000161345 11 1 0.000058956 -0.000104403 0.000241677 12 1 0.000092108 0.000127943 -0.000403277 13 1 0.000198964 0.000187894 -0.000222414 14 1 0.000186406 0.000279497 0.000325298 15 1 -0.000206221 0.000299780 -0.000047820 16 1 -0.000059253 -0.000033953 -0.000435361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461682 RMS 0.000520083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 23 Maximum DWI gradient std dev = 0.073504050 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 16.83778 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149925 1.015153 0.004176 2 6 0 -1.518092 -0.058973 -0.423938 3 6 0 -0.694458 -0.962804 0.462734 4 6 0 0.775248 -1.114585 -0.028597 5 6 0 1.377517 0.217366 -0.410753 6 6 0 2.202425 0.920509 0.337056 7 1 0 -2.728165 1.635133 -0.655120 8 1 0 -1.571494 -0.336018 -1.463767 9 1 0 1.070029 0.607141 -1.365124 10 1 0 2.534487 0.574255 1.299540 11 1 0 2.580413 1.873480 0.016568 12 1 0 -2.114336 1.317819 1.035470 13 1 0 -0.687187 -0.564011 1.470845 14 1 0 -1.147285 -1.950146 0.498415 15 1 0 0.792564 -1.776273 -0.889196 16 1 0 1.357710 -1.579805 0.758711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317665 0.000000 3 C 2.498194 1.510454 0.000000 4 C 3.618493 2.555391 1.557074 0.000000 5 C 3.640257 2.908795 2.539460 1.510915 0.000000 6 C 4.366087 3.921830 3.457542 2.512398 1.316853 7 H 1.073969 2.094688 3.483510 4.497487 4.350449 8 H 2.077282 1.077427 2.207591 2.858860 3.179896 9 H 3.522720 2.833357 2.986504 2.199441 1.075777 10 H 4.880172 4.449130 3.672721 2.776878 2.095484 11 H 4.807595 4.552600 4.355267 3.491303 2.090999 12 H 1.075379 2.093068 2.746875 3.924096 3.936445 13 H 2.604703 2.129711 1.084148 2.165681 2.900683 14 H 3.168999 2.136532 1.086817 2.161490 3.449539 15 H 4.153121 2.916285 2.168105 1.085708 2.132059 16 H 4.427938 3.461478 2.163258 1.084226 2.144263 6 7 8 9 10 6 C 0.000000 7 H 5.079943 0.000000 8 H 4.366267 2.424300 0.000000 9 H 2.068317 3.998394 2.806586 0.000000 10 H 1.075423 5.713289 5.032251 3.040749 0.000000 11 H 1.074123 5.356209 4.930680 2.407062 1.826503 12 H 4.390907 1.826354 3.045659 4.050691 4.715314 13 H 3.440805 3.677166 3.073422 3.535834 3.421138 14 H 4.414437 4.084612 2.575950 3.863803 4.535400 15 H 3.280859 4.907955 2.827232 2.446253 3.653744 16 H 2.672622 5.387868 3.881579 3.062053 2.513419 11 12 13 14 15 11 H 0.000000 12 H 4.836072 0.000000 13 H 4.328221 2.401580 0.000000 14 H 5.361719 3.450103 1.754617 0.000000 15 H 4.163834 4.661310 3.037933 2.391382 0.000000 16 H 3.737774 4.530775 2.391773 2.545566 1.753165 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): 5.8317440 2.2042919 1.8143948 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 219.2919378813 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.149925 1.015153 0.004176 2 C 2 1.9255 1.100 -1.518092 -0.058973 -0.423938 3 C 3 1.9255 1.100 -0.694458 -0.962804 0.462734 4 C 4 1.9255 1.100 0.775248 -1.114585 -0.028597 5 C 5 1.9255 1.100 1.377517 0.217366 -0.410753 6 C 6 1.9255 1.100 2.202425 0.920509 0.337056 7 H 7 1.4430 1.100 -2.728165 1.635133 -0.655120 8 H 8 1.4430 1.100 -1.571494 -0.336018 -1.463767 9 H 9 1.4430 1.100 1.070029 0.607141 -1.365124 10 H 10 1.4430 1.100 2.534487 0.574255 1.299540 11 H 11 1.4430 1.100 2.580413 1.873480 0.016568 12 H 12 1.4430 1.100 -2.114336 1.317819 1.035470 13 H 13 1.4430 1.100 -0.687187 -0.564011 1.470845 14 H 14 1.4430 1.100 -1.147285 -1.950146 0.498415 15 H 15 1.4430 1.100 0.792564 -1.776273 -0.889196 16 H 16 1.4430 1.100 1.357710 -1.579805 0.758711 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000139 0.000114 -0.000102 Rot= 1.000000 0.000010 -0.000218 0.000079 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=8639687. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1048. Iteration 1 A*A^-1 deviation from orthogonality is 5.40D-15 for 1048 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-11 for 1071 1047. Error on total polarization charges = 0.00547 SCF Done: E(RHF) = -231.692779001 A.U. after 10 cycles NFock= 10 Conv=0.71D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8965376. 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= 4.00D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-08 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-12 2.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000393948 -0.000159805 -0.000922486 2 6 -0.000956290 -0.001022567 0.000329575 3 6 0.000533659 0.000757677 0.000981249 4 6 -0.000227476 0.000298328 -0.001290491 5 6 0.000068676 0.000869712 0.000234995 6 6 0.000905264 -0.000981060 0.000786285 7 1 -0.000061254 -0.000194804 -0.000022660 8 1 -0.000188490 -0.000217908 0.000352693 9 1 -0.000011980 0.000164954 0.000263411 10 1 0.000083150 -0.000189671 -0.000174094 11 1 0.000065543 -0.000109092 0.000221328 12 1 0.000082669 0.000103112 -0.000409562 13 1 0.000162316 0.000161145 -0.000208234 14 1 0.000177269 0.000256424 0.000276548 15 1 -0.000176788 0.000276583 -0.000029714 16 1 -0.000062320 -0.000013027 -0.000388843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290491 RMS 0.000481924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000351 at pt 23 Maximum DWI gradient std dev = 0.077809362 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 17.12824 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154023 1.013194 -0.005903 2 6 0 -1.527785 -0.069673 -0.419904 3 6 0 -0.688653 -0.954178 0.471476 4 6 0 0.772351 -1.109463 -0.041356 5 6 0 1.377560 0.225397 -0.408046 6 6 0 2.212620 0.911006 0.344846 7 1 0 -2.742986 1.617865 -0.669922 8 1 0 -1.596904 -0.369367 -1.452576 9 1 0 1.061983 0.633714 -1.351926 10 1 0 2.552081 0.545172 1.297489 11 1 0 2.592003 1.868165 0.038855 12 1 0 -2.103015 1.338747 1.017750 13 1 0 -0.666107 -0.537532 1.472087 14 1 0 -1.137611 -1.942149 0.531405 15 1 0 0.773024 -1.757331 -0.912597 16 1 0 1.361948 -1.591155 0.730603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317639 0.000000 3 C 2.499151 1.510315 0.000000 4 C 3.615328 2.552467 1.556163 0.000000 5 C 3.640662 2.920314 2.536571 1.510825 0.000000 6 C 4.381899 3.941725 3.451425 2.511140 1.316902 7 H 1.073977 2.094518 3.484032 4.493441 4.357343 8 H 2.077191 1.077500 2.206559 2.855285 3.208149 9 H 3.506918 2.840829 2.985117 2.200033 1.075741 10 H 4.905639 4.469092 3.665066 2.774484 2.095378 11 H 4.822628 4.575841 4.349194 3.490535 2.091238 12 H 1.075384 2.093176 2.748881 3.922139 3.922607 13 H 2.608275 2.130965 1.084123 2.164897 2.879850 14 H 3.171096 2.136210 1.086849 2.160875 3.450640 15 H 4.131042 2.895628 2.167305 1.085722 2.133365 16 H 4.437017 3.462532 2.162834 1.084238 2.143975 6 7 8 9 10 6 C 0.000000 7 H 5.107585 0.000000 8 H 4.402562 2.423870 0.000000 9 H 2.068789 3.988918 2.843586 0.000000 10 H 1.075453 5.749705 5.060960 3.040992 0.000000 11 H 1.074111 5.387682 4.977736 2.408132 1.826490 12 H 4.388675 1.826391 3.045704 4.016173 4.730533 13 H 3.414089 3.680674 3.073811 3.511859 3.399921 14 H 4.404469 4.085844 2.573087 3.875593 4.515250 15 H 3.282319 4.879874 2.799032 2.448184 3.653908 16 H 2.670816 5.395346 3.874770 3.062180 2.510312 11 12 13 14 15 11 H 0.000000 12 H 4.825113 0.000000 13 H 4.296139 2.406564 0.000000 14 H 5.354542 3.454391 1.755035 0.000000 15 H 4.166313 4.645809 3.040678 2.402047 0.000000 16 H 3.736100 4.546730 2.402691 2.531931 1.753440 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): 5.8733119 2.1928480 1.8108055 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 219.2699392439 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.154023 1.013194 -0.005903 2 C 2 1.9255 1.100 -1.527785 -0.069673 -0.419904 3 C 3 1.9255 1.100 -0.688653 -0.954178 0.471476 4 C 4 1.9255 1.100 0.772351 -1.109463 -0.041356 5 C 5 1.9255 1.100 1.377560 0.225397 -0.408046 6 C 6 1.9255 1.100 2.212620 0.911006 0.344846 7 H 7 1.4430 1.100 -2.742986 1.617865 -0.669922 8 H 8 1.4430 1.100 -1.596904 -0.369367 -1.452576 9 H 9 1.4430 1.100 1.061983 0.633714 -1.351926 10 H 10 1.4430 1.100 2.552081 0.545172 1.297489 11 H 11 1.4430 1.100 2.592003 1.868165 0.038855 12 H 12 1.4430 1.100 -2.103015 1.338747 1.017750 13 H 13 1.4430 1.100 -0.666107 -0.537532 1.472087 14 H 14 1.4430 1.100 -1.137611 -1.942149 0.531405 15 H 15 1.4430 1.100 0.773024 -1.757331 -0.912597 16 H 16 1.4430 1.100 1.361948 -1.591155 0.730603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000151 0.000093 -0.000105 Rot= 1.000000 0.000005 -0.000208 0.000076 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=8634169. 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. Inv3: Mode=1 IEnd= 4969107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 5.89D-15 for 1049 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-11 for 1070 1047. Error on total polarization charges = 0.00548 SCF Done: E(RHF) = -231.693129259 A.U. after 10 cycles NFock= 10 Conv=0.68D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8954363. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-08 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000383755 -0.000166081 -0.000829053 2 6 -0.000920738 -0.000943573 0.000299846 3 6 0.000438599 0.000662702 0.000811718 4 6 -0.000210455 0.000343816 -0.001110466 5 6 0.000095845 0.000838795 0.000259514 6 6 0.000911010 -0.000934257 0.000664164 7 1 -0.000051911 -0.000181472 -0.000004129 8 1 -0.000173610 -0.000184397 0.000361332 9 1 -0.000001987 0.000142968 0.000265151 10 1 0.000075489 -0.000166490 -0.000187866 11 1 0.000070327 -0.000111101 0.000198395 12 1 0.000070850 0.000075393 -0.000411487 13 1 0.000126565 0.000135180 -0.000190435 14 1 0.000164833 0.000231246 0.000228898 15 1 -0.000147548 0.000251989 -0.000014559 16 1 -0.000063516 0.000005281 -0.000341023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110466 RMS 0.000441025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 23 Maximum DWI gradient std dev = 0.083667272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 17.41869 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158458 1.010952 -0.016022 2 6 0 -1.538031 -0.080557 -0.415760 3 6 0 -0.683369 -0.945872 0.479451 4 6 0 0.769412 -1.103545 -0.053348 5 6 0 1.377791 0.233841 -0.404833 6 6 0 2.224030 0.901180 0.352085 7 1 0 -2.758269 1.600302 -0.684103 8 1 0 -1.623254 -0.402806 -1.440465 9 1 0 1.053779 0.660754 -1.337522 10 1 0 2.571262 0.515588 1.294112 11 1 0 2.605316 1.862044 0.060459 12 1 0 -2.091715 1.359309 0.999182 13 1 0 -0.647065 -0.512622 1.472540 14 1 0 -1.127422 -1.934448 0.562028 15 1 0 0.754722 -1.737917 -0.934359 16 1 0 1.365354 -1.600689 0.703813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317616 0.000000 3 C 2.500108 1.510172 0.000000 4 C 3.611775 2.549930 1.555413 0.000000 5 C 3.641446 2.932743 2.534179 1.510718 0.000000 6 C 4.399291 3.963143 3.446853 2.509823 1.316962 7 H 1.073983 2.094344 3.484547 4.489229 4.364882 8 H 2.077063 1.077556 2.205534 2.853065 3.237919 9 H 3.491056 2.848977 2.983341 2.200618 1.075707 10 H 4.932757 4.490584 3.659530 2.771986 2.095274 11 H 4.839810 4.600849 4.344583 3.489730 2.091497 12 H 1.075383 2.093285 2.750894 3.919122 3.908377 13 H 2.611782 2.132177 1.084089 2.164239 2.860380 14 H 3.173729 2.135785 1.086869 2.160339 3.451432 15 H 4.109287 2.876196 2.166633 1.085736 2.134582 16 H 4.444782 3.463220 2.162497 1.084247 2.143537 6 7 8 9 10 6 C 0.000000 7 H 5.136707 0.000000 8 H 4.440181 2.423383 0.000000 9 H 2.069314 3.980128 2.882406 0.000000 10 H 1.075484 5.787386 5.090709 3.041270 0.000000 11 H 1.074097 5.421340 5.026243 2.409297 1.826473 12 H 4.387969 1.826423 3.045716 3.980239 4.747863 13 H 3.390788 3.684120 3.074183 3.487998 3.383294 14 H 4.395121 4.087415 2.569387 3.886001 4.496541 15 H 3.283083 4.852570 2.773704 2.450632 3.652969 16 H 2.668404 5.401567 3.868414 3.062393 2.506251 11 12 13 14 15 11 H 0.000000 12 H 4.816228 0.000000 13 H 4.267434 2.411474 0.000000 14 H 5.347734 3.459740 1.755382 0.000000 15 H 4.168222 4.629643 3.042945 2.412522 0.000000 16 H 3.733889 4.560719 2.413433 2.519014 1.753656 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): 5.9183274 2.1803123 1.8063173 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 219.2331050694 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.158458 1.010952 -0.016022 2 C 2 1.9255 1.100 -1.538031 -0.080557 -0.415760 3 C 3 1.9255 1.100 -0.683369 -0.945872 0.479451 4 C 4 1.9255 1.100 0.769412 -1.103545 -0.053348 5 C 5 1.9255 1.100 1.377791 0.233841 -0.404833 6 C 6 1.9255 1.100 2.224030 0.901180 0.352085 7 H 7 1.4430 1.100 -2.758269 1.600302 -0.684103 8 H 8 1.4430 1.100 -1.623254 -0.402806 -1.440465 9 H 9 1.4430 1.100 1.053779 0.660754 -1.337522 10 H 10 1.4430 1.100 2.571262 0.515588 1.294112 11 H 11 1.4430 1.100 2.605316 1.862044 0.060459 12 H 12 1.4430 1.100 -2.091715 1.359309 0.999182 13 H 13 1.4430 1.100 -0.647065 -0.512622 1.472540 14 H 14 1.4430 1.100 -1.127422 -1.934448 0.562028 15 H 15 1.4430 1.100 0.754722 -1.737917 -0.934359 16 H 16 1.4430 1.100 1.365354 -1.600689 0.703813 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000164 0.000069 -0.000111 Rot= 1.000000 0.000003 -0.000197 0.000071 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=8669997. 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. Inv3: Mode=1 IEnd= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 1212 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 791. Iteration 1 A^-1*A deviation from orthogonality is 5.02D-12 for 1082 1060. Error on total polarization charges = 0.00548 SCF Done: E(RHF) = -231.693444560 A.U. after 10 cycles NFock= 10 Conv=0.65D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9026147. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-08 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-12 2.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000369568 -0.000170205 -0.000733318 2 6 -0.000868964 -0.000855326 0.000261486 3 6 0.000341553 0.000564180 0.000651769 4 6 -0.000190045 0.000372035 -0.000929524 5 6 0.000115606 0.000807772 0.000288122 6 6 0.000903980 -0.000881233 0.000534487 7 1 -0.000041499 -0.000165574 0.000012183 8 1 -0.000154837 -0.000148836 0.000362970 9 1 0.000007606 0.000120020 0.000268851 10 1 0.000066506 -0.000140624 -0.000203396 11 1 0.000073034 -0.000110542 0.000173505 12 1 0.000057043 0.000047345 -0.000407133 13 1 0.000092841 0.000110573 -0.000168879 14 1 0.000149108 0.000204507 0.000184000 15 1 -0.000119549 0.000225998 -0.000001465 16 1 -0.000062813 0.000019911 -0.000293659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929524 RMS 0.000399650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000276 at pt 11 Maximum DWI gradient std dev = 0.091196187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 17.70911 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163258 1.008404 -0.026176 2 6 0 -1.548764 -0.091558 -0.411590 3 6 0 -0.678745 -0.937989 0.486633 4 6 0 0.766448 -1.096841 -0.064410 5 6 0 1.378115 0.242752 -0.400958 6 6 0 2.236828 0.891051 0.358575 7 1 0 -2.773883 1.582601 -0.697651 8 1 0 -1.650238 -0.436033 -1.427585 9 1 0 1.045056 0.688369 -1.321600 10 1 0 2.592497 0.485540 1.289057 11 1 0 2.620425 1.855144 0.081028 12 1 0 -2.080682 1.379236 0.979853 13 1 0 -0.630386 -0.489510 1.472374 14 1 0 -1.116952 -1.927220 0.590028 15 1 0 0.737853 -1.718083 -0.954409 16 1 0 1.367956 -1.608399 0.678624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317597 0.000000 3 C 2.501039 1.510027 0.000000 4 C 3.607865 2.547810 1.554820 0.000000 5 C 3.642528 2.945929 2.532319 1.510599 0.000000 6 C 4.418435 3.986149 3.444177 2.508516 1.317031 7 H 1.073985 2.094172 3.485040 4.484902 4.372907 8 H 2.076905 1.077593 2.204538 2.852242 3.268889 9 H 3.474741 2.857325 2.980979 2.201164 1.075678 10 H 4.961898 4.513899 3.656685 2.769523 2.095190 11 H 4.859227 4.627576 4.341731 3.488925 2.091758 12 H 1.075374 2.093390 2.752858 3.915047 3.893779 13 H 2.615166 2.133331 1.084047 2.163723 2.842473 14 H 3.176847 2.135265 1.086874 2.159864 3.451984 15 H 4.088006 2.858121 2.166079 1.085752 2.135677 16 H 4.451277 3.463615 2.162243 1.084252 2.142979 6 7 8 9 10 6 C 0.000000 7 H 5.167309 0.000000 8 H 4.478929 2.422863 0.000000 9 H 2.069876 3.971556 2.922349 0.000000 10 H 1.075517 5.826542 5.121547 3.041586 0.000000 11 H 1.074082 5.457031 5.075822 2.410501 1.826453 12 H 4.389215 1.826446 3.045692 3.942616 4.767904 13 H 3.371559 3.687443 3.074527 3.464216 3.372136 14 H 4.386806 4.089301 2.564916 3.894857 4.479963 15 H 3.283053 4.826254 2.751459 2.453612 3.650863 16 H 2.665450 5.406611 3.862648 3.062728 2.501342 11 12 13 14 15 11 H 0.000000 12 H 4.809863 0.000000 13 H 4.242760 2.416226 0.000000 14 H 5.341661 3.466035 1.755646 0.000000 15 H 4.169431 4.612905 3.044789 2.422669 0.000000 16 H 3.731210 4.572725 2.423906 2.506843 1.753812 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): 5.9670435 2.1666704 1.8008381 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 219.1804153844 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.163258 1.008404 -0.026176 2 C 2 1.9255 1.100 -1.548764 -0.091558 -0.411590 3 C 3 1.9255 1.100 -0.678745 -0.937989 0.486633 4 C 4 1.9255 1.100 0.766448 -1.096841 -0.064410 5 C 5 1.9255 1.100 1.378115 0.242752 -0.400958 6 C 6 1.9255 1.100 2.236828 0.891051 0.358575 7 H 7 1.4430 1.100 -2.773883 1.582601 -0.697651 8 H 8 1.4430 1.100 -1.650238 -0.436033 -1.427585 9 H 9 1.4430 1.100 1.045056 0.688369 -1.321600 10 H 10 1.4430 1.100 2.592497 0.485540 1.289057 11 H 11 1.4430 1.100 2.620425 1.855144 0.081028 12 H 12 1.4430 1.100 -2.080682 1.379236 0.979853 13 H 13 1.4430 1.100 -0.630386 -0.489510 1.472374 14 H 14 1.4430 1.100 -1.116952 -1.927220 0.590028 15 H 15 1.4430 1.100 0.737853 -1.718083 -0.954409 16 H 16 1.4430 1.100 1.367956 -1.608399 0.678624 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000177 0.000044 -0.000121 Rot= 1.000000 0.000003 -0.000189 0.000068 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=8678313. 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. Inv3: Mode=1 IEnd= 5093427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 921 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1074. Iteration 1 A^-1*A deviation from orthogonality is 9.22D-12 for 936 913. Error on total polarization charges = 0.00548 SCF Done: E(RHF) = -231.693725138 A.U. after 10 cycles NFock= 10 Conv=0.61D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9042814. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 5.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000350249 -0.000171458 -0.000640013 2 6 -0.000803263 -0.000760868 0.000218829 3 6 0.000247026 0.000465707 0.000507030 4 6 -0.000168955 0.000386149 -0.000755921 5 6 0.000128214 0.000774182 0.000319111 6 6 0.000883516 -0.000824624 0.000402010 7 1 -0.000031390 -0.000147808 0.000024936 8 1 -0.000132984 -0.000113972 0.000355409 9 1 0.000016106 0.000098075 0.000277496 10 1 0.000056691 -0.000114448 -0.000222173 11 1 0.000074247 -0.000107359 0.000148157 12 1 0.000041793 0.000019847 -0.000394541 13 1 0.000062656 0.000088794 -0.000144035 14 1 0.000130821 0.000176359 0.000143519 15 1 -0.000094205 0.000200128 0.000008287 16 1 -0.000060024 0.000031297 -0.000248100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883516 RMS 0.000359511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 41 Maximum DWI gradient std dev = 0.100161306 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 17.99951 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168435 1.005527 -0.036316 2 6 0 -1.559834 -0.102554 -0.407505 3 6 0 -0.674917 -0.930657 0.493004 4 6 0 0.763471 -1.089390 -0.074382 5 6 0 1.378375 0.252181 -0.396239 6 6 0 2.251161 0.880640 0.364069 7 1 0 -2.789611 1.564986 -0.710544 8 1 0 -1.677311 -0.468584 -1.414211 9 1 0 1.035212 0.716767 -1.303678 10 1 0 2.616398 0.454967 1.281797 11 1 0 2.637284 1.847546 0.100205 12 1 0 -2.070308 1.398124 0.959986 13 1 0 -0.616370 -0.468453 1.471777 14 1 0 -1.106483 -1.920660 0.615145 15 1 0 0.722586 -1.697888 -0.972694 16 1 0 1.369805 -1.614304 0.655295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317581 0.000000 3 C 2.501916 1.509884 0.000000 4 C 3.603636 2.546088 1.554375 0.000000 5 C 3.643753 2.959567 2.530981 1.510467 0.000000 6 C 4.439452 4.010696 3.443741 2.507286 1.317113 7 H 1.073983 2.094009 3.485498 4.480492 4.381136 8 H 2.076728 1.077607 2.203583 2.852710 3.300452 9 H 3.457303 2.865079 2.977686 2.201639 1.075662 10 H 4.993513 4.539327 3.657171 2.767237 2.095144 11 H 4.880837 4.655799 4.340896 3.488159 2.092009 12 H 1.075351 2.093478 2.754706 3.909980 3.878910 13 H 2.618371 2.134410 1.084000 2.163361 2.826270 14 H 3.180364 2.134678 1.086864 2.159440 3.452340 15 H 4.067341 2.841474 2.165624 1.085774 2.136616 16 H 4.456566 3.463773 2.162082 1.084253 2.142326 6 7 8 9 10 6 C 0.000000 7 H 5.199280 0.000000 8 H 4.518360 2.422347 0.000000 9 H 2.070451 3.962393 2.962271 0.000000 10 H 1.075557 5.867411 5.153382 3.041936 0.000000 11 H 1.074068 5.494393 5.125782 2.411677 1.826437 12 H 4.392949 1.826448 3.045629 3.902906 4.791484 13 H 3.357053 3.690580 3.074820 3.440293 3.367430 14 H 4.379965 4.091467 2.559816 3.901892 4.466304 15 H 3.282116 4.801105 2.732331 2.457203 3.647470 16 H 2.662020 5.410559 3.857518 3.063237 2.495673 11 12 13 14 15 11 H 0.000000 12 H 4.806519 0.000000 13 H 4.222715 2.420738 0.000000 14 H 5.336697 3.473068 1.755829 0.000000 15 H 4.169806 4.595737 3.046268 2.432355 0.000000 16 H 3.728141 4.582787 2.434031 2.495490 1.753918 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): 6.0197040 2.1519934 1.7943279 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 219.1124201572 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.168435 1.005527 -0.036316 2 C 2 1.9255 1.100 -1.559834 -0.102554 -0.407505 3 C 3 1.9255 1.100 -0.674917 -0.930657 0.493004 4 C 4 1.9255 1.100 0.763471 -1.089390 -0.074382 5 C 5 1.9255 1.100 1.378375 0.252181 -0.396239 6 C 6 1.9255 1.100 2.251161 0.880640 0.364069 7 H 7 1.4430 1.100 -2.789611 1.564986 -0.710544 8 H 8 1.4430 1.100 -1.677311 -0.468584 -1.414211 9 H 9 1.4430 1.100 1.035212 0.716767 -1.303678 10 H 10 1.4430 1.100 2.616398 0.454967 1.281797 11 H 11 1.4430 1.100 2.637284 1.847546 0.100205 12 H 12 1.4430 1.100 -2.070308 1.398124 0.959986 13 H 13 1.4430 1.100 -0.616370 -0.468453 1.471777 14 H 14 1.4430 1.100 -1.106483 -1.920660 0.615145 15 H 15 1.4430 1.100 0.722586 -1.697888 -0.972694 16 H 16 1.4430 1.100 1.369805 -1.614304 0.655295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000190 0.000018 -0.000134 Rot= 1.000000 -0.000006 -0.000186 0.000065 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=8669941. 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. Inv3: Mode=1 IEnd= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1209 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1057. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-12 for 1288 1266. Error on total polarization charges = 0.00548 SCF Done: E(RHF) = -231.693972743 A.U. after 10 cycles NFock= 10 Conv=0.56D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9026118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.31D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.25D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000328669 -0.000171687 -0.000552672 2 6 -0.000726173 -0.000663752 0.000175001 3 6 0.000160887 0.000372306 0.000382310 4 6 -0.000149421 0.000387857 -0.000598287 5 6 0.000136006 0.000741694 0.000351191 6 6 0.000846781 -0.000770151 0.000273090 7 1 -0.000022680 -0.000128767 0.000032515 8 1 -0.000109123 -0.000081706 0.000336091 9 1 0.000026013 0.000073909 0.000293975 10 1 0.000044256 -0.000086670 -0.000247953 11 1 0.000073982 -0.000102045 0.000124309 12 1 0.000026371 -0.000003629 -0.000370309 13 1 0.000038108 0.000071146 -0.000117274 14 1 0.000111078 0.000147616 0.000108787 15 1 -0.000072236 0.000175196 0.000014965 16 1 -0.000055183 0.000038685 -0.000205739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846781 RMS 0.000322462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000296 at pt 15 Maximum DWI gradient std dev = 0.110461437 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 18.28986 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174016 1.002303 -0.046361 2 6 0 -1.571040 -0.113385 -0.403625 3 6 0 -0.671973 -0.923973 0.498579 4 6 0 0.760497 -1.081283 -0.083145 5 6 0 1.378432 0.262121 -0.390516 6 6 0 2.267070 0.869991 0.368332 7 1 0 -2.805225 1.547695 -0.722782 8 1 0 -1.703768 -0.499890 -1.400726 9 1 0 1.023761 0.746035 -1.283309 10 1 0 2.643403 0.423876 1.271810 11 1 0 2.655726 1.839375 0.117665 12 1 0 -2.061084 1.415541 0.939935 13 1 0 -0.605170 -0.449621 1.470938 14 1 0 -1.096302 -1.914905 0.637227 15 1 0 0.709014 -1.677417 -0.989209 16 1 0 1.370973 -1.618519 0.634004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317565 0.000000 3 C 2.502725 1.509750 0.000000 4 C 3.599174 2.544720 1.554066 0.000000 5 C 3.645024 2.973308 2.530112 1.510316 0.000000 6 C 4.462367 4.036587 3.445757 2.506204 1.317206 7 H 1.073975 2.093862 3.485918 4.476051 4.389315 8 H 2.076541 1.077596 2.202682 2.854232 3.331838 9 H 3.438240 2.871488 2.973140 2.201997 1.075659 10 H 5.027890 4.566975 3.661461 2.765274 2.095148 11 H 4.904488 4.685143 4.342207 3.487471 2.092237 12 H 1.075313 2.093540 2.756401 3.904118 3.864032 13 H 2.621366 2.135402 1.083953 2.163150 2.811808 14 H 3.184159 2.134063 1.086842 2.159066 3.452536 15 H 4.047434 2.826261 2.165252 1.085808 2.137372 16 H 4.460780 3.463747 2.162027 1.084253 2.141612 6 7 8 9 10 6 C 0.000000 7 H 5.232398 0.000000 8 H 4.557817 2.421863 0.000000 9 H 2.071014 3.951960 3.000922 0.000000 10 H 1.075601 5.910069 5.185912 3.042311 0.000000 11 H 1.074054 5.532939 5.175216 2.412763 1.826428 12 H 4.399690 1.826427 3.045529 3.861000 4.819309 13 H 3.347668 3.693497 3.075044 3.415975 3.369848 14 H 4.374954 4.093854 2.554317 3.906882 4.456230 15 H 3.280204 4.777259 2.716143 2.461438 3.642732 16 H 2.658243 5.413539 3.852984 3.063945 2.489429 11 12 13 14 15 11 H 0.000000 12 H 4.806668 0.000000 13 H 4.207647 2.424970 0.000000 14 H 5.333130 3.480561 1.755944 0.000000 15 H 4.169254 4.578365 3.047439 2.441487 0.000000 16 H 3.724813 4.591092 2.443752 2.485015 1.753989 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): 6.0763920 2.1364146 1.7868047 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 219.0304644343 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.174016 1.002303 -0.046361 2 C 2 1.9255 1.100 -1.571040 -0.113385 -0.403625 3 C 3 1.9255 1.100 -0.671973 -0.923973 0.498579 4 C 4 1.9255 1.100 0.760497 -1.081283 -0.083145 5 C 5 1.9255 1.100 1.378432 0.262121 -0.390516 6 C 6 1.9255 1.100 2.267070 0.869991 0.368332 7 H 7 1.4430 1.100 -2.805225 1.547695 -0.722782 8 H 8 1.4430 1.100 -1.703768 -0.499890 -1.400726 9 H 9 1.4430 1.100 1.023761 0.746035 -1.283309 10 H 10 1.4430 1.100 2.643403 0.423876 1.271810 11 H 11 1.4430 1.100 2.655726 1.839375 0.117665 12 H 12 1.4430 1.100 -2.061084 1.415541 0.939935 13 H 13 1.4430 1.100 -0.605170 -0.449621 1.470938 14 H 14 1.4430 1.100 -1.096302 -1.914905 0.637227 15 H 15 1.4430 1.100 0.709014 -1.677417 -0.989209 16 H 16 1.4430 1.100 1.370973 -1.618519 0.634004 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000202 -0.000006 -0.000152 Rot= 1.000000 -0.000028 -0.000190 0.000063 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=8675511. 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. Inv3: Mode=1 IEnd= 5085612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 7.12D-15 for 1033 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 787. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-11 for 1072 1033. Error on total polarization charges = 0.00549 SCF Done: E(RHF) = -231.694189986 A.U. after 10 cycles NFock= 10 Conv=0.51D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9037240. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-08 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.33D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.18D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000307834 -0.000169349 -0.000472848 2 6 -0.000641032 -0.000568624 0.000133377 3 6 0.000088166 0.000289515 0.000280918 4 6 -0.000131134 0.000377147 -0.000460630 5 6 0.000142653 0.000712619 0.000379072 6 6 0.000792992 -0.000721633 0.000154678 7 1 -0.000016048 -0.000109789 0.000034511 8 1 -0.000086372 -0.000053957 0.000303988 9 1 0.000040164 0.000045961 0.000316321 10 1 0.000026331 -0.000056833 -0.000279700 11 1 0.000072330 -0.000094935 0.000102797 12 1 0.000012273 -0.000020868 -0.000333925 13 1 0.000019239 0.000056477 -0.000090902 14 1 0.000091283 0.000120110 0.000080378 15 1 -0.000053632 0.000151074 0.000020012 16 1 -0.000049379 0.000043082 -0.000168047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792992 RMS 0.000289590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000411 at pt 13 Maximum DWI gradient std dev = 0.122490003 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 18.58019 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180062 0.998721 -0.056204 2 6 0 -1.582166 -0.123871 -0.400083 3 6 0 -0.669959 -0.917981 0.503391 4 6 0 0.757553 -1.072631 -0.090590 5 6 0 1.378209 0.272517 -0.383698 6 6 0 2.284506 0.859143 0.371159 7 1 0 -2.820560 1.530924 -0.734376 8 1 0 -1.728914 -0.529373 -1.387593 9 1 0 1.010498 0.776088 -1.260210 10 1 0 2.673614 0.392337 1.258687 11 1 0 2.675578 1.830728 0.133139 12 1 0 -2.053530 1.431096 0.920132 13 1 0 -0.596840 -0.433082 1.470029 14 1 0 -1.086675 -1.910020 0.656234 15 1 0 0.697206 -1.656841 -1.003900 16 1 0 1.371531 -1.621151 0.614933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317553 0.000000 3 C 2.503459 1.509635 0.000000 4 C 3.594616 2.543662 1.553873 0.000000 5 C 3.646356 2.986839 2.529664 1.510148 0.000000 6 C 4.487147 4.063531 3.450293 2.505304 1.317314 7 H 1.073962 2.093733 3.486300 4.471672 4.397297 8 H 2.076343 1.077563 2.201868 2.856548 3.362297 9 H 3.417436 2.876048 2.967169 2.202215 1.075671 10 H 5.065057 4.596700 3.669725 2.763687 2.095199 11 H 4.930043 4.715206 4.345699 3.486885 2.092441 12 H 1.075262 2.093579 2.757916 3.897742 3.849559 13 H 2.624126 2.136304 1.083910 2.163084 2.799105 14 H 3.188077 2.133458 1.086809 2.158736 3.452618 15 H 4.028499 2.812495 2.164944 1.085854 2.137951 16 H 4.464075 3.463586 2.162075 1.084253 2.140861 6 7 8 9 10 6 C 0.000000 7 H 5.266421 0.000000 8 H 4.596599 2.421406 0.000000 9 H 2.071559 3.939960 3.037241 0.000000 10 H 1.075648 5.954378 5.218678 3.042706 0.000000 11 H 1.074042 5.572252 5.223241 2.413748 1.826425 12 H 4.409881 1.826389 3.045391 3.817223 4.851755 13 H 3.343578 3.696166 3.075201 3.391140 3.379623 14 H 4.372001 4.096370 2.548703 3.909740 4.450120 15 H 3.277268 4.754910 2.702677 2.466371 3.636567 16 H 2.654206 5.415703 3.849006 3.064842 2.482735 11 12 13 14 15 11 H 0.000000 12 H 4.810772 0.000000 13 H 4.197717 2.428886 0.000000 14 H 5.331169 3.488195 1.756003 0.000000 15 H 4.167727 4.561118 3.048354 2.449975 0.000000 16 H 3.721308 4.597869 2.452995 2.475465 1.754026 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): 6.1371110 2.1200699 1.7783246 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 218.9359645847 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.180062 0.998721 -0.056204 2 C 2 1.9255 1.100 -1.582166 -0.123871 -0.400083 3 C 3 1.9255 1.100 -0.669959 -0.917981 0.503391 4 C 4 1.9255 1.100 0.757553 -1.072631 -0.090590 5 C 5 1.9255 1.100 1.378209 0.272517 -0.383698 6 C 6 1.9255 1.100 2.284506 0.859143 0.371159 7 H 7 1.4430 1.100 -2.820560 1.530924 -0.734376 8 H 8 1.4430 1.100 -1.728914 -0.529373 -1.387593 9 H 9 1.4430 1.100 1.010498 0.776088 -1.260210 10 H 10 1.4430 1.100 2.673614 0.392337 1.258687 11 H 11 1.4430 1.100 2.675578 1.830728 0.133139 12 H 12 1.4430 1.100 -2.053530 1.431096 0.920132 13 H 13 1.4430 1.100 -0.596840 -0.433082 1.470029 14 H 14 1.4430 1.100 -1.086675 -1.910020 0.656234 15 H 15 1.4430 1.100 0.697206 -1.656841 -1.003900 16 H 16 1.4430 1.100 1.371531 -1.621151 0.614933 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000211 -0.000028 -0.000171 Rot= 1.000000 -0.000057 -0.000200 0.000062 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=8664409. 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. Inv3: Mode=1 IEnd= 5054412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 6.38D-15 for 912 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 286. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-10 for 1077 1022. Iteration 2 A*A^-1 deviation from unit magnitude is 5.33D-15 for 53. Iteration 2 A*A^-1 deviation from orthogonality is 3.74D-15 for 1067 185. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 2. Iteration 2 A^-1*A deviation from orthogonality is 9.48D-16 for 629 190. Error on total polarization charges = 0.00549 SCF Done: E(RHF) = -231.694379705 A.U. after 10 cycles NFock= 10 Conv=0.47D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9015030. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-08 4.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.12D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000291903 -0.000167516 -0.000400441 2 6 -0.000549708 -0.000473917 0.000096184 3 6 0.000030635 0.000221145 0.000200901 4 6 -0.000114078 0.000356474 -0.000342227 5 6 0.000153277 0.000686929 0.000401992 6 6 0.000721398 -0.000682783 0.000047891 7 1 -0.000011845 -0.000091777 0.000032326 8 1 -0.000065172 -0.000033200 0.000260237 9 1 0.000059660 0.000014756 0.000341438 10 1 0.000002219 -0.000024595 -0.000314207 11 1 0.000069790 -0.000086967 0.000084043 12 1 0.000000237 -0.000030851 -0.000287642 13 1 0.000005356 0.000044293 -0.000066976 14 1 0.000072464 0.000095249 0.000057896 15 1 -0.000039374 0.000128324 0.000023682 16 1 -0.000042956 0.000044437 -0.000135098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721398 RMS 0.000261139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.137517521 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 18.87048 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186753 0.994737 -0.065701 2 6 0 -1.592949 -0.133769 -0.397038 3 6 0 -0.668881 -0.912652 0.507485 4 6 0 0.754659 -1.063562 -0.096624 5 6 0 1.377709 0.283254 -0.375734 6 6 0 2.303387 0.848111 0.372388 7 1 0 -2.835590 1.514802 -0.745336 8 1 0 -1.751885 -0.556376 -1.375391 9 1 0 0.995545 0.806681 -1.234269 10 1 0 2.706880 0.360471 1.242166 11 1 0 2.696739 1.821630 0.146386 12 1 0 -2.048398 1.444342 0.901133 13 1 0 -0.591362 -0.418812 1.469200 14 1 0 -1.077867 -1.905967 0.672173 15 1 0 0.687137 -1.636330 -1.016726 16 1 0 1.371534 -1.622374 0.598213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317540 0.000000 3 C 2.504119 1.509544 0.000000 4 C 3.590189 2.542839 1.553766 0.000000 5 C 3.647975 2.999862 2.529585 1.509969 0.000000 6 C 4.513842 4.091153 3.457298 2.504600 1.317432 7 H 1.073946 2.093622 3.486649 4.467513 4.405134 8 H 2.076138 1.077511 2.201148 2.859239 3.390967 9 H 3.395282 2.878490 2.959752 2.202288 1.075690 10 H 5.104944 4.628152 3.681896 2.762498 2.095294 11 H 4.957543 4.745558 4.351332 3.486411 2.092618 12 H 1.075200 2.093589 2.759247 3.891302 3.836238 13 H 2.626655 2.137118 1.083874 2.163164 2.788175 14 H 3.191891 2.132887 1.086768 2.158436 3.452629 15 H 4.010761 2.800089 2.164651 1.085914 2.138356 16 H 4.466706 3.463327 2.162228 1.084253 2.140100 6 7 8 9 10 6 C 0.000000 7 H 5.301214 0.000000 8 H 4.633847 2.420984 0.000000 9 H 2.072079 3.926588 3.070214 0.000000 10 H 1.075693 6.000135 5.250981 3.043108 0.000000 11 H 1.074031 5.612128 5.268868 2.414620 1.826424 12 H 4.424149 1.826334 3.045218 3.772552 4.889146 13 H 3.344796 3.698593 3.075294 3.365836 3.396649 14 H 4.371234 4.098851 2.543268 3.910501 4.448139 15 H 3.273277 4.734225 2.691425 2.471992 3.628935 16 H 2.650026 5.417277 3.845414 3.065888 2.475782 11 12 13 14 15 11 H 0.000000 12 H 4.819577 0.000000 13 H 4.192974 2.432488 0.000000 14 H 5.330955 3.495557 1.756009 0.000000 15 H 4.165191 4.544433 3.049055 2.457706 0.000000 16 H 3.717725 4.603525 2.461735 2.466873 1.754030 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): 6.2019866 2.1030225 1.7689453 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 218.8302286500 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.186753 0.994737 -0.065701 2 C 2 1.9255 1.100 -1.592949 -0.133769 -0.397038 3 C 3 1.9255 1.100 -0.668881 -0.912652 0.507485 4 C 4 1.9255 1.100 0.754659 -1.063562 -0.096624 5 C 5 1.9255 1.100 1.377709 0.283254 -0.375734 6 C 6 1.9255 1.100 2.303387 0.848111 0.372388 7 H 7 1.4430 1.100 -2.835590 1.514802 -0.745336 8 H 8 1.4430 1.100 -1.751885 -0.556376 -1.375391 9 H 9 1.4430 1.100 0.995545 0.806681 -1.234269 10 H 10 1.4430 1.100 2.706880 0.360471 1.242166 11 H 11 1.4430 1.100 2.696739 1.821630 0.146386 12 H 12 1.4430 1.100 -2.048398 1.444342 0.901133 13 H 13 1.4430 1.100 -0.591362 -0.418812 1.469200 14 H 14 1.4430 1.100 -1.077867 -1.905967 0.672173 15 H 15 1.4430 1.100 0.687137 -1.636330 -1.016726 16 H 16 1.4430 1.100 1.371534 -1.622374 0.598213 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000215 -0.000051 -0.000192 Rot= 1.000000 -0.000095 -0.000210 0.000062 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=8656149. 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. Inv3: Mode=1 IEnd= 5031075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1047. Iteration 1 A*A^-1 deviation from orthogonality is 6.68D-15 for 1047 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-12 for 1074 1022. Error on total polarization charges = 0.00549 SCF Done: E(RHF) = -231.694544670 A.U. after 10 cycles NFock= 10 Conv=0.44D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8998440. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 5.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 1.94D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000286778 -0.000162151 -0.000336692 2 6 -0.000457611 -0.000382758 0.000064791 3 6 -0.000011933 0.000170238 0.000140657 4 6 -0.000099271 0.000327794 -0.000242341 5 6 0.000181850 0.000659642 0.000421731 6 6 0.000628083 -0.000653045 -0.000048537 7 1 -0.000010107 -0.000075890 0.000026857 8 1 -0.000047131 -0.000021211 0.000208228 9 1 0.000087272 -0.000019990 0.000364848 10 1 -0.000027742 0.000009001 -0.000347116 11 1 0.000067054 -0.000078732 0.000067552 12 1 -0.000010113 -0.000033019 -0.000232597 13 1 -0.000003787 0.000034611 -0.000046292 14 1 0.000055144 0.000073579 0.000040820 15 1 -0.000028159 0.000108340 0.000025129 16 1 -0.000036772 0.000043593 -0.000107039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659642 RMS 0.000237316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000415 at pt 13 Maximum DWI gradient std dev = 0.157348053 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 19.16076 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194382 0.990340 -0.074738 2 6 0 -1.603201 -0.142830 -0.394609 3 6 0 -0.668677 -0.907779 0.510959 4 6 0 0.751829 -1.054233 -0.101218 5 6 0 1.377172 0.294070 -0.366712 6 6 0 2.323535 0.836873 0.371979 7 1 0 -2.850535 1.499310 -0.755722 8 1 0 -1.772028 -0.580449 -1.364604 9 1 0 0.979681 0.837262 -1.205803 10 1 0 2.742533 0.328550 1.222407 11 1 0 2.719193 1.811992 0.157220 12 1 0 -2.046471 1.455053 0.883426 13 1 0 -0.588492 -0.406445 1.468539 14 1 0 -1.070080 -1.902485 0.685350 15 1 0 0.678640 -1.616083 -1.027686 16 1 0 1.370970 -1.622476 0.583887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317530 0.000000 3 C 2.504730 1.509482 0.000000 4 C 3.586243 2.542223 1.553720 0.000000 5 C 3.650485 3.012356 2.529870 1.509789 0.000000 6 C 4.542541 4.119070 3.466476 2.504088 1.317537 7 H 1.073930 2.093530 3.486985 4.463852 4.413325 8 H 2.075937 1.077453 2.200515 2.861900 3.417314 9 H 3.373042 2.879219 2.951190 2.202221 1.075700 10 H 5.147201 4.660724 3.697434 2.761698 2.095399 11 H 4.987197 4.775871 4.358893 3.486052 2.092752 12 H 1.075134 2.093583 2.760438 3.885424 3.825187 13 H 2.628992 2.137861 1.083847 2.163384 2.778976 14 H 3.195344 2.132349 1.086728 2.158141 3.452641 15 H 3.994472 2.788917 2.164344 1.085990 2.138579 16 H 4.469041 3.463019 2.162468 1.084253 2.139351 6 7 8 9 10 6 C 0.000000 7 H 5.336809 0.000000 8 H 4.668850 2.420601 0.000000 9 H 2.072520 3.912983 3.099520 0.000000 10 H 1.075722 6.046989 5.282061 3.043458 0.000000 11 H 1.074022 5.652708 5.311384 2.415333 1.826408 12 H 4.443048 1.826276 3.045033 3.728825 4.931376 13 H 3.350849 3.700821 3.075344 3.340372 3.420019 14 H 4.372517 4.101087 2.538272 3.909500 4.449939 15 H 3.268293 4.715369 2.681758 2.478155 3.619968 16 H 2.645880 5.418597 3.841988 3.066987 2.468885 11 12 13 14 15 11 H 0.000000 12 H 4.833874 0.000000 13 H 4.193066 2.435823 0.000000 14 H 5.332434 3.502232 1.755975 0.000000 15 H 4.161677 4.528847 3.049589 2.464658 0.000000 16 H 3.714205 4.608666 2.469986 2.459151 1.754004 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): 6.2711378 2.0852034 1.7587019 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 218.7127345419 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.194382 0.990340 -0.074738 2 C 2 1.9255 1.100 -1.603201 -0.142830 -0.394609 3 C 3 1.9255 1.100 -0.668677 -0.907779 0.510959 4 C 4 1.9255 1.100 0.751829 -1.054233 -0.101218 5 C 5 1.9255 1.100 1.377172 0.294070 -0.366712 6 C 6 1.9255 1.100 2.323535 0.836873 0.371979 7 H 7 1.4430 1.100 -2.850535 1.499310 -0.755722 8 H 8 1.4430 1.100 -1.772028 -0.580449 -1.364604 9 H 9 1.4430 1.100 0.979681 0.837262 -1.205803 10 H 10 1.4430 1.100 2.742533 0.328550 1.222407 11 H 11 1.4430 1.100 2.719193 1.811992 0.157220 12 H 12 1.4430 1.100 -2.046471 1.455053 0.883426 13 H 13 1.4430 1.100 -0.588492 -0.406445 1.468539 14 H 14 1.4430 1.100 -1.070080 -1.902485 0.685350 15 H 15 1.4430 1.100 0.678640 -1.616083 -1.027686 16 H 16 1.4430 1.100 1.370970 -1.622476 0.583887 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000212 -0.000075 -0.000212 Rot= 1.000000 -0.000115 -0.000218 0.000074 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=8653363. 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. Inv3: Mode=1 IEnd= 5023308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 926 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 311. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-12 for 1115 894. Error on total polarization charges = 0.00550 SCF Done: E(RHF) = -231.694687608 A.U. after 10 cycles NFock= 10 Conv=0.43D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8992899. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.15D-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= 1.06D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 1.84D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-15 1.08D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000281112 -0.000158849 -0.000283730 2 6 -0.000368302 -0.000299695 0.000037809 3 6 -0.000039409 0.000138409 0.000098193 4 6 -0.000085268 0.000291603 -0.000161401 5 6 0.000220240 0.000619745 0.000427278 6 6 0.000522761 -0.000624042 -0.000121659 7 1 -0.000009643 -0.000063047 0.000020509 8 1 -0.000032632 -0.000015422 0.000154939 9 1 0.000107303 -0.000045717 0.000379610 10 1 -0.000059433 0.000040066 -0.000368058 11 1 0.000063392 -0.000070045 0.000052889 12 1 -0.000018469 -0.000029199 -0.000176358 13 1 -0.000008647 0.000027739 -0.000030810 14 1 0.000040461 0.000056896 0.000028619 15 1 -0.000019597 0.000090668 0.000025942 16 1 -0.000031644 0.000040889 -0.000083771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624042 RMS 0.000216583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000436 at pt 17 Maximum DWI gradient std dev = 0.181796729 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 19.45104 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202953 0.985536 -0.083303 2 6 0 -1.612672 -0.150929 -0.392927 3 6 0 -0.669217 -0.903228 0.513907 4 6 0 0.749103 -1.044835 -0.104408 5 6 0 1.376598 0.304807 -0.356666 6 6 0 2.344584 0.825481 0.370001 7 1 0 -2.865322 1.484449 -0.765687 8 1 0 -1.788789 -0.601380 -1.355663 9 1 0 0.962885 0.867712 -1.174695 10 1 0 2.780033 0.296688 1.199457 11 1 0 2.742418 1.801979 0.165823 12 1 0 -2.048084 1.463137 0.867328 13 1 0 -0.587882 -0.395617 1.468059 14 1 0 -1.063426 -1.899361 0.696145 15 1 0 0.671581 -1.596291 -1.036856 16 1 0 1.369924 -1.621735 0.571884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317517 0.000000 3 C 2.505282 1.509440 0.000000 4 C 3.582944 2.541711 1.553705 0.000000 5 C 3.653944 3.024028 2.530337 1.509609 0.000000 6 C 4.572876 4.146723 3.477375 2.503738 1.317627 7 H 1.073915 2.093452 3.487296 4.460789 4.421847 8 H 2.075749 1.077396 2.199965 2.864121 3.440762 9 H 3.350754 2.877896 2.941319 2.202057 1.075729 10 H 5.191353 4.693816 3.715792 2.761237 2.095523 11 H 5.018500 4.805503 4.367901 3.485783 2.092841 12 H 1.075075 2.093570 2.761496 3.880522 3.816848 13 H 2.631114 2.138536 1.083831 2.163716 2.771172 14 H 3.198233 2.131845 1.086689 2.157861 3.452606 15 H 3.979703 2.778763 2.164010 1.086081 2.138664 16 H 4.471307 3.462660 2.162802 1.084252 2.138648 6 7 8 9 10 6 C 0.000000 7 H 5.372815 0.000000 8 H 4.700917 2.420263 0.000000 9 H 2.072912 3.899079 3.124530 0.000000 10 H 1.075749 6.094473 5.311243 3.043797 0.000000 11 H 1.074016 5.693442 5.350037 2.415902 1.826394 12 H 4.466483 1.826218 3.044856 3.686505 4.978115 13 H 3.360977 3.702836 3.075373 3.314367 3.448810 14 H 4.375576 4.102919 2.533934 3.906747 4.455125 15 H 3.262386 4.698315 2.672996 2.484988 3.609715 16 H 2.641890 5.419851 3.838493 3.068153 2.462236 11 12 13 14 15 11 H 0.000000 12 H 4.853435 0.000000 13 H 4.197160 2.438858 0.000000 14 H 5.335318 3.507883 1.755915 0.000000 15 H 4.157288 4.514708 3.049994 2.470910 0.000000 16 H 3.710855 4.613729 2.477802 2.452287 1.753960 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): 6.3442216 2.0669241 1.7478450 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 218.5881748372 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.202953 0.985536 -0.083303 2 C 2 1.9255 1.100 -1.612672 -0.150929 -0.392927 3 C 3 1.9255 1.100 -0.669217 -0.903228 0.513907 4 C 4 1.9255 1.100 0.749103 -1.044835 -0.104408 5 C 5 1.9255 1.100 1.376598 0.304807 -0.356666 6 C 6 1.9255 1.100 2.344584 0.825481 0.370001 7 H 7 1.4430 1.100 -2.865322 1.484449 -0.765687 8 H 8 1.4430 1.100 -1.788789 -0.601380 -1.355663 9 H 9 1.4430 1.100 0.962885 0.867712 -1.174695 10 H 10 1.4430 1.100 2.780033 0.296688 1.199457 11 H 11 1.4430 1.100 2.742418 1.801979 0.165823 12 H 12 1.4430 1.100 -2.048084 1.463137 0.867328 13 H 13 1.4430 1.100 -0.587882 -0.395617 1.468059 14 H 14 1.4430 1.100 -1.063426 -1.899361 0.696145 15 H 15 1.4430 1.100 0.671581 -1.596291 -1.036856 16 H 16 1.4430 1.100 1.369924 -1.621735 0.571884 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000197 -0.000091 -0.000226 Rot= 1.000000 -0.000135 -0.000212 0.000083 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=8658827. 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. Inv3: Mode=1 IEnd= 5038848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 926 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 9.36D-13 for 1145 893. Error on total polarization charges = 0.00550 SCF Done: E(RHF) = -231.694811485 A.U. after 10 cycles NFock= 10 Conv=0.42D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9003928. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.25D-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= 1.06D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 1.85D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-15 1.09D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000273155 -0.000153082 -0.000240724 2 6 -0.000288383 -0.000231501 0.000016325 3 6 -0.000053795 0.000115783 0.000069456 4 6 -0.000072846 0.000255263 -0.000102377 5 6 0.000251393 0.000583630 0.000423661 6 6 0.000416007 -0.000592105 -0.000171725 7 1 -0.000009827 -0.000053077 0.000013666 8 1 -0.000021910 -0.000013734 0.000106708 9 1 0.000131995 -0.000075764 0.000393538 10 1 -0.000092500 0.000070723 -0.000386255 11 1 0.000058801 -0.000062139 0.000042628 12 1 -0.000023620 -0.000022625 -0.000125309 13 1 -0.000011103 0.000021951 -0.000020168 14 1 0.000028912 0.000043933 0.000020227 15 1 -0.000013115 0.000075590 0.000026109 16 1 -0.000026853 0.000037155 -0.000065760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592105 RMS 0.000200550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000439 at pt 17 Maximum DWI gradient std dev = 0.214680190 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 19.74135 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212397 0.980301 -0.091408 2 6 0 -1.621236 -0.158101 -0.392053 3 6 0 -0.670354 -0.898975 0.516386 4 6 0 0.746545 -1.035476 -0.106307 5 6 0 1.375990 0.315417 -0.345618 6 6 0 2.366140 0.814109 0.366598 7 1 0 -2.879896 1.470121 -0.775358 8 1 0 -1.802014 -0.619266 -1.348781 9 1 0 0.945417 0.897844 -1.141023 10 1 0 2.818732 0.265163 1.173507 11 1 0 2.765933 1.791850 0.172452 12 1 0 -2.053219 1.468636 0.852985 13 1 0 -0.589202 -0.386146 1.467751 14 1 0 -1.057852 -1.896545 0.704842 15 1 0 0.665882 -1.576986 -1.044422 16 1 0 1.368537 -1.620375 0.561988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317504 0.000000 3 C 2.505791 1.509415 0.000000 4 C 3.580352 2.541226 1.553699 0.000000 5 C 3.658307 3.034755 2.530873 1.509431 0.000000 6 C 4.604388 4.173717 3.489611 2.503536 1.317704 7 H 1.073902 2.093383 3.487591 4.458332 4.430641 8 H 2.075577 1.077350 2.199486 2.865681 3.461167 9 H 3.328706 2.874663 2.930235 2.201798 1.075770 10 H 5.236763 4.726885 3.736408 2.761076 2.095655 11 H 5.050940 4.834069 4.378001 3.485599 2.092890 12 H 1.075029 2.093562 2.762463 3.876790 3.811304 13 H 2.633043 2.139152 1.083824 2.164141 2.764502 14 H 3.200505 2.131377 1.086654 2.157603 3.452510 15 H 3.966414 2.769428 2.163642 1.086186 2.138637 16 H 4.473648 3.462251 2.163231 1.084250 2.138012 6 7 8 9 10 6 C 0.000000 7 H 5.408817 0.000000 8 H 4.729756 2.419955 0.000000 9 H 2.073254 3.885130 3.145340 0.000000 10 H 1.075770 6.142015 5.338112 3.044115 0.000000 11 H 1.074013 5.733867 5.384586 2.416348 1.826382 12 H 4.493964 1.826170 3.044703 3.646052 5.028617 13 H 3.374491 3.704665 3.075404 3.287763 3.482067 14 H 4.380157 4.104299 2.530333 3.902424 4.463242 15 H 3.255640 4.682926 2.664652 2.492439 3.598261 16 H 2.638201 5.421147 3.834794 3.069316 2.456069 11 12 13 14 15 11 H 0.000000 12 H 4.877686 0.000000 13 H 4.204568 2.441618 0.000000 14 H 5.339384 3.512428 1.755838 0.000000 15 H 4.152114 4.502164 3.050303 2.476550 0.000000 16 H 3.707793 4.618991 2.485250 2.446229 1.753899 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): 6.4205673 2.0484810 1.7365983 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 218.4598446203 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.212397 0.980301 -0.091408 2 C 2 1.9255 1.100 -1.621236 -0.158101 -0.392053 3 C 3 1.9255 1.100 -0.670354 -0.898975 0.516386 4 C 4 1.9255 1.100 0.746545 -1.035476 -0.106307 5 C 5 1.9255 1.100 1.375990 0.315417 -0.345618 6 C 6 1.9255 1.100 2.366140 0.814109 0.366598 7 H 7 1.4430 1.100 -2.879896 1.470121 -0.775358 8 H 8 1.4430 1.100 -1.802014 -0.619266 -1.348781 9 H 9 1.4430 1.100 0.945417 0.897844 -1.141023 10 H 10 1.4430 1.100 2.818732 0.265163 1.173507 11 H 11 1.4430 1.100 2.765933 1.791850 0.172452 12 H 12 1.4430 1.100 -2.053219 1.468636 0.852985 13 H 13 1.4430 1.100 -0.589202 -0.386146 1.467751 14 H 14 1.4430 1.100 -1.057852 -1.896545 0.704842 15 H 15 1.4430 1.100 0.665882 -1.576986 -1.044422 16 H 16 1.4430 1.100 1.368537 -1.620375 0.561988 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000179 -0.000103 -0.000239 Rot= 1.000000 -0.000162 -0.000193 0.000069 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=8672595. 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. Inv3: Mode=1 IEnd= 5077803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1045. Iteration 1 A*A^-1 deviation from orthogonality is 7.88D-15 for 1028 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-11 for 1156 1147. Error on total polarization charges = 0.00551 SCF Done: E(RHF) = -231.694919211 A.U. after 10 cycles NFock= 10 Conv=0.41D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9031611. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000261147 -0.000145253 -0.000203385 2 6 -0.000222065 -0.000177052 0.000000469 3 6 -0.000059521 0.000096946 0.000049695 4 6 -0.000062173 0.000221141 -0.000060706 5 6 0.000271550 0.000555888 0.000414755 6 6 0.000317624 -0.000563118 -0.000204985 7 1 -0.000009751 -0.000045191 0.000007882 8 1 -0.000014075 -0.000013559 0.000068255 9 1 0.000159403 -0.000106826 0.000401428 10 1 -0.000125478 0.000100043 -0.000399541 11 1 0.000053923 -0.000055092 0.000035465 12 1 -0.000025865 -0.000016141 -0.000084649 13 1 -0.000012102 0.000016798 -0.000013158 14 1 0.000020294 0.000033726 0.000014406 15 1 -0.000008359 0.000063623 0.000026329 16 1 -0.000022258 0.000034068 -0.000052259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563118 RMS 0.000189044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000501 at pt 19 Maximum DWI gradient std dev = 0.254251840 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 20.03169 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222613 0.974667 -0.098969 2 6 0 -1.628909 -0.164410 -0.391912 3 6 0 -0.671958 -0.895008 0.518459 4 6 0 0.744171 -1.026195 -0.107098 5 6 0 1.375400 0.325873 -0.333706 6 6 0 2.387914 0.802846 0.361875 7 1 0 -2.894250 1.456280 -0.784676 8 1 0 -1.811922 -0.634323 -1.343910 9 1 0 0.927773 0.927446 -1.105146 10 1 0 2.857922 0.234154 1.144810 11 1 0 2.789547 1.781682 0.177288 12 1 0 -2.061575 1.471744 0.840500 13 1 0 -0.592120 -0.377918 1.467625 14 1 0 -1.053231 -1.894028 0.711691 15 1 0 0.661387 -1.558130 -1.050625 16 1 0 1.366921 -1.618544 0.553883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317496 0.000000 3 C 2.506278 1.509406 0.000000 4 C 3.578452 2.540728 1.553690 0.000000 5 C 3.663567 3.044608 2.531483 1.509268 0.000000 6 C 4.636686 4.199839 3.502862 2.503441 1.317772 7 H 1.073891 2.093319 3.487879 4.456445 4.439719 8 H 2.075426 1.077317 2.199066 2.866509 3.478721 9 H 3.307500 2.870101 2.918316 2.201482 1.075815 10 H 5.282725 4.759415 3.758640 2.761105 2.095781 11 H 5.084224 4.861483 4.388973 3.485486 2.092918 12 H 1.074997 2.093570 2.763378 3.874254 3.808487 13 H 2.634807 2.139719 1.083823 2.164646 2.758850 14 H 3.202192 2.130944 1.086623 2.157360 3.452399 15 H 3.954512 2.760764 2.163230 1.086301 2.138517 16 H 4.476126 3.461796 2.163744 1.084247 2.137438 6 7 8 9 10 6 C 0.000000 7 H 5.444521 0.000000 8 H 4.755394 2.419669 0.000000 9 H 2.073568 3.871722 3.162603 0.000000 10 H 1.075782 6.189022 5.362408 3.044410 0.000000 11 H 1.074011 5.773804 5.415222 2.416724 1.826367 12 H 4.524871 1.826139 3.044583 3.608046 5.081898 13 H 3.390795 3.706338 3.075449 3.260859 3.518755 14 H 4.385998 4.105244 2.527442 3.896920 4.473686 15 H 3.248116 4.669042 2.656443 2.500405 3.585663 16 H 2.634848 5.422533 3.830842 3.070389 2.450463 11 12 13 14 15 11 H 0.000000 12 H 4.906047 0.000000 13 H 4.214797 2.444142 0.000000 14 H 5.344471 3.515930 1.755747 0.000000 15 H 4.146225 4.491214 3.050535 2.481632 0.000000 16 H 3.705027 4.624566 2.492373 2.440887 1.753817 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): 6.4995455 2.0300551 1.7251253 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 218.3290896446 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.222613 0.974667 -0.098969 2 C 2 1.9255 1.100 -1.628909 -0.164410 -0.391912 3 C 3 1.9255 1.100 -0.671958 -0.895008 0.518459 4 C 4 1.9255 1.100 0.744171 -1.026195 -0.107098 5 C 5 1.9255 1.100 1.375400 0.325873 -0.333706 6 C 6 1.9255 1.100 2.387914 0.802846 0.361875 7 H 7 1.4430 1.100 -2.894250 1.456280 -0.784676 8 H 8 1.4430 1.100 -1.811922 -0.634323 -1.343910 9 H 9 1.4430 1.100 0.927773 0.927446 -1.105146 10 H 10 1.4430 1.100 2.857922 0.234154 1.144810 11 H 11 1.4430 1.100 2.789547 1.781682 0.177288 12 H 12 1.4430 1.100 -2.061575 1.471744 0.840500 13 H 13 1.4430 1.100 -0.592120 -0.377918 1.467625 14 H 14 1.4430 1.100 -1.053231 -1.894028 0.711691 15 H 15 1.4430 1.100 0.661387 -1.558130 -1.050625 16 H 16 1.4430 1.100 1.366921 -1.618544 0.553883 ------------------------------------------------------------------------------ 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000162 -0.000115 -0.000252 Rot= 1.000000 -0.000202 -0.000184 0.000046 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=8664235. 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. Inv3: Mode=1 IEnd= 5054412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1067. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1051 158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1071. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-12 for 995 976. Error on total polarization charges = 0.00552 SCF Done: E(RHF) = -231.695012563 A.U. after 10 cycles NFock= 10 Conv=0.40D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9014940. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000246993 -0.000134638 -0.000167577 2 6 -0.000170546 -0.000132315 -0.000010337 3 6 -0.000059252 0.000081772 0.000035691 4 6 -0.000053472 0.000189846 -0.000033563 5 6 0.000301407 0.000518956 0.000392851 6 6 0.000216045 -0.000524640 -0.000216723 7 1 -0.000009440 -0.000038615 0.000003892 8 1 -0.000008644 -0.000012878 0.000040956 9 1 0.000186324 -0.000136528 0.000398281 10 1 -0.000157177 0.000126808 -0.000403628 11 1 0.000049187 -0.000049290 0.000029943 12 1 -0.000026178 -0.000011518 -0.000055392 13 1 -0.000011955 0.000012460 -0.000008961 14 1 0.000014136 0.000025916 0.000010347 15 1 -0.000004936 0.000053954 0.000026631 16 1 -0.000018505 0.000030709 -0.000042411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524640 RMS 0.000178285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000541 at pt 23 Maximum DWI gradient std dev = 0.297502982 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 20.32208 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233946 0.968530 -0.105984 2 6 0 -1.635872 -0.169922 -0.392423 3 6 0 -0.673843 -0.891025 0.520184 4 6 0 0.742016 -1.016967 -0.107031 5 6 0 1.375304 0.336008 -0.321226 6 6 0 2.409745 0.791718 0.356221 7 1 0 -2.909045 1.442478 -0.793620 8 1 0 -1.818917 -0.646928 -1.340859 9 1 0 0.911415 0.955977 -1.068128 10 1 0 2.896531 0.203962 1.114405 11 1 0 2.813489 1.771340 0.180643 12 1 0 -2.073299 1.472667 0.829760 13 1 0 -0.596162 -0.370320 1.467557 14 1 0 -1.049317 -1.891473 0.717220 15 1 0 0.657832 -1.539638 -1.055736 16 1 0 1.365064 -1.616464 0.547190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317502 0.000000 3 C 2.506781 1.509417 0.000000 4 C 3.577506 2.540331 1.553678 0.000000 5 C 3.670572 3.054213 2.532308 1.509131 0.000000 6 C 4.669986 4.225191 3.516678 2.503451 1.317829 7 H 1.073885 2.093267 3.488187 4.455393 4.450066 8 H 2.075300 1.077299 2.198695 2.866643 3.494119 9 H 3.289251 2.865815 2.906405 2.201116 1.075834 10 H 5.328763 4.790929 3.781490 2.761251 2.095854 11 H 5.118912 4.888119 4.400563 3.485457 2.092946 12 H 1.074978 2.093603 2.764300 3.873223 3.809151 13 H 2.636454 2.140253 1.083828 2.165225 2.754147 14 H 3.203221 2.130515 1.086601 2.157087 3.452366 15 H 3.944023 2.752669 2.162771 1.086422 2.138299 16 H 4.479029 3.461354 2.164286 1.084247 2.136914 6 7 8 9 10 6 C 0.000000 7 H 5.480434 0.000000 8 H 4.778219 2.419395 0.000000 9 H 2.073824 3.861082 3.177798 0.000000 10 H 1.075761 6.235319 5.384031 3.044613 0.000000 11 H 1.074009 5.814184 5.442626 2.417050 1.826330 12 H 4.559125 1.826128 3.044501 3.574558 5.137106 13 H 3.408941 3.707909 3.075523 3.234432 3.557165 14 H 4.392602 4.105662 2.525246 3.891004 4.485345 15 H 3.240069 4.656645 2.648115 2.508497 3.572314 16 H 2.631952 5.424289 3.826548 3.071238 2.445624 11 12 13 14 15 11 H 0.000000 12 H 4.938750 0.000000 13 H 4.227123 2.446492 0.000000 14 H 5.350269 3.518330 1.755637 0.000000 15 H 4.139815 4.481982 3.050707 2.486266 0.000000 16 H 3.702635 4.630866 2.499271 2.435935 1.753696 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): 6.5814089 2.0112901 1.7133418 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 218.1905436207 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.233946 0.968530 -0.105984 2 C 2 1.9255 1.100 -1.635872 -0.169922 -0.392423 3 C 3 1.9255 1.100 -0.673843 -0.891025 0.520184 4 C 4 1.9255 1.100 0.742016 -1.016967 -0.107031 5 C 5 1.9255 1.100 1.375304 0.336008 -0.321226 6 C 6 1.9255 1.100 2.409745 0.791718 0.356221 7 H 7 1.4430 1.100 -2.909045 1.442478 -0.793620 8 H 8 1.4430 1.100 -1.818917 -0.646928 -1.340859 9 H 9 1.4430 1.100 0.911415 0.955977 -1.068128 10 H 10 1.4430 1.100 2.896531 0.203962 1.114405 11 H 11 1.4430 1.100 2.813489 1.771340 0.180643 12 H 12 1.4430 1.100 -2.073299 1.472667 0.829760 13 H 13 1.4430 1.100 -0.596162 -0.370320 1.467557 14 H 14 1.4430 1.100 -1.049317 -1.891473 0.717220 15 H 15 1.4430 1.100 0.657832 -1.539638 -1.055736 16 H 16 1.4430 1.100 1.365064 -1.616464 0.547190 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000141 -0.000132 -0.000262 Rot= 1.000000 -0.000227 -0.000166 0.000015 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=8653135. 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. Inv3: Mode=1 IEnd= 5023308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 771. Iteration 1 A*A^-1 deviation from orthogonality is 5.29D-15 for 1046 158. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 6.49D-10 for 775 764. Iteration 2 A*A^-1 deviation from unit magnitude is 5.55D-15 for 574. Iteration 2 A*A^-1 deviation from orthogonality is 7.52D-15 for 889 29. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 795. Iteration 2 A^-1*A deviation from orthogonality is 6.24D-16 for 1041 235. Error on total polarization charges = 0.00553 SCF Done: E(RHF) = -231.695091253 A.U. after 10 cycles NFock= 10 Conv=0.40D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8992781. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.15D-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= 1.19D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 1.94D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000223877 -0.000123754 -0.000132168 2 6 -0.000126663 -0.000087341 -0.000016797 3 6 -0.000053250 0.000073114 0.000025719 4 6 -0.000040867 0.000151755 -0.000013746 5 6 0.000320576 0.000471305 0.000367519 6 6 0.000118135 -0.000484787 -0.000227982 7 1 -0.000007529 -0.000033393 0.000002992 8 1 -0.000003643 -0.000010014 0.000023665 9 1 0.000199830 -0.000151999 0.000372404 10 1 -0.000179396 0.000145514 -0.000382761 11 1 0.000041906 -0.000043326 0.000023931 12 1 -0.000025683 -0.000009488 -0.000036208 13 1 -0.000010888 0.000009238 -0.000007262 14 1 0.000009805 0.000021379 0.000007697 15 1 -0.000002061 0.000044792 0.000027763 16 1 -0.000016394 0.000027004 -0.000034767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484787 RMS 0.000165647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 39 Maximum DWI gradient std dev = 0.341611449 at pt 266 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 20.61246 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246307 0.962015 -0.112429 2 6 0 -1.642046 -0.174525 -0.393496 3 6 0 -0.675969 -0.886861 0.521761 4 6 0 0.740037 -1.007943 -0.105993 5 6 0 1.375640 0.345641 -0.308372 6 6 0 2.431550 0.780632 0.349383 7 1 0 -2.924184 1.428792 -0.802226 8 1 0 -1.822918 -0.657044 -1.339550 9 1 0 0.896251 0.983164 -1.030324 10 1 0 2.934387 0.174676 1.082302 11 1 0 2.837651 1.760723 0.182084 12 1 0 -2.088301 1.471602 0.820798 13 1 0 -0.601115 -0.362973 1.467615 14 1 0 -1.046222 -1.888622 0.721909 15 1 0 0.655064 -1.521865 -1.059534 16 1 0 1.362944 -1.614193 0.542110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317518 0.000000 3 C 2.507290 1.509445 0.000000 4 C 3.577573 2.539992 1.553644 0.000000 5 C 3.679241 3.063372 2.533235 1.509018 0.000000 6 C 4.704096 4.249515 3.530853 2.503514 1.317879 7 H 1.073879 2.093218 3.488504 4.455214 4.461569 8 H 2.075196 1.077292 2.198360 2.865926 3.507062 9 H 3.273935 2.861598 2.894450 2.200749 1.075855 10 H 5.374651 4.821167 3.804699 2.761486 2.095923 11 H 5.154736 4.913671 4.412551 3.485468 2.092960 12 H 1.074968 2.093654 2.765222 3.873832 3.813358 13 H 2.637952 2.140745 1.083837 2.165853 2.750241 14 H 3.203507 2.130085 1.086587 2.156789 3.452365 15 H 3.935051 2.745113 2.162262 1.086544 2.138002 16 H 4.482406 3.460920 2.164854 1.084246 2.136452 6 7 8 9 10 6 C 0.000000 7 H 5.516358 0.000000 8 H 4.797906 2.419135 0.000000 9 H 2.074066 3.853095 3.190578 0.000000 10 H 1.075731 6.280693 5.402692 3.044804 0.000000 11 H 1.074005 5.854723 5.466432 2.417346 1.826279 12 H 4.596599 1.826127 3.044448 3.545811 5.194015 13 H 3.428605 3.709347 3.075624 3.208409 3.596846 14 H 4.399839 4.105480 2.523818 3.884672 4.498036 15 H 3.231476 4.645816 2.639455 2.516783 3.558233 16 H 2.629495 5.426459 3.821844 3.071906 2.441576 11 12 13 14 15 11 H 0.000000 12 H 4.975595 0.000000 13 H 4.241201 2.448624 0.000000 14 H 5.356641 3.519490 1.755506 0.000000 15 H 4.132879 4.474656 3.050820 2.490467 0.000000 16 H 3.700600 4.637983 2.505921 2.431403 1.753534 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): 6.6659590 1.9923565 1.7013928 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 218.0469972831 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.246307 0.962015 -0.112429 2 C 2 1.9255 1.100 -1.642046 -0.174525 -0.393496 3 C 3 1.9255 1.100 -0.675969 -0.886861 0.521761 4 C 4 1.9255 1.100 0.740037 -1.007943 -0.105993 5 C 5 1.9255 1.100 1.375640 0.345641 -0.308372 6 C 6 1.9255 1.100 2.431550 0.780632 0.349383 7 H 7 1.4430 1.100 -2.924184 1.428792 -0.802226 8 H 8 1.4430 1.100 -1.822918 -0.657044 -1.339550 9 H 9 1.4430 1.100 0.896251 0.983164 -1.030324 10 H 10 1.4430 1.100 2.934387 0.174676 1.082302 11 H 11 1.4430 1.100 2.837651 1.760723 0.182084 12 H 12 1.4430 1.100 -2.088301 1.471602 0.820798 13 H 13 1.4430 1.100 -0.601115 -0.362973 1.467615 14 H 14 1.4430 1.100 -1.046222 -1.888622 0.721909 15 H 15 1.4430 1.100 0.655064 -1.521865 -1.059534 16 H 16 1.4430 1.100 1.362944 -1.614193 0.542110 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000117 -0.000145 -0.000267 Rot= 1.000000 -0.000175 -0.000178 0.000014 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=8633885. 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. Inv3: Mode=1 IEnd= 4969107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1042. Iteration 1 A*A^-1 deviation from orthogonality is 6.52D-15 for 1005 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-12 for 814 765. Error on total polarization charges = 0.00554 SCF Done: E(RHF) = -231.695155866 A.U. after 10 cycles NFock= 10 Conv=0.41D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8954215. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.08D-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= 1.23D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 1.99D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000186816 -0.000115932 -0.000102375 2 6 -0.000093381 -0.000045960 -0.000017546 3 6 -0.000046435 0.000064679 0.000020799 4 6 -0.000032346 0.000115777 0.000000099 5 6 0.000351628 0.000421503 0.000326899 6 6 0.000010319 -0.000442132 -0.000226773 7 1 -0.000005083 -0.000028314 0.000002843 8 1 -0.000000212 -0.000005722 0.000013643 9 1 0.000204823 -0.000157901 0.000348458 10 1 -0.000195807 0.000156411 -0.000358568 11 1 0.000035138 -0.000036897 0.000017938 12 1 -0.000023705 -0.000009317 -0.000023936 13 1 -0.000009545 0.000006409 -0.000006418 14 1 0.000006281 0.000017527 0.000005876 15 1 -0.000000218 0.000036002 0.000027032 16 1 -0.000014642 0.000023865 -0.000027971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442132 RMS 0.000153799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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 25 Maximum DWI gradient std dev = 0.395971678 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29039 NET REACTION COORDINATE UP TO THIS POINT = 20.90286 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259302 0.955279 -0.118255 2 6 0 -1.647499 -0.178314 -0.394943 3 6 0 -0.678238 -0.882586 0.523243 4 6 0 0.738183 -0.999156 -0.104300 5 6 0 1.376261 0.354840 -0.295224 6 6 0 2.453093 0.769540 0.341451 7 1 0 -2.939362 1.415377 -0.810379 8 1 0 -1.824456 -0.664977 -1.339617 9 1 0 0.881816 1.009450 -0.991351 10 1 0 2.971457 0.145907 1.048243 11 1 0 2.861634 1.749940 0.182095 12 1 0 -2.105715 1.468921 0.813482 13 1 0 -0.606641 -0.355899 1.467807 14 1 0 -1.043803 -1.885547 0.725938 15 1 0 0.652804 -1.504655 -1.062435 16 1 0 1.360653 -1.611906 0.538084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317533 0.000000 3 C 2.507794 1.509480 0.000000 4 C 3.578397 2.539632 1.553591 0.000000 5 C 3.689060 3.072022 2.534181 1.508940 0.000000 6 C 4.738407 4.272652 3.545109 2.503577 1.317914 7 H 1.073874 2.093167 3.488819 4.455654 4.473782 8 H 2.075101 1.077294 2.198048 2.864403 3.517865 9 H 3.260652 2.857257 2.882284 2.200452 1.075910 10 H 5.420022 4.850016 3.828014 2.761709 2.095998 11 H 5.190923 4.937957 4.424620 3.485484 2.092958 12 H 1.074966 2.093714 2.766137 3.875756 3.820283 13 H 2.639331 2.141205 1.083848 2.166529 2.746876 14 H 3.203185 2.129663 1.086579 2.156492 3.452364 15 H 3.927227 2.737904 2.161715 1.086665 2.137691 16 H 4.486122 3.460448 2.165457 1.084245 2.136056 6 7 8 9 10 6 C 0.000000 7 H 5.551791 0.000000 8 H 4.814692 2.418879 0.000000 9 H 2.074326 3.846937 3.201391 0.000000 10 H 1.075721 6.324856 5.418505 3.045037 0.000000 11 H 1.074004 5.894785 5.486973 2.417640 1.826252 12 H 4.636236 1.826132 3.044415 3.520494 5.251967 13 H 3.449241 3.710678 3.075749 3.182316 3.637393 14 H 4.407448 4.104815 2.523039 3.877898 4.511430 15 H 3.222406 4.636138 2.630344 2.525514 3.543370 16 H 2.627428 5.428897 3.816720 3.072452 2.438208 11 12 13 14 15 11 H 0.000000 12 H 5.015195 0.000000 13 H 4.256353 2.450578 0.000000 14 H 5.363298 3.519627 1.755364 0.000000 15 H 4.125552 4.468853 3.050895 2.494359 0.000000 16 H 3.698876 4.645756 2.512406 2.427257 1.753343 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): 6.7524829 1.9736303 1.6895169 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 217.9030564793 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.259302 0.955279 -0.118255 2 C 2 1.9255 1.100 -1.647499 -0.178314 -0.394943 3 C 3 1.9255 1.100 -0.678238 -0.882586 0.523243 4 C 4 1.9255 1.100 0.738183 -0.999156 -0.104300 5 C 5 1.9255 1.100 1.376261 0.354840 -0.295224 6 C 6 1.9255 1.100 2.453093 0.769540 0.341451 7 H 7 1.4430 1.100 -2.939362 1.415377 -0.810379 8 H 8 1.4430 1.100 -1.824456 -0.664977 -1.339617 9 H 9 1.4430 1.100 0.881816 1.009450 -0.991351 10 H 10 1.4430 1.100 2.971457 0.145907 1.048243 11 H 11 1.4430 1.100 2.861634 1.749940 0.182095 12 H 12 1.4430 1.100 -2.105715 1.468921 0.813482 13 H 13 1.4430 1.100 -0.606641 -0.355899 1.467807 14 H 14 1.4430 1.100 -1.043803 -1.885547 0.725938 15 H 15 1.4430 1.100 0.652804 -1.504655 -1.062435 16 H 16 1.4430 1.100 1.360653 -1.611906 0.538084 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000094 -0.000152 -0.000268 Rot= 1.000000 -0.000172 -0.000215 0.000022 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=8620195. 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. Inv3: Mode=1 IEnd= 4930572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1065. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1137 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-12 for 1280 1272. Error on total polarization charges = 0.00554 SCF Done: E(RHF) = -231.695206813 A.U. after 10 cycles NFock= 10 Conv=0.42D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8926794. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 4.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.03D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.26D-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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000142241 -0.000103113 -0.000075105 2 6 -0.000068712 -0.000015303 -0.000015802 3 6 -0.000037579 0.000051103 0.000014643 4 6 -0.000025895 0.000083453 0.000001965 5 6 0.000366098 0.000375073 0.000277343 6 6 -0.000086602 -0.000391038 -0.000203087 7 1 -0.000002216 -0.000023210 0.000003147 8 1 0.000001714 -0.000000867 0.000009816 9 1 0.000220750 -0.000175523 0.000331028 10 1 -0.000217316 0.000173953 -0.000342406 11 1 0.000028506 -0.000032535 0.000015753 12 1 -0.000019983 -0.000010596 -0.000017994 13 1 -0.000007755 0.000003750 -0.000005985 14 1 0.000003886 0.000013966 0.000004121 15 1 0.000001057 0.000029134 0.000026603 16 1 -0.000013712 0.000021752 -0.000024040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391038 RMS 0.000144154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000465 at pt 21 Maximum DWI gradient std dev = 0.478941304 at pt 343 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 21.19328 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273124 0.948053 -0.123561 2 6 0 -1.652328 -0.181489 -0.396841 3 6 0 -0.680511 -0.878213 0.524467 4 6 0 0.736566 -0.990480 -0.102217 5 6 0 1.377373 0.363736 -0.281755 6 6 0 2.474213 0.758671 0.333004 7 1 0 -2.954949 1.401807 -0.818127 8 1 0 -1.823741 -0.671027 -1.341063 9 1 0 0.868758 1.034895 -0.951502 10 1 0 3.007224 0.117924 1.013066 11 1 0 2.885334 1.739226 0.181430 12 1 0 -2.125641 1.464457 0.807640 13 1 0 -0.612568 -0.349081 1.467949 14 1 0 -1.041759 -1.882321 0.729211 15 1 0 0.651123 -1.487663 -1.064823 16 1 0 1.358283 -1.609667 0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317550 0.000000 3 C 2.508307 1.509523 0.000000 4 C 3.580029 2.539308 1.553526 0.000000 5 C 3.700350 3.080520 2.535216 1.508897 0.000000 6 C 4.773001 4.294755 3.559260 2.503671 1.317938 7 H 1.073871 2.093115 3.489143 4.456776 4.487126 8 H 2.075012 1.077304 2.197749 2.862161 3.527039 9 H 3.250301 2.853614 2.870314 2.200206 1.075967 10 H 5.464715 4.877387 3.851026 2.761938 2.096043 11 H 5.227682 4.961241 4.436655 3.485535 2.092954 12 H 1.074969 2.093786 2.767072 3.879019 3.830075 13 H 2.640626 2.141642 1.083861 2.167251 2.743983 14 H 3.202265 2.129229 1.086579 2.156176 3.452394 15 H 3.920447 2.730966 2.161138 1.086785 2.137361 16 H 4.490252 3.459947 2.166059 1.084244 2.135715 6 7 8 9 10 6 C 0.000000 7 H 5.586996 0.000000 8 H 4.828970 2.418622 0.000000 9 H 2.074546 3.843586 3.211150 0.000000 10 H 1.075705 6.367820 5.431628 3.045225 0.000000 11 H 1.074002 5.934801 5.504788 2.417890 1.826225 12 H 4.677828 1.826142 3.044397 3.499362 5.310523 13 H 3.470366 3.711940 3.075896 3.156495 3.678030 14 H 4.415188 4.103663 2.522848 3.871049 4.525021 15 H 3.213035 4.627488 2.620717 2.534463 3.527994 16 H 2.625834 5.431674 3.811142 3.072805 2.435654 11 12 13 14 15 11 H 0.000000 12 H 5.057421 0.000000 13 H 4.272174 2.452410 0.000000 14 H 5.370077 3.518788 1.755211 0.000000 15 H 4.117967 4.464475 3.050937 2.498031 0.000000 16 H 3.697535 4.654295 2.518787 2.423299 1.753120 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): 6.8411082 1.9549442 1.6776706 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 217.7561721185 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.273124 0.948053 -0.123561 2 C 2 1.9255 1.100 -1.652328 -0.181489 -0.396841 3 C 3 1.9255 1.100 -0.680511 -0.878213 0.524467 4 C 4 1.9255 1.100 0.736566 -0.990480 -0.102217 5 C 5 1.9255 1.100 1.377373 0.363736 -0.281755 6 C 6 1.9255 1.100 2.474213 0.758671 0.333004 7 H 7 1.4430 1.100 -2.954949 1.401807 -0.818127 8 H 8 1.4430 1.100 -1.823741 -0.671027 -1.341063 9 H 9 1.4430 1.100 0.868758 1.034895 -0.951502 10 H 10 1.4430 1.100 3.007224 0.117924 1.013066 11 H 11 1.4430 1.100 2.885334 1.739226 0.181430 12 H 12 1.4430 1.100 -2.125641 1.464457 0.807640 13 H 13 1.4430 1.100 -0.612568 -0.349081 1.467949 14 H 14 1.4430 1.100 -1.041759 -1.882321 0.729211 15 H 15 1.4430 1.100 0.651123 -1.487663 -1.064823 16 H 16 1.4430 1.100 1.358283 -1.609667 0.534699 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\boat\IRC_100steps_Boat.chk" B after Tr= 0.000070 -0.000159 -0.000269 Rot= 1.000000 -0.000238 -0.000203 -0.000025 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=8628403. 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. Inv3: Mode=1 IEnd= 4953675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 6.23D-15 for 883 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 699. Iteration 1 A^-1*A deviation from orthogonality is 5.71D-14 for 1075 1019. Error on total polarization charges = 0.00555 SCF Done: E(RHF) = -231.695243200 A.U. after 10 cycles NFock= 10 Conv=0.42D-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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8943234. 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= 4.00D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-08 4.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-10 4.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000087279 -0.000087919 -0.000050253 2 6 -0.000048378 0.000011841 -0.000011831 3 6 -0.000026028 0.000034405 0.000007656 4 6 -0.000017459 0.000048618 -0.000002340 5 6 0.000356624 0.000331201 0.000223252 6 6 -0.000170957 -0.000337394 -0.000167132 7 1 0.000001945 -0.000018378 0.000004189 8 1 0.000002698 0.000004721 0.000010237 9 1 0.000231158 -0.000191273 0.000302385 10 1 -0.000234513 0.000189784 -0.000316957 11 1 0.000020030 -0.000028242 0.000015205 12 1 -0.000014459 -0.000013025 -0.000016676 13 1 -0.000005345 0.000001022 -0.000006131 14 1 0.000002285 0.000011017 0.000002525 15 1 0.000002437 0.000022691 0.000027166 16 1 -0.000012760 0.000020932 -0.000021295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356624 RMS 0.000133917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000406 at pt 25 Maximum DWI gradient std dev = 0.607331345 at pt 503 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 21.48370 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000987 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.605821 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.28878 3 -0.00419 0.57916 4 -0.00877 0.86960 5 -0.01428 1.16003 6 -0.02026 1.45045 7 -0.02635 1.74088 8 -0.03229 2.03131 9 -0.03788 2.32172 10 -0.04296 2.61210 11 -0.04747 2.90238 12 -0.05136 3.19253 13 -0.05469 3.48262 14 -0.05757 3.77279 15 -0.06007 4.06309 16 -0.06227 4.35350 17 -0.06421 4.64396 18 -0.06593 4.93445 19 -0.06744 5.22495 20 -0.06878 5.51546 21 -0.06996 5.80596 22 -0.07100 6.09644 23 -0.07191 6.38690 24 -0.07273 6.67735 25 -0.07347 6.96780 26 -0.07416 7.25825 27 -0.07480 7.54871 28 -0.07540 7.83917 29 -0.07595 8.12966 30 -0.07647 8.42017 31 -0.07695 8.71069 32 -0.07740 9.00120 33 -0.07783 9.29172 34 -0.07822 9.58223 35 -0.07860 9.87274 36 -0.07896 10.16325 37 -0.07927 10.45376 38 -0.07954 10.74427 39 -0.07978 11.03476 40 -0.08000 11.32525 41 -0.08020 11.61570 42 -0.08037 11.90582 43 -0.08051 12.19457 44 -0.08065 12.48252 45 -0.08082 12.77151 46 -0.08103 13.06155 47 -0.08130 13.35192 48 -0.08162 13.64238 49 -0.08199 13.93286 50 -0.08240 14.22335 51 -0.08284 14.51385 52 -0.08331 14.80435 53 -0.08379 15.09485 54 -0.08428 15.38535 55 -0.08477 15.67585 56 -0.08525 15.96634 57 -0.08572 16.25683 58 -0.08616 16.54731 59 -0.08657 16.83778 60 -0.08696 17.12824 61 -0.08731 17.41869 62 -0.08762 17.70911 63 -0.08790 17.99951 64 -0.08815 18.28986 65 -0.08837 18.58019 66 -0.08856 18.87048 67 -0.08872 19.16076 68 -0.08887 19.45104 69 -0.08899 19.74135 70 -0.08910 20.03169 71 -0.08919 20.32208 72 -0.08927 20.61246 73 -0.08934 20.90286 74 -0.08939 21.19328 75 -0.08942 21.48370 -------------------------------------------------------------------------- Total number of points: 74 Total number of gradient calculations: 76 Total number of Hessian calculations: 75 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273124 0.948053 -0.123561 2 6 0 -1.652328 -0.181489 -0.396841 3 6 0 -0.680511 -0.878213 0.524467 4 6 0 0.736566 -0.990480 -0.102217 5 6 0 1.377373 0.363736 -0.281755 6 6 0 2.474213 0.758671 0.333004 7 1 0 -2.954949 1.401807 -0.818127 8 1 0 -1.823741 -0.671027 -1.341063 9 1 0 0.868758 1.034895 -0.951502 10 1 0 3.007224 0.117924 1.013066 11 1 0 2.885334 1.739226 0.181430 12 1 0 -2.125641 1.464457 0.807640 13 1 0 -0.612568 -0.349081 1.467949 14 1 0 -1.041759 -1.882321 0.729211 15 1 0 0.651123 -1.487663 -1.064823 16 1 0 1.358283 -1.609667 0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317550 0.000000 3 C 2.508307 1.509523 0.000000 4 C 3.580029 2.539308 1.553526 0.000000 5 C 3.700350 3.080520 2.535216 1.508897 0.000000 6 C 4.773001 4.294755 3.559260 2.503671 1.317938 7 H 1.073871 2.093115 3.489143 4.456776 4.487126 8 H 2.075012 1.077304 2.197749 2.862161 3.527039 9 H 3.250301 2.853614 2.870314 2.200206 1.075967 10 H 5.464715 4.877387 3.851026 2.761938 2.096043 11 H 5.227682 4.961241 4.436655 3.485535 2.092954 12 H 1.074969 2.093786 2.767072 3.879019 3.830075 13 H 2.640626 2.141642 1.083861 2.167251 2.743983 14 H 3.202265 2.129229 1.086579 2.156176 3.452394 15 H 3.920447 2.730966 2.161138 1.086785 2.137361 16 H 4.490252 3.459947 2.166059 1.084244 2.135715 6 7 8 9 10 6 C 0.000000 7 H 5.586996 0.000000 8 H 4.828970 2.418622 0.000000 9 H 2.074546 3.843586 3.211150 0.000000 10 H 1.075705 6.367820 5.431628 3.045225 0.000000 11 H 1.074002 5.934801 5.504788 2.417890 1.826225 12 H 4.677828 1.826142 3.044397 3.499362 5.310523 13 H 3.470366 3.711940 3.075896 3.156495 3.678030 14 H 4.415188 4.103663 2.522848 3.871049 4.525021 15 H 3.213035 4.627488 2.620717 2.534463 3.527994 16 H 2.625834 5.431674 3.811142 3.072805 2.435654 11 12 13 14 15 11 H 0.000000 12 H 5.057421 0.000000 13 H 4.272174 2.452410 0.000000 14 H 5.370077 3.518788 1.755211 0.000000 15 H 4.117967 4.464475 3.050937 2.498031 0.000000 16 H 3.697535 4.654295 2.518787 2.423299 1.753120 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): 6.8411082 1.9549442 1.6776706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17475 -11.17270 -11.16859 -11.16842 -11.15924 Alpha occ. eigenvalues -- -11.15781 -1.10120 -1.05235 -0.97862 -0.86685 Alpha occ. eigenvalues -- -0.76849 -0.74818 -0.65530 -0.63767 -0.60148 Alpha occ. eigenvalues -- -0.59792 -0.55085 -0.52235 -0.50800 -0.47560 Alpha occ. eigenvalues -- -0.46539 -0.37346 -0.35651 Alpha virt. eigenvalues -- 0.18191 0.19066 0.29273 0.30092 0.30591 Alpha virt. eigenvalues -- 0.31042 0.33389 0.36261 0.36448 0.37457 Alpha virt. eigenvalues -- 0.38321 0.38730 0.43566 0.50355 0.52574 Alpha virt. eigenvalues -- 0.59705 0.60438 0.86224 0.87526 0.94133 Alpha virt. eigenvalues -- 0.94509 0.96436 1.00883 1.02740 1.03991 Alpha virt. eigenvalues -- 1.08581 1.09729 1.11244 1.11750 1.13858 Alpha virt. eigenvalues -- 1.17009 1.19332 1.29329 1.31521 1.34723 Alpha virt. eigenvalues -- 1.34846 1.38395 1.39640 1.40393 1.43411 Alpha virt. eigenvalues -- 1.44768 1.53531 1.59492 1.63752 1.65015 Alpha virt. eigenvalues -- 1.74090 1.76386 2.00483 2.08589 2.32584 Alpha virt. eigenvalues -- 2.48692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227117 0.534221 -0.079581 0.000592 0.000257 0.000054 2 C 0.534221 5.309190 0.267349 -0.090491 -0.000517 0.000180 3 C -0.079581 0.267349 5.457974 0.249792 -0.091416 0.000497 4 C 0.000592 -0.090491 0.249792 5.467908 0.261152 -0.080432 5 C 0.000257 -0.000517 -0.091416 0.261152 5.314147 0.535763 6 C 0.000054 0.000180 0.000497 -0.080432 0.535763 5.229059 7 H 0.395459 -0.051494 0.002529 -0.000071 0.000004 0.000000 8 H -0.040402 0.396913 -0.039129 -0.000006 0.000158 0.000001 9 H 0.001405 0.004044 -0.001356 -0.038593 0.395228 -0.039916 10 H 0.000000 -0.000001 0.000016 -0.001567 -0.054321 0.399066 11 H 0.000000 0.000001 -0.000069 0.002579 -0.051930 0.396055 12 H 0.399088 -0.054488 -0.001577 -0.000003 0.000067 0.000005 13 H 0.001998 -0.049611 0.388855 -0.041531 -0.000225 0.001037 14 H 0.001003 -0.048159 0.386706 -0.044204 0.004101 -0.000028 15 H 0.000152 -0.001264 -0.047381 0.384305 -0.047678 0.001025 16 H -0.000049 0.003480 -0.037311 0.394128 -0.050297 0.001850 7 8 9 10 11 12 1 C 0.395459 -0.040402 0.001405 0.000000 0.000000 0.399088 2 C -0.051494 0.396913 0.004044 -0.000001 0.000001 -0.054488 3 C 0.002529 -0.039129 -0.001356 0.000016 -0.000069 -0.001577 4 C -0.000071 -0.000006 -0.038593 -0.001567 0.002579 -0.000003 5 C 0.000004 0.000158 0.395228 -0.054321 -0.051930 0.000067 6 C 0.000000 0.000001 -0.039916 0.399066 0.396055 0.000005 7 H 0.457306 -0.001887 0.000029 0.000000 0.000000 -0.020476 8 H -0.001887 0.446145 0.000071 0.000000 0.000000 0.002177 9 H 0.000029 0.000071 0.440405 0.002127 -0.001805 0.000031 10 H 0.000000 0.000000 0.002127 0.460482 -0.020796 0.000000 11 H 0.000000 0.000000 -0.001805 -0.020796 0.459151 0.000000 12 H -0.020476 0.002177 0.000031 0.000000 0.000000 0.458083 13 H 0.000058 0.002149 0.000272 0.000058 -0.000011 0.002211 14 H -0.000060 -0.000580 0.000010 -0.000001 0.000001 0.000057 15 H 0.000001 0.001863 -0.000299 0.000067 -0.000062 0.000005 16 H 0.000001 -0.000034 0.002113 0.002254 0.000057 0.000000 13 14 15 16 1 C 0.001998 0.001003 0.000152 -0.000049 2 C -0.049611 -0.048159 -0.001264 0.003480 3 C 0.388855 0.386706 -0.047381 -0.037311 4 C -0.041531 -0.044204 0.384305 0.394128 5 C -0.000225 0.004101 -0.047678 -0.050297 6 C 0.001037 -0.000028 0.001025 0.001850 7 H 0.000058 -0.000060 0.000001 0.000001 8 H 0.002149 -0.000580 0.001863 -0.000034 9 H 0.000272 0.000010 -0.000299 0.002113 10 H 0.000058 -0.000001 0.000067 0.002254 11 H -0.000011 0.000001 -0.000062 0.000057 12 H 0.002211 0.000057 0.000005 0.000000 13 H 0.490229 -0.021562 0.003101 -0.000879 14 H -0.021562 0.494616 -0.000643 -0.002084 15 H 0.003101 -0.000643 0.503490 -0.022387 16 H -0.000879 -0.002084 -0.022387 0.482382 Mulliken charges: 1 1 C -0.441314 2 C -0.219352 3 C -0.455899 4 C -0.463558 5 C -0.214492 6 C -0.444216 7 H 0.218602 8 H 0.232561 9 H 0.236235 10 H 0.212618 11 H 0.216829 12 H 0.214821 13 H 0.223853 14 H 0.230829 15 H 0.225707 16 H 0.226778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007891 2 C 0.013209 3 C -0.001218 4 C -0.011074 5 C 0.021743 6 C -0.014769 APT charges: 1 1 C -0.939882 2 C -0.574076 3 C -0.840200 4 C -0.922270 5 C -0.439831 6 C -0.976835 7 H 0.648813 8 H 0.477186 9 H 0.337650 10 H 0.505381 11 H 0.593116 12 H 0.364367 13 H 0.357432 14 H 0.507396 15 H 0.421691 16 H 0.480061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073298 2 C -0.096890 3 C 0.024629 4 C -0.020518 5 C -0.102181 6 C 0.121662 Electronic spatial extent (au): = 766.8689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1441 Y= -0.4695 Z= -0.0721 Tot= 0.4964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5896 YY= -37.2740 ZZ= -38.4352 XY= -0.5960 XZ= 2.2998 YZ= -0.0772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8233 YY= 1.4923 ZZ= 0.3310 XY= -0.5960 XZ= 2.2998 YZ= -0.0772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3410 YYY= 0.0909 ZZZ= -1.4574 XYY= -0.2399 XXY= 5.7980 XXZ= 1.7133 XZZ= -3.0097 YZZ= -1.0576 YYZ= -0.4735 XYZ= -1.7557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.0283 YYYY= -213.5630 ZZZZ= -96.8359 XXXY= -11.3585 XXXZ= 7.0613 YYYX= -0.5560 YYYZ= 4.1361 ZZZX= -21.0983 ZZZY= 7.5172 XXYY= -145.8121 XXZZ= -137.6013 YYZZ= -51.2242 XXYZ= -0.9057 YYXZ= -8.5107 ZZXY= -4.8486 N-N= 2.177561721185D+02 E-N=-9.738028622299D+02 KE= 2.312773994936D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.012 -3.349 51.512 9.982 3.218 41.021 This type of calculation cannot be archived. NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 27 minutes 32.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:02:49 2014.