Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4560. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=3,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=3/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44245 -0.00038 -0.30652 H 1.80425 -0.00156 -1.31985 C 1.07348 -1.20917 0.25377 H 1.36076 -2.13043 -0.21806 H 0.89997 -1.27508 1.3105 C 1.07975 1.20712 0.25299 H 1.36414 2.12817 -0.22091 H 0.90066 1.27491 1.30854 C -1.4424 0.00163 0.30656 H -1.80351 0.00086 1.32014 C -1.07799 1.20851 -0.25304 H -1.36081 2.13013 0.22062 H -0.89822 1.27571 -1.3085 C -1.07542 -1.20773 -0.2538 H -1.36378 -2.12848 0.21836 H -0.90275 -1.27417 -1.31064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic every 3 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 1.442448 -0.000378 -0.306518 2 1 0 1.804253 -0.001564 -1.319854 3 6 0 1.073484 -1.209171 0.253769 4 1 0 1.360761 -2.130430 -0.218059 5 1 0 0.899975 -1.275083 1.310499 6 6 0 1.079752 1.207119 0.252992 7 1 0 1.364141 2.128168 -0.220911 8 1 0 0.900664 1.274910 1.308537 9 6 0 -1.442400 0.001633 0.306561 10 1 0 -1.803514 0.000859 1.320143 11 6 0 -1.077985 1.208513 -0.253041 12 1 0 -1.360810 2.130132 0.220617 13 1 0 -0.898224 1.275713 -1.308498 14 6 0 -1.075416 -1.207725 -0.253797 15 1 0 -1.363784 -2.128479 0.218364 16 1 0 -0.902754 -1.274174 -1.310638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.382475 2.113912 0.000000 4 H 2.133452 2.437766 1.074183 0.000000 5 H 2.129295 3.059138 1.072907 1.811197 0.000000 6 C 1.379365 2.111791 2.416297 3.382319 2.704065 7 H 2.131705 2.436623 3.383434 4.258600 3.760690 8 H 2.127978 3.058479 2.704267 3.760123 2.549995 9 C 2.949275 3.631252 2.792580 3.560707 2.850372 10 H 3.630743 4.470522 3.298248 4.113526 2.989477 11 C 2.795865 3.302980 3.275801 4.134882 3.539101 12 H 3.560225 4.115192 4.132533 5.074621 4.230188 13 H 2.848003 2.989139 3.535952 4.230116 4.074215 14 C 2.792867 3.299060 2.208030 2.605306 2.520661 15 H 3.560794 4.114163 2.605121 2.759279 2.654364 16 H 2.851454 2.991238 2.521331 2.655260 3.181225 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.072773 1.811648 0.000000 9 C 2.795946 3.560485 2.848709 0.000000 10 H 3.302588 4.115133 2.989300 1.075988 0.000000 11 C 2.216281 2.609747 2.521505 1.379316 2.111806 12 H 2.609472 2.760491 2.651271 2.131796 2.436954 13 H 2.520981 2.651004 3.175668 2.127868 3.058521 14 C 3.276134 4.132881 3.536843 1.382471 2.113785 15 H 4.135006 5.074798 4.230752 2.133386 2.437490 16 H 3.540068 4.231105 4.075564 2.129374 3.059098 11 12 13 14 15 11 C 0.000000 12 H 1.074115 0.000000 13 H 1.072763 1.811687 0.000000 14 C 2.416240 3.383462 2.703934 0.000000 15 H 3.382221 4.258613 3.759864 1.074188 0.000000 16 H 2.704247 3.760832 2.549892 1.072912 1.811141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5598051 3.6399514 2.3204848 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4507826870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614662188 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700817. 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= 7.59D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-03 2.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-07 1.33D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 8.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-12 4.97D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17066 -11.16983 -11.16974 -11.16913 -11.15309 Alpha occ. eigenvalues -- -11.15307 -1.08895 -1.03989 -0.93922 -0.87990 Alpha occ. eigenvalues -- -0.75777 -0.74720 -0.65305 -0.63726 -0.60317 Alpha occ. eigenvalues -- -0.57925 -0.52966 -0.51298 -0.50401 -0.49577 Alpha occ. eigenvalues -- -0.47947 -0.30407 -0.29842 Alpha virt. eigenvalues -- 0.15519 0.17042 0.28189 0.28800 0.31342 Alpha virt. eigenvalues -- 0.31852 0.32711 0.32976 0.37687 0.38189 Alpha virt. eigenvalues -- 0.38742 0.38759 0.41739 0.53997 0.53998 Alpha virt. eigenvalues -- 0.58291 0.58703 0.87458 0.88086 0.88543 Alpha virt. eigenvalues -- 0.93186 0.98261 0.99777 1.06088 1.07126 Alpha virt. eigenvalues -- 1.07225 1.08269 1.11482 1.13312 1.18144 Alpha virt. eigenvalues -- 1.24141 1.30061 1.30376 1.31630 1.33925 Alpha virt. eigenvalues -- 1.34764 1.38095 1.40376 1.41021 1.43290 Alpha virt. eigenvalues -- 1.46202 1.51206 1.60734 1.64599 1.65804 Alpha virt. eigenvalues -- 1.75720 1.85863 1.97071 2.22939 2.26021 Alpha virt. eigenvalues -- 2.65476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271144 0.405778 0.438721 -0.046109 -0.051735 0.443995 2 H 0.405778 0.463909 -0.040748 -0.002121 0.002188 -0.040872 3 C 0.438721 -0.040748 5.300564 0.389696 0.396914 -0.105594 4 H -0.046109 -0.002121 0.389696 0.471055 -0.023597 0.003049 5 H -0.051735 0.002188 0.396914 -0.023597 0.469766 0.000614 6 C 0.443995 -0.040872 -0.105594 0.003049 0.000614 5.300515 7 H -0.046297 -0.002129 0.003040 -0.000058 -0.000015 0.389945 8 H -0.051774 0.002192 0.000566 -0.000015 0.001810 0.397309 9 C -0.037626 0.000026 -0.035510 0.000491 -0.003571 -0.034920 10 H 0.000026 0.000003 0.000138 -0.000007 0.000258 0.000119 11 C -0.034931 0.000121 -0.016688 0.000121 0.000315 0.092700 12 H 0.000480 -0.000007 0.000118 0.000000 -0.000005 -0.006158 13 H -0.003627 0.000258 0.000311 -0.000005 0.000002 -0.011248 14 C -0.035466 0.000134 0.100001 -0.006532 -0.011499 -0.016682 15 H 0.000491 -0.000007 -0.006538 -0.000034 -0.000226 0.000121 16 H -0.003560 0.000257 -0.011467 -0.000225 0.000503 0.000313 7 8 9 10 11 12 1 C -0.046297 -0.051774 -0.037626 0.000026 -0.034931 0.000480 2 H -0.002129 0.002192 0.000026 0.000003 0.000121 -0.000007 3 C 0.003040 0.000566 -0.035510 0.000138 -0.016688 0.000118 4 H -0.000058 -0.000015 0.000491 -0.000007 0.000121 0.000000 5 H -0.000015 0.001810 -0.003571 0.000258 0.000315 -0.000005 6 C 0.389945 0.397309 -0.034920 0.000119 0.092700 -0.006158 7 H 0.470709 -0.023582 0.000481 -0.000007 -0.006150 -0.000043 8 H -0.023582 0.469132 -0.003627 0.000259 -0.011234 -0.000233 9 C 0.000481 -0.003627 5.271150 0.405779 0.444005 -0.046274 10 H -0.000007 0.000259 0.405779 0.463938 -0.040868 -0.002126 11 C -0.006150 -0.011234 0.444005 -0.040868 5.300471 0.389952 12 H -0.000043 -0.000233 -0.046274 -0.002126 0.389952 0.470628 13 H -0.000233 0.000499 -0.051792 0.002192 0.397315 -0.023568 14 C 0.000118 0.000309 0.438731 -0.040768 -0.105608 0.003039 15 H 0.000000 -0.000005 -0.046126 -0.002124 0.003051 -0.000058 16 H -0.000005 0.000002 -0.051714 0.002188 0.000609 -0.000015 13 14 15 16 1 C -0.003627 -0.035466 0.000491 -0.003560 2 H 0.000258 0.000134 -0.000007 0.000257 3 C 0.000311 0.100001 -0.006538 -0.011467 4 H -0.000005 -0.006532 -0.000034 -0.000225 5 H 0.000002 -0.011499 -0.000226 0.000503 6 C -0.011248 -0.016682 0.000121 0.000313 7 H -0.000233 0.000118 0.000000 -0.000005 8 H 0.000499 0.000309 -0.000005 0.000002 9 C -0.051792 0.438731 -0.046126 -0.051714 10 H 0.002192 -0.040768 -0.002124 0.002188 11 C 0.397315 -0.105608 0.003051 0.000609 12 H -0.023568 0.003039 -0.000058 -0.000015 13 H 0.469111 0.000568 -0.000015 0.001811 14 C 0.000568 5.300573 0.389695 0.396897 15 H -0.000015 0.389695 0.471091 -0.023606 16 H 0.001811 0.396897 -0.023606 0.469750 Mulliken charges: 1 1 C -0.249510 2 H 0.211016 3 C -0.413526 4 H 0.214291 5 H 0.218277 6 C -0.413207 7 H 0.214225 8 H 0.218392 9 C -0.249503 10 H 0.211000 11 C -0.413180 12 H 0.214269 13 H 0.218418 14 C -0.413511 15 H 0.214289 16 H 0.218260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038494 3 C 0.019042 6 C 0.019411 9 C -0.038504 11 C 0.019506 14 C 0.019038 APT charges: 1 1 C -0.405881 2 H 0.471428 3 C -0.961237 4 H 0.534985 5 H 0.392557 6 C -0.958653 7 H 0.534591 8 H 0.392183 9 C -0.405661 10 H 0.471196 11 C -0.958404 12 H 0.534635 13 H 0.391913 14 C -0.961355 15 H 0.534906 16 H 0.392797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065546 3 C -0.033695 6 C -0.031879 9 C 0.065535 11 C -0.031855 14 C -0.033652 Electronic spatial extent (au): = 596.4420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9470 YY= -35.6213 ZZ= -36.5923 XY= 0.0071 XZ= -1.8988 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2268 YY= 3.0989 ZZ= 2.1279 XY= 0.0071 XZ= -1.8988 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0074 YYY= 0.0651 ZZZ= 0.0009 XYY= 0.0002 XXY= -0.0746 XXZ= -0.0040 XZZ= -0.0004 YZZ= 0.0084 YYZ= 0.0004 XYZ= -0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.6007 YYYY= -307.7502 ZZZZ= -87.1236 XXXY= 0.0501 XXXZ= -13.5990 YYYX= 0.0104 YYYZ= 0.0101 ZZZX= -2.5903 ZZZY= 0.0046 XXYY= -116.7610 XXZZ= -79.1298 YYZZ= -68.7578 XXYZ= 0.0069 YYXZ= -4.1378 ZZXY= 0.0077 N-N= 2.274507826870D+02 E-N=-9.931694425014D+02 KE= 2.311096950244D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.451 0.014 74.357 -4.657 0.004 46.345 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030624 0.000012808 0.000017043 2 1 -0.000015422 -0.000001209 -0.000010740 3 6 -0.012684685 0.000018366 -0.003002700 4 1 0.000000288 0.000000047 0.000001673 5 1 0.000025236 -0.000018247 0.000009615 6 6 -0.010407451 0.000003668 -0.002460064 7 1 -0.000016552 -0.000003903 0.000004474 8 1 -0.000040458 -0.000016003 -0.000012288 9 6 -0.000014539 -0.000005657 0.000011854 10 1 -0.000015757 0.000019835 0.000003008 11 6 0.010474405 0.000007823 0.002442687 12 1 -0.000002566 0.000003750 0.000005117 13 1 -0.000010270 -0.000000018 -0.000001562 14 6 0.012670264 -0.000018908 0.002998236 15 1 -0.000001460 -0.000000584 -0.000002738 16 1 0.000008343 -0.000001768 -0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684685 RMS 0.003444490 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 0.3189 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 1.442466 0.006433 -0.306564 2 1 0 1.804412 0.001012 -1.319840 3 6 0 1.050114 -1.212565 0.250817 4 1 0 1.358679 -2.129996 -0.216504 5 1 0 0.909325 -1.277397 1.313711 6 6 0 1.102875 1.203808 0.255872 7 1 0 1.366571 2.128583 -0.222310 8 1 0 0.891073 1.272593 1.305109 9 6 0 -1.442396 0.008443 0.306612 10 1 0 -1.803687 0.003440 1.320122 11 6 0 -1.101093 1.205234 -0.255918 12 1 0 -1.363185 2.130546 0.222040 13 1 0 -0.888640 1.273385 -1.305055 14 6 0 -1.052031 -1.211154 -0.250842 15 1 0 -1.361687 -2.128047 0.216822 16 1 0 -0.912076 -1.276481 -1.313822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.396628 2.123370 0.000000 4 H 2.139967 2.440742 1.074839 0.000000 5 H 2.134889 3.061226 1.074137 1.808425 0.000000 6 C 1.365783 2.102793 2.416954 3.376806 2.704231 7 H 2.125178 2.433688 3.389287 4.258590 3.764192 8 H 2.122424 3.056380 2.704226 3.756537 2.550070 9 C 2.949307 3.631413 2.776072 3.562666 2.863254 10 H 3.630926 4.470770 3.281198 4.112582 3.000170 11 C 2.812362 3.320247 3.275702 4.144369 3.559350 12 H 3.558505 4.116550 4.123255 5.074750 4.239119 13 H 2.834820 2.978537 3.515601 4.221183 4.073954 14 C 2.776353 3.281976 2.161175 2.580111 2.509807 15 H 3.562753 4.113199 2.579931 2.754663 2.661628 16 H 2.864316 3.001888 2.510452 2.662504 3.197098 6 7 8 9 10 6 C 0.000000 7 H 1.073967 0.000000 8 H 1.072608 1.814339 0.000000 9 C 2.812450 3.558799 2.835516 0.000000 10 H 3.319881 4.116536 2.978709 1.075993 0.000000 11 C 2.262611 2.634971 2.531811 1.365736 2.102819 12 H 2.634661 2.765686 2.644012 2.125265 2.434010 13 H 2.531298 2.643800 3.159167 2.122309 3.056407 14 C 3.276037 4.123626 3.516481 1.396623 2.123242 15 H 4.144496 5.074952 4.221806 2.139899 2.440466 16 H 3.560309 4.240058 4.075282 2.134964 3.061181 11 12 13 14 15 11 C 0.000000 12 H 1.073936 0.000000 13 H 1.072600 1.814370 0.000000 14 C 2.416891 3.389306 2.703885 0.000000 15 H 3.376708 4.258597 3.756278 1.074845 0.000000 16 H 2.704403 3.764333 2.549988 1.074142 1.808366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5595037 3.6394542 2.3201792 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4466743841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000016 -0.000048 0.000006 Rot= 1.000000 0.000000 0.000004 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=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615958300 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225640 0.002879748 -0.000403791 2 1 0.000030281 0.000100468 0.000000822 3 6 -0.024331966 -0.001956457 -0.004215974 4 1 -0.000050925 0.000135665 0.000124600 5 1 0.000387789 -0.000082690 -0.000208788 6 6 0.000012799 -0.000841268 -0.000695093 7 1 0.000198559 -0.000099399 0.000035427 8 1 -0.000330096 -0.000138998 -0.000477196 9 6 -0.000207879 0.002860589 0.000432467 10 1 -0.000062553 0.000121652 -0.000008923 11 6 0.000054423 -0.000822486 0.000677642 12 1 -0.000216362 -0.000092100 -0.000025362 13 1 0.000278373 -0.000123349 0.000463229 14 6 0.024315482 -0.002010433 0.004210989 15 1 0.000049926 0.000134968 -0.000125327 16 1 -0.000353490 -0.000065909 0.000215279 ------------------------------------------------------------------- Cartesian Forces: Max 0.024331966 RMS 0.005097308 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 = 0.000007009 at pt 48 Maximum DWI gradient std dev = 0.032720112 at pt 15 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 1.441862 0.004911 -0.306604 2 1 0 1.804840 0.000418 -1.319533 3 6 0 1.045392 -1.211840 0.249073 4 1 0 1.356893 -2.129425 -0.216706 5 1 0 0.905407 -1.277007 1.311939 6 6 0 1.089249 1.204585 0.253195 7 1 0 1.364238 2.127966 -0.221753 8 1 0 0.890986 1.273004 1.304839 9 6 0 -1.441784 0.006918 0.306663 10 1 0 -1.804333 0.002963 1.319750 11 6 0 -1.087436 1.206009 -0.253249 12 1 0 -1.360964 2.129904 0.221529 13 1 0 -0.888895 1.273912 -1.304867 14 6 0 -1.047311 -1.210441 -0.249092 15 1 0 -1.359927 -2.127502 0.216977 16 1 0 -0.907901 -1.275985 -1.312005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.395151 2.122936 0.000000 4 H 2.137917 2.439901 1.075149 0.000000 5 H 2.133255 3.060300 1.074024 1.807543 0.000000 6 C 1.370010 2.106077 2.416826 3.377582 2.704263 7 H 2.126168 2.434278 3.387867 4.257400 3.762523 8 H 2.123269 3.056457 2.704243 3.756154 2.550062 9 C 2.948138 3.631133 2.770331 3.559560 2.858033 10 H 3.630814 4.471236 3.277655 4.111097 2.996844 11 C 2.800505 3.309935 3.263016 4.135359 3.547761 12 H 3.556733 4.114838 4.118076 5.071555 4.234675 13 H 2.835370 2.979633 3.512144 4.220232 4.071165 14 C 2.770626 3.278230 2.151180 2.574058 2.500871 15 H 3.559683 4.111528 2.573912 2.751217 2.655941 16 H 2.858831 2.998038 2.501286 2.656564 3.189541 6 7 8 9 10 6 C 0.000000 7 H 1.074164 0.000000 8 H 1.072355 1.812570 0.000000 9 C 2.800606 3.556942 2.835692 0.000000 10 H 3.309721 4.114817 2.979593 1.076012 0.000000 11 C 2.234826 2.619485 2.519182 1.369994 2.106084 12 H 2.619306 2.761020 2.641802 2.126228 2.434449 13 H 2.519012 2.641810 3.158883 2.123203 3.056461 14 C 3.263362 4.118408 3.512719 1.395148 2.122897 15 H 4.135526 5.071742 4.220604 2.137871 2.439771 16 H 3.548477 4.235346 4.072004 2.133298 3.060299 11 12 13 14 15 11 C 0.000000 12 H 1.074156 0.000000 13 H 1.072348 1.812582 0.000000 14 C 2.416787 3.387885 2.704028 0.000000 15 H 3.377523 4.257408 3.755995 1.075151 0.000000 16 H 2.704347 3.762588 2.549977 1.074019 1.807538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5623224 3.6683934 2.3313312 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7403540504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= -0.000009 0.000011 -0.000002 Rot= 1.000000 -0.000001 0.000026 -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=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616367300 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311068 0.002978320 -0.000089039 2 1 0.000082545 0.000083556 0.000060941 3 6 -0.020571385 -0.001531697 -0.003756003 4 1 -0.000446208 0.000139681 0.000071742 5 1 0.000013756 -0.000075869 -0.000155154 6 6 0.000146273 -0.001541987 -0.001231772 7 1 -0.000234437 0.000017653 -0.000065899 8 1 -0.000714438 -0.000072754 -0.000168571 9 6 0.001318403 0.002983883 0.000091829 10 1 -0.000098197 0.000089443 -0.000066401 11 6 -0.000131504 -0.001528067 0.001227903 12 1 0.000229175 0.000015122 0.000070476 13 1 0.000693376 -0.000065154 0.000159488 14 6 0.020574231 -0.001560664 0.003774184 15 1 0.000443190 0.000137327 -0.000077966 16 1 0.000006289 -0.000068794 0.000154243 ------------------------------------------------------------------- Cartesian Forces: Max 0.020574231 RMS 0.004354963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050475 Magnitude of corrector gradient = 0.0299438251 Magnitude of analytic gradient = 0.0301720672 Magnitude of difference = 0.0005387963 Angle between gradients (degrees)= 0.9304 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001244 at pt 1 Maximum DWI gradient std dev = 0.022310714 at pt 24 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 = 0.28665 NET REACTION COORDINATE UP TO THIS POINT = 0.28665 # 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 1.439461 0.010449 -0.306807 2 1 0 1.806244 0.002519 -1.318362 3 6 0 1.013486 -1.214509 0.243548 4 1 0 1.348276 -2.128430 -0.216050 5 1 0 0.906365 -1.279041 1.312095 6 6 0 1.095920 1.201786 0.252617 7 1 0 1.359946 2.127937 -0.223258 8 1 0 0.876048 1.271131 1.299870 9 6 0 -1.439381 0.012464 0.306865 10 1 0 -1.805915 0.005117 1.318515 11 6 0 -1.094102 1.203237 -0.252680 12 1 0 -1.356699 2.129841 0.223094 13 1 0 -0.874165 1.272106 -1.299937 14 6 0 -1.015392 -1.213149 -0.243552 15 1 0 -1.351361 -2.126539 0.216251 16 1 0 -0.908637 -1.277942 -1.312101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.408854 2.132882 0.000000 4 H 2.142744 2.442492 1.076367 0.000000 5 H 2.137245 3.061287 1.075840 1.803322 0.000000 6 C 1.360243 2.100185 2.417718 3.372487 2.704242 7 H 2.120627 2.432249 3.392622 4.256388 3.764378 8 H 2.118529 3.054468 2.704277 3.752070 2.550382 9 C 2.943523 3.629812 2.743360 3.553575 2.860244 10 H 3.629623 4.472227 3.254545 4.105586 3.000927 11 C 2.800825 3.315028 3.245561 4.131169 3.551351 12 H 3.548398 4.111665 4.099130 5.063853 4.234130 13 H 2.816194 2.965937 3.482646 4.204486 4.062185 14 C 2.743628 3.254948 2.086531 2.534842 2.473364 15 H 3.553730 4.105897 2.534767 2.734032 2.648859 16 H 2.860793 3.001699 2.473585 2.649211 3.190711 6 7 8 9 10 6 C 0.000000 7 H 1.074207 0.000000 8 H 1.072329 1.813337 0.000000 9 C 2.800924 3.548589 2.816294 0.000000 10 H 3.314935 4.111702 2.965815 1.076029 0.000000 11 C 2.247560 2.622649 2.509285 1.360238 2.100196 12 H 2.622497 2.753069 2.623354 2.120646 2.432323 13 H 2.509303 2.623534 3.134045 2.118485 3.054458 14 C 3.245879 4.099450 3.483008 1.408848 2.132874 15 H 4.131374 5.064081 4.204729 2.142730 2.442450 16 H 3.551851 4.234626 4.062668 2.137262 3.061289 11 12 13 14 15 11 C 0.000000 12 H 1.074203 0.000000 13 H 1.072316 1.813331 0.000000 14 C 2.417685 3.392614 2.704143 0.000000 15 H 3.372460 4.256389 3.751977 1.076372 0.000000 16 H 2.704260 3.764382 2.550311 1.075821 1.803325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666641 3.7116225 2.3477874 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2212382699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= -0.000005 -0.000030 -0.000001 Rot= 1.000000 -0.000001 0.000086 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619781401 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001984756 0.004791373 -0.000690690 2 1 0.000139069 0.000164180 0.000105520 3 6 -0.028572998 -0.003175385 -0.004123967 4 1 -0.000670365 0.000389032 0.000200197 5 1 0.000157691 -0.000113846 -0.000679261 6 6 0.009793829 -0.001879133 0.000748372 7 1 -0.000098156 -0.000003518 -0.000067709 8 1 -0.001090310 -0.000175581 -0.000579982 9 6 0.001984101 0.004799058 0.000683390 10 1 -0.000144755 0.000165637 -0.000109157 11 6 -0.009801847 -0.001856722 -0.000740372 12 1 0.000096720 -0.000003102 0.000070291 13 1 0.001086975 -0.000172471 0.000568838 14 6 0.028581498 -0.003209056 0.004152136 15 1 0.000670002 0.000390080 -0.000205633 16 1 -0.000146699 -0.000110544 0.000668027 ------------------------------------------------------------------- Cartesian Forces: Max 0.028581498 RMS 0.006371057 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 = 0.000006926 at pt 19 Maximum DWI gradient std dev = 0.034769707 at pt 28 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 = 0.31586 NET REACTION COORDINATE UP TO THIS POINT = 0.60250 # 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 1.437446 0.015980 -0.307409 2 1 0 1.808294 0.004460 -1.317389 3 6 0 0.983440 -1.217746 0.238817 4 1 0 1.341104 -2.127028 -0.214855 5 1 0 0.907799 -1.281020 1.311149 6 6 0 1.108881 1.199507 0.253595 7 1 0 1.360164 2.128328 -0.223940 8 1 0 0.862203 1.269114 1.294812 9 6 0 -1.437366 0.018001 0.307460 10 1 0 -1.808015 0.007075 1.317519 11 6 0 -1.107073 1.200986 -0.253658 12 1 0 -1.356926 2.130233 0.223793 13 1 0 -0.860351 1.270104 -1.294897 14 6 0 -0.985336 -1.216419 -0.238811 15 1 0 -1.344196 -2.125148 0.215024 16 1 0 -0.910001 -1.279886 -1.311154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075974 0.000000 3 C 1.423574 2.143816 0.000000 4 H 2.147168 2.444808 1.077282 0.000000 5 H 2.140670 3.061464 1.076857 1.797824 0.000000 6 C 1.350339 2.094112 2.420550 3.367373 2.704047 7 H 2.115408 2.430487 3.398863 4.255408 3.766270 8 H 2.113850 3.052545 2.704495 3.747295 2.550595 9 C 2.939832 3.629686 2.718839 3.548782 2.862629 10 H 3.629530 4.474420 3.233575 4.101161 3.005807 11 C 2.807437 3.326042 3.234662 4.131676 3.559309 12 H 3.544116 4.112514 4.084911 5.059254 4.236505 13 H 2.797826 2.953646 3.455610 4.189677 4.052908 14 C 2.719078 3.233920 2.025885 2.498420 2.447552 15 H 3.548930 4.101428 2.498367 2.719492 2.643014 16 H 2.863089 3.006444 2.447732 2.643292 3.190748 6 7 8 9 10 6 C 0.000000 7 H 1.074194 0.000000 8 H 1.072299 1.814613 0.000000 9 C 2.807530 3.544296 2.797885 0.000000 10 H 3.325974 4.112562 2.953527 1.075974 0.000000 11 C 2.273270 2.635925 2.506081 1.350333 2.094120 12 H 2.635781 2.753733 2.610198 2.115418 2.430538 13 H 2.506129 2.610398 3.110270 2.113825 3.052544 14 C 3.234950 4.085207 3.455904 1.423565 2.143806 15 H 4.131876 5.059477 4.189887 2.147164 2.444790 16 H 3.559735 4.236933 4.053291 2.140686 3.061474 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.072300 1.814615 0.000000 14 C 2.420514 3.398848 2.704392 0.000000 15 H 3.367352 4.255410 3.747226 1.077282 0.000000 16 H 2.704045 3.766261 2.550525 1.076858 1.797836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5672671 3.7399755 2.3577467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5367825850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= -0.000001 -0.000012 -0.000001 Rot= 1.000000 0.000000 0.000093 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=4724439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624532123 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700859. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-03 2.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-12 3.82D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002207394 0.005392799 -0.001189440 2 1 0.000233578 0.000194979 0.000120004 3 6 -0.035962439 -0.003928320 -0.005443889 4 1 -0.000833696 0.000383878 0.000213051 5 1 0.000121716 -0.000170005 -0.000590384 6 6 0.017196811 -0.001584715 0.002487920 7 1 0.000365140 -0.000042398 0.000049606 8 1 -0.001171894 -0.000247788 -0.000983577 9 6 0.002204742 0.005396862 0.001183484 10 1 -0.000238206 0.000196555 -0.000122086 11 6 -0.017203778 -0.001549087 -0.002488292 12 1 -0.000365226 -0.000041816 -0.000048018 13 1 0.001168466 -0.000246903 0.000982351 14 6 0.035973101 -0.003969583 0.005451872 15 1 0.000833081 0.000383010 -0.000215224 16 1 -0.000114003 -0.000167468 0.000592621 ------------------------------------------------------------------- Cartesian Forces: Max 0.035973101 RMS 0.008373450 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 = 0.000022973 at pt 65 Maximum DWI gradient std dev = 0.021220463 at pt 65 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 = 0.31823 NET REACTION COORDINATE UP TO THIS POINT = 0.92074 # 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 1.435602 0.020408 -0.308348 2 1 0 1.811164 0.005826 -1.316438 3 6 0 0.953915 -1.220776 0.233996 4 1 0 1.332970 -2.125315 -0.213800 5 1 0 0.907729 -1.282742 1.309020 6 6 0 1.123917 1.198123 0.255445 7 1 0 1.366235 2.128664 -0.223055 8 1 0 0.850578 1.267264 1.289273 9 6 0 -1.435524 0.022432 0.308394 10 1 0 -1.810924 0.008455 1.316553 11 6 0 -1.122115 1.199631 -0.255507 12 1 0 -1.362996 2.130580 0.222921 13 1 0 -0.848752 1.268257 -1.289365 14 6 0 -0.955802 -1.219484 -0.233984 15 1 0 -1.336068 -2.123445 0.213952 16 1 0 -0.909867 -1.281588 -1.309009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.437601 2.154826 0.000000 4 H 2.150256 2.446680 1.078144 0.000000 5 H 2.143065 3.060986 1.077798 1.791575 0.000000 6 C 1.342394 2.089185 2.424960 3.362905 2.703969 7 H 2.111120 2.428969 3.405532 4.254119 3.767648 8 H 2.109335 3.050194 2.704557 3.741861 2.550723 9 C 2.936620 3.630611 2.694535 3.542607 2.862790 10 H 3.630479 4.477966 3.213608 4.096221 3.009705 11 C 2.816962 3.339891 3.226125 4.133333 3.567939 12 H 3.545028 4.118191 4.074284 5.056837 4.241058 13 H 2.781690 2.944422 3.430091 4.175294 4.042824 14 C 2.694750 3.213906 1.966222 2.461588 2.420250 15 H 3.542748 4.096457 2.461552 2.703098 2.634498 16 H 2.863170 3.010232 2.420382 2.634705 3.187120 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071586 1.815227 0.000000 9 C 2.817053 3.545209 2.781725 0.000000 10 H 3.339843 4.118255 2.944306 1.075874 0.000000 11 C 2.303417 2.656321 2.506479 1.342388 2.089194 12 H 2.656176 2.765430 2.604291 2.111126 2.429009 13 H 2.506547 2.604513 3.088220 2.109316 3.050194 14 C 3.226390 4.074564 3.430341 1.437589 2.154816 15 H 4.133529 5.057060 4.175481 2.150256 2.446674 16 H 3.568299 4.241433 4.043128 2.143076 3.060995 11 12 13 14 15 11 C 0.000000 12 H 1.074050 0.000000 13 H 1.071587 1.815229 0.000000 14 C 2.424921 3.405510 2.704467 0.000000 15 H 3.362886 4.254120 3.741802 1.078144 0.000000 16 H 2.703953 3.767629 2.550653 1.077796 1.791586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661417 3.7620050 2.3647647 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7889981335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000099 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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.630392905 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002504154 0.005453674 -0.001461807 2 1 0.000362256 0.000129504 0.000122831 3 6 -0.040603499 -0.004038592 -0.006649310 4 1 -0.001072582 0.000273305 0.000133998 5 1 -0.000166906 -0.000185053 -0.000464721 6 6 0.022087310 -0.001450987 0.003212667 7 1 0.000968053 0.000028879 0.000179936 8 1 -0.001176108 -0.000211292 -0.000796091 9 6 0.002500582 0.005457490 0.001455561 10 1 -0.000365821 0.000130981 -0.000124357 11 6 -0.022095211 -0.001409647 -0.003212200 12 1 -0.000967720 0.000030614 -0.000178805 13 1 0.001174481 -0.000211131 0.000795407 14 6 0.040614430 -0.004086538 0.006657375 15 1 0.001072743 0.000272311 -0.000135575 16 1 0.000172147 -0.000183520 0.000465090 ------------------------------------------------------------------- Cartesian Forces: Max 0.040614430 RMS 0.009689166 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 = 0.000013142 at pt 32 Maximum DWI gradient std dev = 0.013457138 at pt 38 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 = 0.31864 NET REACTION COORDINATE UP TO THIS POINT = 1.23938 # 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 1.433814 0.024259 -0.309369 2 1 0 1.814579 0.006541 -1.315415 3 6 0 0.925051 -1.223530 0.229108 4 1 0 1.323580 -2.123856 -0.213117 5 1 0 0.905572 -1.284272 1.306520 6 6 0 1.140256 1.197066 0.257682 7 1 0 1.376240 2.129037 -0.221137 8 1 0 0.840868 1.265767 1.284285 9 6 0 -1.433738 0.026286 0.309412 10 1 0 -1.814367 0.009183 1.315519 11 6 0 -1.138459 1.198604 -0.257745 12 1 0 -1.372997 2.130972 0.221011 13 1 0 -0.839053 1.266759 -1.284380 14 6 0 -0.926931 -1.222272 -0.229091 15 1 0 -1.326677 -2.121997 0.213259 16 1 0 -0.907672 -1.283108 -1.306500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075836 0.000000 3 C 1.451129 2.165614 0.000000 4 H 2.153095 2.448414 1.079340 0.000000 5 H 2.145319 3.060561 1.079299 1.785757 0.000000 6 C 1.335365 2.084873 2.430312 3.359134 2.704103 7 H 2.107413 2.427875 3.412624 4.253227 3.769077 8 H 2.105389 3.048311 2.705012 3.736947 2.550957 9 C 2.933556 3.632081 2.670651 3.535386 2.860797 10 H 3.631965 4.482305 3.194414 4.090635 3.011839 11 C 2.828134 3.355609 3.218981 4.135502 3.576264 12 H 3.549328 4.127281 4.066174 5.056041 4.246657 13 H 2.767739 2.937835 3.406501 4.161834 4.032895 14 C 2.670843 3.194676 1.907822 2.424440 2.391655 15 H 3.535516 4.090844 2.424412 2.684337 2.622964 16 H 2.861125 3.012296 2.391760 2.623134 3.180524 6 7 8 9 10 6 C 0.000000 7 H 1.074024 0.000000 8 H 1.071572 1.816082 0.000000 9 C 2.828223 3.549510 2.767765 0.000000 10 H 3.355574 4.127355 2.937729 1.075835 0.000000 11 C 2.336282 2.681559 2.510001 1.335360 2.084881 12 H 2.681411 2.784565 2.603906 2.107417 2.427909 13 H 2.510075 2.604137 3.069230 2.105373 3.048312 14 C 3.219225 4.066440 3.406723 1.451116 2.165605 15 H 4.135687 5.056259 4.162006 2.153097 2.448416 16 H 3.576582 4.246999 4.033153 2.145327 3.060571 11 12 13 14 15 11 C 0.000000 12 H 1.074023 0.000000 13 H 1.071573 1.816084 0.000000 14 C 2.430269 3.412596 2.704928 0.000000 15 H 3.359116 4.253228 3.736893 1.079340 0.000000 16 H 2.704079 3.769052 2.550886 1.079297 1.785768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5644932 3.7791201 2.3697812 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0015361403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000019 0.000000 Rot= 1.000000 0.000000 0.000117 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=4724338. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.636864917 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002760652 0.003996063 -0.001919933 2 1 0.000482720 0.000030278 0.000161247 3 6 -0.042286213 -0.003618604 -0.007261988 4 1 -0.001416082 0.000362054 0.000109575 5 1 -0.000581008 -0.000152427 -0.000769516 6 6 0.024462971 -0.000475208 0.004313274 7 1 0.001683874 0.000026273 0.000376293 8 1 -0.000889708 -0.000168306 -0.000997820 9 6 0.002754960 0.003998582 0.001914124 10 1 -0.000485714 0.000031801 -0.000162508 11 6 -0.024469217 -0.000430959 -0.004312645 12 1 -0.001683564 0.000029154 -0.000375452 13 1 0.000888788 -0.000168172 0.000997424 14 6 0.042296851 -0.003669316 0.007269160 15 1 0.001416750 0.000360626 -0.000110828 16 1 0.000585244 -0.000151838 0.000769594 ------------------------------------------------------------------- Cartesian Forces: Max 0.042296851 RMS 0.010221413 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 = 0.000030308 at pt 47 Maximum DWI gradient std dev = 0.022977228 at pt 38 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 = 0.31866 NET REACTION COORDINATE UP TO THIS POINT = 1.55804 # 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 1.431838 0.026824 -0.310625 2 1 0 1.818984 0.006176 -1.314140 3 6 0 0.896666 -1.225691 0.223968 4 1 0 1.311386 -2.122291 -0.213032 5 1 0 0.899505 -1.285421 1.302523 6 6 0 1.157097 1.196708 0.260359 7 1 0 1.392333 2.129297 -0.217518 8 1 0 0.833750 1.264897 1.279341 9 6 0 -1.431766 0.028852 0.310664 10 1 0 -1.818796 0.008831 1.314235 11 6 0 -1.155304 1.198276 -0.260421 12 1 0 -1.389087 2.131258 0.217398 13 1 0 -0.831941 1.265889 -1.279438 14 6 0 -0.898538 -1.224467 -0.223947 15 1 0 -1.314480 -2.120446 0.213166 16 1 0 -0.901573 -1.284254 -1.302497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075802 0.000000 3 C 1.463213 2.175762 0.000000 4 H 2.154699 2.449585 1.080210 0.000000 5 H 2.146535 3.059508 1.080212 1.779580 0.000000 6 C 1.330464 2.081948 2.436630 3.356138 2.704334 7 H 2.104904 2.427396 3.420020 4.252361 3.770106 8 H 2.102030 3.046508 2.705697 3.732071 2.551271 9 C 2.930227 3.634264 2.646316 3.525132 2.854106 10 H 3.634160 4.487963 3.175919 4.083169 3.010711 11 C 2.840445 3.373102 3.212605 4.136784 3.582428 12 H 3.558802 4.141655 4.061258 5.056729 4.253098 13 H 2.756552 2.935215 3.384713 4.148595 4.021643 14 C 2.646487 3.176150 1.850240 2.385366 2.359403 15 H 3.525250 4.083354 2.385345 2.660229 2.604936 16 H 2.854390 3.011109 2.359489 2.605077 3.167020 6 7 8 9 10 6 C 0.000000 7 H 1.073976 0.000000 8 H 1.071227 1.816532 0.000000 9 C 2.840533 3.558985 2.756575 0.000000 10 H 3.373077 4.141738 2.935118 1.075802 0.000000 11 C 2.370320 2.712765 2.516276 1.330460 2.081957 12 H 2.712616 2.815218 2.611381 2.104907 2.427427 13 H 2.516353 2.611617 3.053175 2.102016 3.046509 14 C 3.212830 4.061510 3.384912 1.463198 2.175754 15 H 4.136959 5.056939 4.148755 2.154702 2.449594 16 H 3.582711 4.253412 4.021867 2.146542 3.059519 11 12 13 14 15 11 C 0.000000 12 H 1.073974 0.000000 13 H 1.071228 1.816534 0.000000 14 C 2.436585 3.419988 2.705618 0.000000 15 H 3.356120 4.252361 3.732020 1.080210 0.000000 16 H 2.704305 3.770077 2.551198 1.080210 1.779591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5627893 3.7932991 2.3735339 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2093866434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000023 0.000000 Rot= 1.000000 0.000000 0.000146 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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.643522727 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-02 8.67D-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= 2.94D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 7.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-12 3.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003089565 0.002898678 -0.001979373 2 1 0.000573234 -0.000121471 0.000200554 3 6 -0.041191021 -0.002694029 -0.007552315 4 1 -0.001601878 0.000271253 0.000020342 5 1 -0.000904647 -0.000110345 -0.000698000 6 6 0.025380688 -0.000237781 0.004568718 7 1 0.002328714 0.000038757 0.000538001 8 1 -0.000613979 -0.000045198 -0.000871859 9 6 0.003082897 0.002900036 0.001973985 10 1 -0.000575911 -0.000119949 -0.000201601 11 6 -0.025386215 -0.000192796 -0.004568137 12 1 -0.002328529 0.000042700 -0.000537343 13 1 0.000613582 -0.000045004 0.000871765 14 6 0.041201984 -0.002743809 0.007558342 15 1 0.001602557 0.000269429 -0.000021310 16 1 0.000908090 -0.000110472 0.000698231 ------------------------------------------------------------------- Cartesian Forces: Max 0.041201984 RMS 0.010124027 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= -0.0046992410 Current lowest Hessian eigenvalue = 0.0003694458 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000030645 at pt 33 Maximum DWI gradient std dev = 0.009765293 at pt 33 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 = 0.31869 NET REACTION COORDINATE UP TO THIS POINT = 1.87674 # 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 1.429591 0.028511 -0.311937 2 1 0 1.824008 0.004542 -1.312509 3 6 0 0.869160 -1.227174 0.218758 4 1 0 1.297825 -2.120675 -0.213284 5 1 0 0.891073 -1.286077 1.298004 6 6 0 1.174741 1.196550 0.263346 7 1 0 1.413920 2.129247 -0.212524 8 1 0 0.829345 1.265078 1.274645 9 6 0 -1.429523 0.030540 0.311972 10 1 0 -1.823841 0.007209 1.312597 11 6 0 -1.172952 1.198149 -0.263408 12 1 0 -1.410675 2.131244 0.212409 13 1 0 -0.827538 1.266071 -1.274742 14 6 0 -0.871025 -1.225984 -0.218734 15 1 0 -1.300914 -2.118846 0.213411 16 1 0 -0.893115 -1.284913 -1.297974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.473929 2.184865 0.000000 4 H 2.155481 2.449839 1.081091 0.000000 5 H 2.147104 3.057915 1.081074 1.773695 0.000000 6 C 1.326731 2.079844 2.443318 3.353551 2.704518 7 H 2.103145 2.427449 3.427584 4.251507 3.770875 8 H 2.099199 3.044942 2.706992 3.727832 2.552008 9 C 2.926398 3.636630 2.621923 3.513126 2.844452 10 H 3.636535 4.494217 3.157917 4.074433 3.007251 11 C 2.853706 3.392208 3.207008 4.137855 3.587420 12 H 3.572609 4.160698 4.059146 5.059250 4.260827 13 H 2.748305 2.936593 3.365353 4.136897 4.010749 14 C 2.622075 3.158122 1.794337 2.346148 2.325746 15 H 3.513231 4.074597 2.346131 2.633537 2.583535 16 H 2.844700 3.007600 2.325817 2.583655 3.149989 6 7 8 9 10 6 C 0.000000 7 H 1.074050 0.000000 8 H 1.070850 1.816642 0.000000 9 C 2.853793 3.572792 2.748329 0.000000 10 H 3.392189 4.160785 2.936506 1.075770 0.000000 11 C 2.406062 2.749807 2.525723 1.326726 2.079853 12 H 2.749659 2.856381 2.626077 2.103147 2.427477 13 H 2.525801 2.626312 3.040500 2.099187 3.044943 14 C 3.207215 4.059382 3.365535 1.473914 2.184857 15 H 4.138020 5.059451 4.137048 2.155485 2.449852 16 H 3.587674 4.261115 4.010947 2.147109 3.057926 11 12 13 14 15 11 C 0.000000 12 H 1.074049 0.000000 13 H 1.070851 1.816643 0.000000 14 C 2.443272 3.427548 2.706914 0.000000 15 H 3.353534 4.251508 3.727781 1.081091 0.000000 16 H 2.704484 3.770843 2.551933 1.081073 1.773705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5622412 3.8033223 2.3759789 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4137282728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000021 0.000000 Rot= 1.000000 0.000000 0.000166 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=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.649989592 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003292744 0.001839411 -0.001937388 2 1 0.000631546 -0.000257791 0.000224202 3 6 -0.037594358 -0.001708618 -0.007170123 4 1 -0.001720045 0.000219835 -0.000034300 5 1 -0.001137575 -0.000050916 -0.000628581 6 6 0.025252633 -0.000058016 0.004456975 7 1 0.002872276 -0.000048735 0.000675197 8 1 -0.000356626 0.000063353 -0.000647529 9 6 0.003285715 0.001839857 0.001932490 10 1 -0.000634114 -0.000256254 -0.000225037 11 6 -0.025257575 -0.000013822 -0.004456351 12 1 -0.002872372 -0.000043963 -0.000674682 13 1 0.000356584 0.000063734 0.000647487 14 6 0.037605363 -0.001754324 0.007175171 15 1 0.001720725 0.000217793 0.000033527 16 1 0.001140566 -0.000051543 0.000628944 ------------------------------------------------------------------- Cartesian Forces: Max 0.037605363 RMS 0.009483112 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 = 0.000008585 at pt 31 Maximum DWI gradient std dev = 0.007195423 at pt 59 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 = 0.31867 NET REACTION COORDINATE UP TO THIS POINT = 2.19540 # 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 1.427169 0.029639 -0.313299 2 1 0 1.829781 0.001849 -1.310541 3 6 0 0.842790 -1.228122 0.213670 4 1 0 1.282921 -2.119261 -0.213803 5 1 0 0.880873 -1.286278 1.293424 6 6 0 1.193312 1.196467 0.266486 7 1 0 1.440932 2.128619 -0.206347 8 1 0 0.826917 1.266003 1.270378 9 6 0 -1.427106 0.031668 0.313330 10 1 0 -1.829637 0.004530 1.310623 11 6 0 -1.191526 1.198099 -0.266547 12 1 0 -1.437688 2.130661 0.206236 13 1 0 -0.825109 1.267000 -1.270476 14 6 0 -0.844646 -1.226964 -0.213643 15 1 0 -1.286004 -2.117450 0.213924 16 1 0 -0.882890 -1.285121 -1.293390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.483630 2.193217 0.000000 4 H 2.156033 2.449693 1.081932 0.000000 5 H 2.147472 3.056196 1.081989 1.768400 0.000000 6 C 1.323755 2.078274 2.450365 3.351531 2.704855 7 H 2.101748 2.427674 3.435390 4.250824 3.771538 8 H 2.096886 3.043841 2.708791 3.724345 2.552955 9 C 2.922251 3.639390 2.597966 3.499801 2.832725 10 H 3.639304 4.501316 3.140796 4.064772 3.002223 11 C 2.867935 3.413098 3.202437 4.138907 3.591723 12 H 3.590489 4.184353 4.059810 5.063594 4.270032 13 H 2.742263 2.941200 3.348166 4.126392 4.000398 14 C 2.598100 3.140975 1.740700 2.307105 2.291764 15 H 3.499895 4.064916 2.307091 2.604291 2.559594 16 H 2.832939 3.002527 2.291822 2.559694 3.130889 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.070925 1.817096 0.000000 9 C 2.868020 3.590670 2.742288 0.000000 10 H 3.413086 4.184444 2.941124 1.075807 0.000000 11 C 2.443682 2.792728 2.537886 1.323751 2.078282 12 H 2.792581 2.908037 2.647351 2.101751 2.427700 13 H 2.537962 2.647583 3.030698 2.096876 3.043843 14 C 3.202626 4.060032 3.348332 1.483615 2.193210 15 H 4.139060 5.063784 4.126534 2.156037 2.449710 16 H 3.591950 4.270296 4.000573 2.147476 3.056208 11 12 13 14 15 11 C 0.000000 12 H 1.074147 0.000000 13 H 1.070926 1.817097 0.000000 14 C 2.450318 3.435352 2.708715 0.000000 15 H 3.351514 4.250825 3.724295 1.081932 0.000000 16 H 2.704819 3.771505 2.552878 1.081988 1.768409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5626934 3.8083059 2.3768351 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6024953765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000047 0.000000 Rot= 1.000000 0.000000 0.000189 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=4724311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655961517 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003285275 0.000638348 -0.001869927 2 1 0.000642494 -0.000386727 0.000273797 3 6 -0.031745304 -0.000597358 -0.006131259 4 1 -0.001670724 0.000221825 -0.000037906 5 1 -0.001238591 0.000020115 -0.000639910 6 6 0.024278940 0.000083490 0.004488268 7 1 0.003285637 -0.000169227 0.000794022 8 1 0.000023419 0.000185424 -0.000684083 9 6 0.003277884 0.000638066 0.001865598 10 1 -0.000644897 -0.000385303 -0.000274576 11 6 -0.024283335 0.000125792 -0.004487797 12 1 -0.003286132 -0.000163832 -0.000793620 13 1 -0.000023127 0.000186224 0.000684166 14 6 0.031756424 -0.000635853 0.006135989 15 1 0.001671432 0.000219839 0.000037209 16 1 0.001241156 0.000019175 0.000640030 ------------------------------------------------------------------- Cartesian Forces: Max 0.031756424 RMS 0.008386243 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 = 0.000020482 at pt 35 Maximum DWI gradient std dev = 0.014029794 at pt 59 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 = 0.31862 NET REACTION COORDINATE UP TO THIS POINT = 2.51403 # 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 1.424527 0.029938 -0.314737 2 1 0 1.836507 -0.002451 -1.308050 3 6 0 0.818581 -1.228238 0.208980 4 1 0 1.267086 -2.117809 -0.214361 5 1 0 0.868799 -1.285700 1.288738 6 6 0 1.213474 1.196418 0.269941 7 1 0 1.475943 2.126956 -0.198492 8 1 0 0.827695 1.268264 1.266231 9 6 0 -1.424470 0.031967 0.314765 10 1 0 -1.836387 0.000245 1.308126 11 6 0 -1.211693 1.198084 -0.270001 12 1 0 -1.472705 2.129055 0.198384 13 1 0 -0.825883 1.269270 -1.266328 14 6 0 -0.820427 -1.227109 -0.208949 15 1 0 -1.270164 -2.116017 0.214477 16 1 0 -0.870791 -1.284552 -1.288700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.491461 2.200025 0.000000 4 H 2.155848 2.448497 1.082456 0.000000 5 H 2.147294 3.053931 1.082452 1.763617 0.000000 6 C 1.321766 2.077381 2.457358 3.349853 2.705117 7 H 2.100867 2.428065 3.443179 4.249929 3.771829 8 H 2.095022 3.042916 2.711159 3.721654 2.554394 9 C 2.917714 3.642620 2.574991 3.485109 2.818501 10 H 3.642543 4.509382 3.125083 4.054092 2.995339 11 C 2.883785 3.436619 3.199761 4.140361 3.595455 12 H 3.614351 4.214682 4.064667 5.070766 4.281596 13 H 2.739674 2.950819 3.334417 4.118186 3.991012 14 C 2.575107 3.125238 1.691453 2.269601 2.258314 15 H 3.485190 4.054215 2.269589 2.573236 2.533501 16 H 2.818682 2.995600 2.258361 2.533582 3.109559 6 7 8 9 10 6 C 0.000000 7 H 1.074347 0.000000 8 H 1.070785 1.817413 0.000000 9 C 2.883869 3.614527 2.739702 0.000000 10 H 3.436613 4.214774 2.950756 1.075847 0.000000 11 C 2.484547 2.844521 2.554219 1.321762 2.077389 12 H 2.844379 2.975238 2.678264 2.100869 2.428090 13 H 2.554292 2.678489 3.024595 2.095013 3.042918 14 C 3.199933 4.064871 3.334569 1.491447 2.200019 15 H 4.140502 5.070944 4.118320 2.155853 2.448518 16 H 3.595655 4.281834 3.991165 2.147297 3.053945 11 12 13 14 15 11 C 0.000000 12 H 1.074346 0.000000 13 H 1.070786 1.817413 0.000000 14 C 2.457311 3.443141 2.711086 0.000000 15 H 3.349837 4.249932 3.721604 1.082456 0.000000 16 H 2.705078 3.771795 2.554315 1.082451 1.763625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5650867 3.8053125 2.3752772 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7586292908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000218 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=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661210929 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. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 6.35D-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= 2.33D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 5.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002862602 0.000046300 -0.001569870 2 1 0.000611155 -0.000478295 0.000304907 3 6 -0.024422698 0.000407732 -0.004648273 4 1 -0.001335590 0.000139313 -0.000022229 5 1 -0.001069984 0.000092703 -0.000403258 6 6 0.022986891 -0.000145796 0.003990497 7 1 0.003429296 -0.000373628 0.000860658 8 1 0.000300822 0.000303774 -0.000529350 9 6 0.002855980 0.000046024 0.001566100 10 1 -0.000613376 -0.000477063 -0.000305627 11 6 -0.022991293 -0.000105923 -0.003990149 12 1 -0.003430313 -0.000368085 -0.000860373 13 1 -0.000300271 0.000304887 0.000529549 14 6 0.024433705 0.000378494 0.004652355 15 1 0.001336133 0.000137719 0.000021671 16 1 0.001072145 0.000091844 0.000403393 ------------------------------------------------------------------- Cartesian Forces: Max 0.024433705 RMS 0.007043065 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 = 0.000020763 at pt 33 Maximum DWI gradient std dev = 0.008958185 at pt 67 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 = 0.31849 NET REACTION COORDINATE UP TO THIS POINT = 2.83252 # 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 1.422034 0.029726 -0.316122 2 1 0 1.843785 -0.008344 -1.305094 3 6 0 0.797710 -1.227502 0.205174 4 1 0 1.253136 -2.116141 -0.214167 5 1 0 0.857322 -1.283980 1.285007 6 6 0 1.236131 1.196062 0.273712 7 1 0 1.518130 2.123492 -0.189404 8 1 0 0.832337 1.272121 1.262427 9 6 0 -1.421983 0.031754 0.316146 10 1 0 -1.843691 -0.005634 1.305162 11 6 0 -1.234354 1.197768 -0.273772 12 1 0 -1.514903 2.125659 0.189300 13 1 0 -0.830517 1.273141 -1.262523 14 6 0 -0.799546 -1.226398 -0.205140 15 1 0 -1.256208 -2.114366 0.214277 16 1 0 -0.859289 -1.282842 -1.284966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075820 0.000000 3 C 1.497382 2.204888 0.000000 4 H 2.154916 2.445771 1.083023 0.000000 5 H 2.146704 3.051062 1.082950 1.759740 0.000000 6 C 1.320153 2.076648 2.463853 3.347985 2.704962 7 H 2.099797 2.428073 3.450197 4.247978 3.771130 8 H 2.093587 3.042168 2.714240 3.719909 2.556323 9 C 2.913452 3.646268 2.554423 3.471448 2.804474 10 H 3.646200 4.517846 3.111260 4.043877 2.988318 11 C 2.902157 3.463131 3.200095 4.144050 3.600551 12 H 3.643348 4.250644 4.073343 5.081111 4.295772 13 H 2.741486 2.965790 3.325429 4.114352 3.984668 14 C 2.554521 3.111391 1.649116 2.237237 2.229139 15 H 3.471517 4.043980 2.237228 2.545659 2.510580 16 H 2.804626 2.988539 2.229176 2.510645 3.090552 6 7 8 9 10 6 C 0.000000 7 H 1.074303 0.000000 8 H 1.070697 1.817405 0.000000 9 C 2.902238 3.643516 2.741517 0.000000 10 H 3.463130 4.250735 2.965739 1.075820 0.000000 11 C 2.530423 2.905211 2.576169 1.320150 2.076656 12 H 2.905076 3.056585 2.718394 2.099800 2.428098 13 H 2.576237 2.718607 3.023319 2.093579 3.042170 14 C 3.200248 4.073528 3.325566 1.497369 2.204884 15 H 4.144179 5.081274 4.114478 2.154922 2.445796 16 H 3.600726 4.295985 3.984802 2.146706 3.051077 11 12 13 14 15 11 C 0.000000 12 H 1.074302 0.000000 13 H 1.070698 1.817405 0.000000 14 C 2.463807 3.450160 2.714169 0.000000 15 H 3.347970 4.247983 3.719860 1.083023 0.000000 16 H 2.704923 3.771096 2.556243 1.082950 1.759746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5701997 3.7900721 2.3700606 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8353515768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000085 0.000000 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665606282 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001950026 -0.000365921 -0.001233754 2 1 0.000562836 -0.000505034 0.000259054 3 6 -0.016320072 0.001006892 -0.002778912 4 1 -0.000987076 0.000139404 0.000052868 5 1 -0.000851902 0.000176665 -0.000266476 6 6 0.021176882 -0.000379280 0.003439972 7 1 0.003439928 -0.000434996 0.000782873 8 1 0.000549682 0.000350153 -0.000352931 9 6 0.001944657 -0.000365476 0.001230543 10 1 -0.000564883 -0.000503964 -0.000259669 11 6 -0.021181346 -0.000342723 -0.003439647 12 1 -0.003441206 -0.000429526 -0.000782692 13 1 -0.000549007 0.000351598 0.000353122 14 6 0.016330158 0.000987959 0.002782285 15 1 0.000987582 0.000138266 -0.000053277 16 1 0.000853791 0.000175982 0.000266643 ------------------------------------------------------------------- Cartesian Forces: Max 0.021181346 RMS 0.005615643 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 = 0.000004846 at pt 31 Maximum DWI gradient std dev = 0.010325731 at pt 60 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 = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 3.15065 # 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 1.420420 0.029059 -0.317438 2 1 0 1.851946 -0.015492 -1.301990 3 6 0 0.781498 -1.226079 0.202705 4 1 0 1.241639 -2.114528 -0.212793 5 1 0 0.846993 -1.280845 1.282585 6 6 0 1.261282 1.195488 0.277585 7 1 0 1.567908 2.118456 -0.179612 8 1 0 0.841280 1.277163 1.259261 9 6 0 -1.420375 0.031089 0.317458 10 1 0 -1.851880 -0.012767 1.302050 11 6 0 -1.259511 1.197237 -0.277645 12 1 0 -1.564699 2.120702 0.179510 13 1 0 -0.839450 1.278205 -1.259354 14 6 0 -0.783322 -1.224993 -0.202666 15 1 0 -1.244704 -2.112766 0.212899 16 1 0 -0.848935 -1.279714 -1.282541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.501380 2.208050 0.000000 4 H 2.153574 2.442289 1.083379 0.000000 5 H 2.145866 3.048127 1.083250 1.756966 0.000000 6 C 1.319065 2.076153 2.469775 3.346201 2.704420 7 H 2.099125 2.427785 3.456952 4.245669 3.770011 8 H 2.092641 3.041776 2.717739 3.718978 2.558120 9 C 2.910878 3.651419 2.538087 3.459936 2.791702 10 H 3.651361 4.527621 3.100865 4.035097 2.981999 11 C 2.923739 3.493015 3.204514 4.150632 3.607294 12 H 3.678704 4.293207 4.087312 5.095744 4.313184 13 H 2.748560 2.986483 3.322127 4.115441 3.981744 14 C 2.538168 3.100974 1.616474 2.211750 2.206132 15 H 3.459994 4.035181 2.211744 2.522522 2.492292 16 H 2.791825 2.982179 2.206160 2.492343 3.075068 6 7 8 9 10 6 C 0.000000 7 H 1.074671 0.000000 8 H 1.070869 1.818273 0.000000 9 C 2.923816 3.678860 2.748594 0.000000 10 H 3.493019 4.293295 2.986446 1.075891 0.000000 11 C 2.581216 2.975323 2.604186 1.319063 2.076161 12 H 2.975199 3.153125 2.768782 2.099128 2.427809 13 H 2.604246 2.768978 3.027916 2.092632 3.041778 14 C 3.204649 4.087476 3.322250 1.501369 2.208049 15 H 4.150747 5.095889 4.115558 2.153581 2.442317 16 H 3.607442 4.313368 3.981859 2.145868 3.048142 11 12 13 14 15 11 C 0.000000 12 H 1.074670 0.000000 13 H 1.070869 1.818273 0.000000 14 C 2.469732 3.456918 2.717672 0.000000 15 H 3.346188 4.245676 3.718931 1.083379 0.000000 16 H 2.704382 3.769979 2.558042 1.083249 1.756971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5771496 3.7595713 2.3598215 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7651495623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000096 0.000000 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669187471 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617711 -0.000436849 -0.000872401 2 1 0.000465695 -0.000502133 0.000256190 3 6 -0.009065516 0.001418737 -0.001071154 4 1 -0.000555638 0.000116815 0.000141169 5 1 -0.000573756 0.000237279 -0.000111120 6 6 0.019188705 -0.000503690 0.002760853 7 1 0.003100001 -0.000743229 0.000798719 8 1 0.000824737 0.000397277 -0.000321711 9 6 0.000613901 -0.000435017 0.000869844 10 1 -0.000467430 -0.000501346 -0.000256839 11 6 -0.019192971 -0.000470639 -0.002760673 12 1 -0.003101880 -0.000738501 -0.000798683 13 1 -0.000823986 0.000399123 0.000322042 14 6 0.009074501 0.001409059 0.001074009 15 1 0.000556063 0.000116271 -0.000141453 16 1 0.000575284 0.000236845 0.000111208 ------------------------------------------------------------------- Cartesian Forces: Max 0.019192971 RMS 0.004453048 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 = 0.000008145 at pt 34 Maximum DWI gradient std dev = 0.024106387 at pt 59 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 = 0.31781 NET REACTION COORDINATE UP TO THIS POINT = 3.46846 # 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 1.420604 0.028048 -0.318523 2 1 0 1.860476 -0.023749 -1.299013 3 6 0 0.771688 -1.223907 0.202075 4 1 0 1.234598 -2.112945 -0.209488 5 1 0 0.839040 -1.275969 1.282049 6 6 0 1.288726 1.194532 0.281376 7 1 0 1.622955 2.111125 -0.169735 8 1 0 0.856124 1.283526 1.256929 9 6 0 -1.420564 0.030082 0.318540 10 1 0 -1.860441 -0.021010 1.299064 11 6 0 -1.286961 1.196329 -0.281435 12 1 0 -1.619772 2.113457 0.169635 13 1 0 -0.854281 1.284601 -1.257020 14 6 0 -0.773500 -1.222831 -0.202033 15 1 0 -1.237657 -2.111190 0.209590 16 1 0 -0.840955 -1.274844 -1.282002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.503165 2.208869 0.000000 4 H 2.151822 2.437935 1.083540 0.000000 5 H 2.144880 3.045204 1.083323 1.755471 0.000000 6 C 1.318316 2.075750 2.474362 3.344142 2.703135 7 H 2.098164 2.426803 3.461984 4.242071 3.767573 8 H 2.092108 3.041469 2.721593 3.718822 2.559675 9 C 2.911716 3.658497 2.528245 3.452718 2.782073 10 H 3.658449 4.538198 3.094907 4.028795 2.976979 11 C 2.949095 3.525680 3.213932 4.161097 3.616161 12 H 3.719021 4.340128 4.105866 5.114063 4.332601 13 H 2.763115 3.013877 3.326462 4.123598 3.983808 14 C 2.528312 3.094995 1.597158 2.196546 2.192170 15 H 3.452766 4.028861 2.196542 2.507523 2.482022 16 H 2.782170 2.977123 2.192191 2.482060 3.065411 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.070873 1.818879 0.000000 9 C 2.949166 3.719161 2.763151 0.000000 10 H 3.525689 4.340209 3.013853 1.075886 0.000000 11 C 2.636460 3.052367 2.639504 1.318314 2.075758 12 H 3.052257 3.260439 2.828614 2.098168 2.426826 13 H 2.639556 2.828786 3.040630 2.092100 3.041471 14 C 3.214048 4.106008 3.326571 1.503156 2.208871 15 H 4.161197 5.114189 4.123704 2.151830 2.437964 16 H 3.616284 4.332756 3.983906 2.144881 3.045219 11 12 13 14 15 11 C 0.000000 12 H 1.074873 0.000000 13 H 1.070873 1.818880 0.000000 14 C 2.474324 3.461955 2.721532 0.000000 15 H 3.344131 4.242081 3.718779 1.083539 0.000000 16 H 2.703100 3.767545 2.559602 1.083323 1.755475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5866047 3.7111914 2.3436140 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5018134652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000206 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=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672152388 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 2.43D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872847 -0.000318694 -0.000469699 2 1 0.000388265 -0.000429076 0.000188927 3 6 -0.004918537 0.001496920 -0.000048973 4 1 -0.000213144 0.000072756 0.000211869 5 1 -0.000318086 0.000269474 0.000042830 6 6 0.017229520 -0.000582278 0.001936097 7 1 0.002556804 -0.000894466 0.000698891 8 1 0.000931416 0.000368138 -0.000150345 9 6 -0.000875150 -0.000315069 0.000467640 10 1 -0.000389639 -0.000428505 -0.000189517 11 6 -0.017233543 -0.000552724 -0.001935874 12 1 -0.002558909 -0.000890896 -0.000699025 13 1 -0.000930718 0.000370128 0.000150729 14 6 0.004926144 0.001492379 0.000051148 15 1 0.000213436 0.000072654 -0.000212004 16 1 0.000319293 0.000269259 -0.000042693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017233543 RMS 0.003753012 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 = 0.000004139 at pt 65 Maximum DWI gradient std dev = 0.022088182 at pt 65 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 = 0.31791 NET REACTION COORDINATE UP TO THIS POINT = 3.78637 # 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 1.423069 0.027010 -0.319211 2 1 0 1.868319 -0.031857 -1.296837 3 6 0 0.765413 -1.221294 0.202643 4 1 0 1.231001 -2.111321 -0.204380 5 1 0 0.833246 -1.269898 1.282930 6 6 0 1.317197 1.193167 0.284816 7 1 0 1.675779 2.102302 -0.161408 8 1 0 0.875732 1.289887 1.255838 9 6 0 -1.423033 0.029052 0.319224 10 1 0 -1.868311 -0.029106 1.296880 11 6 0 -1.315440 1.195012 -0.284875 12 1 0 -1.672628 2.104715 0.161307 13 1 0 -0.873876 1.291003 -1.255925 14 6 0 -0.767212 -1.220223 -0.202598 15 1 0 -1.234054 -2.109567 0.204481 16 1 0 -0.835137 -1.268777 -1.282881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.504363 2.208982 0.000000 4 H 2.150009 2.433887 1.083784 0.000000 5 H 2.143996 3.042913 1.083505 1.754506 0.000000 6 C 1.317566 2.075102 2.478073 3.341614 2.701320 7 H 2.096568 2.425058 3.465197 4.237250 3.764001 8 H 2.091702 3.041116 2.725330 3.718423 2.560281 9 C 2.916830 3.667201 2.523143 3.449529 2.776111 10 H 3.667162 4.548601 3.091143 4.024318 2.972905 11 C 2.977388 3.558876 3.225858 4.174048 3.626381 12 H 3.759134 4.385137 4.124086 5.132226 4.350339 13 H 2.784073 3.044875 3.335615 4.136673 3.989769 14 C 2.523197 3.091213 1.585295 2.187902 2.184199 15 H 3.449568 4.024370 2.187899 2.498733 2.478271 16 H 2.776188 2.973019 2.184215 2.478300 3.060537 6 7 8 9 10 6 C 0.000000 7 H 1.074347 0.000000 8 H 1.071042 1.818977 0.000000 9 C 2.977450 3.759257 2.784111 0.000000 10 H 3.558888 4.385211 3.044864 1.075855 0.000000 11 C 2.693572 3.128228 2.680305 1.317564 2.075109 12 H 3.128135 3.363924 2.890688 2.096572 2.425079 13 H 2.680346 2.890833 3.061059 2.091695 3.041118 14 C 3.225956 4.124206 3.335709 1.504356 2.208984 15 H 4.174134 5.132333 4.136767 2.150016 2.433914 16 H 3.626484 4.350469 3.989854 2.143996 3.042925 11 12 13 14 15 11 C 0.000000 12 H 1.074347 0.000000 13 H 1.071042 1.818977 0.000000 14 C 2.478040 3.465172 2.725276 0.000000 15 H 3.341607 4.237261 3.718385 1.083784 0.000000 16 H 2.701289 3.763976 2.560215 1.083504 1.754510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5981692 3.6522556 2.3237803 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1158396833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000115 0.000000 Rot= 1.000000 0.000000 0.000151 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=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674678054 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001874182 -0.000482525 -0.000263298 2 1 0.000340443 -0.000370295 0.000099017 3 6 -0.002381474 0.001463646 0.000596682 4 1 -0.000125235 0.000067848 0.000262782 5 1 -0.000243723 0.000292949 0.000056376 6 6 0.015039696 -0.000713246 0.001562730 7 1 0.002265323 -0.000564886 0.000417637 8 1 0.000983237 0.000289458 -0.000061539 9 6 -0.001875743 -0.000477896 0.000261591 10 1 -0.000341621 -0.000369797 -0.000099461 11 6 -0.015043501 -0.000687794 -0.001562522 12 1 -0.002266945 -0.000561636 -0.000417713 13 1 -0.000982653 0.000291474 0.000061814 14 6 0.002387764 0.001462098 -0.000595010 15 1 0.000125484 0.000067858 -0.000262815 16 1 0.000244765 0.000292744 -0.000056272 ------------------------------------------------------------------- Cartesian Forces: Max 0.015043501 RMS 0.003216891 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 = 0.000000409 at pt 74 Maximum DWI gradient std dev = 0.013465357 at pt 39 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 = 0.31837 NET REACTION COORDINATE UP TO THIS POINT = 4.10474 # 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 1.427510 0.025689 -0.319675 2 1 0 1.876310 -0.040097 -1.295295 3 6 0 0.761621 -1.218366 0.204169 4 1 0 1.228753 -2.110142 -0.197649 5 1 0 0.828098 -1.262682 1.284818 6 6 0 1.345913 1.191737 0.287709 7 1 0 1.727326 2.093606 -0.154758 8 1 0 0.898421 1.295929 1.255473 9 6 0 -1.427477 0.027740 0.319685 10 1 0 -1.876328 -0.037334 1.295329 11 6 0 -1.344163 1.193630 -0.287768 12 1 0 -1.724206 2.096097 0.154658 13 1 0 -0.896552 1.297090 -1.255555 14 6 0 -0.763408 -1.217297 -0.204120 15 1 0 -1.231802 -2.108387 0.197750 16 1 0 -0.829966 -1.261567 -1.284766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075911 0.000000 3 C 1.505155 2.208901 0.000000 4 H 2.148526 2.430893 1.083944 0.000000 5 H 2.143266 3.041455 1.083599 1.753973 0.000000 6 C 1.317286 2.074763 2.481325 3.339417 2.699358 7 H 2.096037 2.423987 3.468512 4.233428 3.761072 8 H 2.091539 3.040995 2.728668 3.717795 2.559745 9 C 2.925703 3.678012 2.521561 3.448729 2.772055 10 H 3.677983 4.560005 3.089376 4.020827 2.969093 11 C 3.007869 3.592860 3.239452 4.188428 3.636648 12 H 3.800644 4.430509 4.143362 5.151363 4.367255 13 H 2.809555 3.078704 3.347813 4.152748 3.997543 14 C 2.521605 3.089430 1.578739 2.183099 2.179883 15 H 3.448760 4.020867 2.183097 2.492123 2.477927 16 H 2.772116 2.969180 2.179895 2.477949 3.058095 6 7 8 9 10 6 C 0.000000 7 H 1.074533 0.000000 8 H 1.071294 1.819924 0.000000 9 C 3.007924 3.800747 2.809592 0.000000 10 H 3.592875 4.430574 3.078703 1.075911 0.000000 11 C 2.750943 3.203388 2.724196 1.317285 2.074769 12 H 3.203311 3.465374 2.954698 2.096040 2.424005 13 H 2.724227 2.954814 3.086615 2.091534 3.040997 14 C 3.239534 4.143461 3.347894 1.505149 2.208903 15 H 4.188500 5.151451 4.152830 2.148533 2.430917 16 H 3.636733 4.367361 3.997615 2.143267 3.041466 11 12 13 14 15 11 C 0.000000 12 H 1.074533 0.000000 13 H 1.071294 1.819924 0.000000 14 C 2.481298 3.468492 2.728623 0.000000 15 H 3.339411 4.233439 3.717763 1.083944 0.000000 16 H 2.699332 3.761052 2.559690 1.083598 1.753976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6103903 3.5870040 2.3012772 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6252883292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000099 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676874475 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002492045 -0.000334869 -0.000034502 2 1 0.000279267 -0.000331083 0.000076861 3 6 -0.001346502 0.001467342 0.000869984 4 1 -0.000075865 0.000061536 0.000288940 5 1 -0.000204600 0.000291670 0.000070650 6 6 0.013225231 -0.000745375 0.000984642 7 1 0.001800660 -0.000673996 0.000373682 8 1 0.001006367 0.000248998 -0.000038849 9 6 -0.002492923 -0.000329572 0.000033151 10 1 -0.000280209 -0.000330720 -0.000077260 11 6 -0.013228694 -0.000723118 -0.000984405 12 1 -0.001802273 -0.000671715 -0.000373873 13 1 -0.001005899 0.000251012 0.000039160 14 6 0.001351855 0.001466838 -0.000868692 15 1 0.000076077 0.000061598 -0.000288924 16 1 0.000205463 0.000291454 -0.000070564 ------------------------------------------------------------------- Cartesian Forces: Max 0.013228694 RMS 0.002834654 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 = 0.000001418 at pt 70 Maximum DWI gradient std dev = 0.026708418 at pt 39 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 = 0.31862 NET REACTION COORDINATE UP TO THIS POINT = 4.42335 # 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 1.433506 0.024227 -0.319851 2 1 0 1.883844 -0.048500 -1.294307 3 6 0 0.758976 -1.214970 0.206391 4 1 0 1.227009 -2.109102 -0.189484 5 1 0 0.822864 -1.254474 1.287462 6 6 0 1.374623 1.190005 0.290040 7 1 0 1.775955 2.084277 -0.149736 8 1 0 0.924062 1.301594 1.255782 9 6 0 -1.433475 0.026290 0.319858 10 1 0 -1.883886 -0.045726 1.294333 11 6 0 -1.372880 1.191944 -0.290098 12 1 0 -1.772868 2.086840 0.149636 13 1 0 -0.922180 1.302806 -1.255859 14 6 0 -0.760752 -1.213902 -0.206340 15 1 0 -1.230053 -2.107346 0.189586 16 1 0 -0.824709 -1.253365 -1.287408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075945 0.000000 3 C 1.505832 2.208636 0.000000 4 H 2.147261 2.428610 1.084087 0.000000 5 H 2.142758 3.040655 1.083677 1.753594 0.000000 6 C 1.316994 2.074453 2.483933 3.337041 2.697177 7 H 2.095237 2.422895 3.470750 4.229345 3.757816 8 H 2.091368 3.040870 2.731588 3.716642 2.558267 9 C 2.937484 3.689949 2.521992 3.449276 2.769057 10 H 3.689928 4.571307 3.087956 4.017077 2.964391 11 C 3.039778 3.626760 3.253391 4.203148 3.646224 12 H 3.841305 4.473945 4.161179 5.169158 4.381421 13 H 2.839038 3.114687 3.362092 4.171006 4.006662 14 C 2.522026 3.087996 1.574777 2.180106 2.177368 15 H 3.449301 4.017106 2.180104 2.486132 2.479353 16 H 2.769105 2.964457 2.177377 2.479369 3.056870 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.071501 1.820383 0.000000 9 C 3.039825 3.841390 2.839073 0.000000 10 H 3.626777 4.474001 3.114696 1.075945 0.000000 11 C 2.808084 3.275839 2.770869 1.316993 2.074458 12 H 3.275779 3.561429 3.018874 2.095240 2.422910 13 H 2.770891 3.018963 3.117203 2.091364 3.040871 14 C 3.253458 4.161259 3.362160 1.505827 2.208639 15 H 4.203207 5.169229 4.171074 2.147266 2.428630 16 H 3.646294 4.381507 4.006723 2.142758 3.040663 11 12 13 14 15 11 C 0.000000 12 H 1.074335 0.000000 13 H 1.071501 1.820383 0.000000 14 C 2.483911 3.470734 2.731551 0.000000 15 H 3.337037 4.229355 3.716617 1.084087 0.000000 16 H 2.697157 3.757801 2.558223 1.083677 1.753596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6248075 3.5192050 2.2777790 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1035348640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000113 0.000000 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678799901 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-08 3.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002670369 -0.000390087 0.000087902 2 1 0.000236166 -0.000287054 0.000046729 3 6 -0.000941320 0.001456545 0.001008233 4 1 -0.000064545 0.000057113 0.000304211 5 1 -0.000187349 0.000289177 0.000074818 6 6 0.011561035 -0.000797475 0.000645894 7 1 0.001511001 -0.000535726 0.000235580 8 1 0.000941991 0.000193495 0.000004885 9 6 -0.002671058 -0.000384802 -0.000089016 10 1 -0.000236942 -0.000286758 -0.000047009 11 6 -0.011564152 -0.000778297 -0.000645648 12 1 -0.001512308 -0.000533862 -0.000235747 13 1 -0.000941620 0.000195327 -0.000004652 14 6 0.000945926 0.001456306 -0.001007261 15 1 0.000064717 0.000057151 -0.000304170 16 1 0.000188089 0.000288946 -0.000074748 ------------------------------------------------------------------- Cartesian Forces: Max 0.011564152 RMS 0.002499713 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 = 0.000001675 at pt 66 Maximum DWI gradient std dev = 0.015691788 at pt 33 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 = 0.31872 NET REACTION COORDINATE UP TO THIS POINT = 4.74207 # 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 1.440440 0.022578 -0.319769 2 1 0 1.890748 -0.056998 -1.293751 3 6 0 0.756742 -1.211122 0.209178 4 1 0 1.225255 -2.108082 -0.180001 5 1 0 0.817143 -1.245329 1.290681 6 6 0 1.403201 1.188001 0.291870 7 1 0 1.822108 2.074680 -0.146339 8 1 0 0.951787 1.306784 1.256629 9 6 0 -1.440412 0.024654 0.319773 10 1 0 -1.890814 -0.054214 1.293769 11 6 0 -1.401466 1.189988 -0.291928 12 1 0 -1.819053 2.077310 0.146239 13 1 0 -0.949894 1.308048 -1.256701 14 6 0 -0.758507 -1.210055 -0.209125 15 1 0 -1.228295 -2.106324 0.180104 16 1 0 -0.818967 -1.244227 -1.290626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.506401 2.208341 0.000000 4 H 2.146054 2.426987 1.084205 0.000000 5 H 2.142344 3.040403 1.083729 1.753226 0.000000 6 C 1.316701 2.074107 2.486069 3.334440 2.694844 7 H 2.094486 2.421842 3.472448 4.225265 3.754656 8 H 2.091171 3.040721 2.734053 3.714834 2.555889 9 C 2.950988 3.702264 2.523264 3.450234 2.766238 10 H 3.702250 4.582083 3.086151 4.012512 2.958343 11 C 3.072467 3.660232 3.267155 4.217754 3.654811 12 H 3.881158 4.515692 4.177616 5.185725 4.393087 13 H 2.871233 3.151821 3.377518 4.190525 4.016381 14 C 2.523290 3.086180 1.571928 2.177753 2.175623 15 H 3.450253 4.012533 2.177752 2.479836 2.481635 16 H 2.766275 2.958391 2.175630 2.481647 3.056142 6 7 8 9 10 6 C 0.000000 7 H 1.074109 0.000000 8 H 1.071748 1.820836 0.000000 9 C 3.072506 3.881225 2.871267 0.000000 10 H 3.660251 4.515738 3.151836 1.075988 0.000000 11 C 2.864783 3.345939 2.819480 1.316700 2.074111 12 H 3.345893 3.652898 3.082893 2.094488 2.421853 13 H 2.819493 3.082957 3.151701 2.091168 3.040722 14 C 3.267208 4.177679 3.377575 1.506398 2.208343 15 H 4.217801 5.185781 4.190581 2.146059 2.427002 16 H 3.654867 4.393155 4.016432 2.142344 3.040409 11 12 13 14 15 11 C 0.000000 12 H 1.074109 0.000000 13 H 1.071748 1.820836 0.000000 14 C 2.486052 3.472436 2.734024 0.000000 15 H 3.334438 4.225274 3.714816 1.084204 0.000000 16 H 2.694829 3.754645 2.555856 1.083728 1.753228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6413395 3.4512782 2.2541456 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5796638333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680490243 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002588921 -0.000511417 0.000100937 2 1 0.000193040 -0.000259934 0.000024154 3 6 -0.000725706 0.001417153 0.001098234 4 1 -0.000058445 0.000041383 0.000310017 5 1 -0.000182749 0.000288186 0.000091002 6 6 0.010079108 -0.000760005 0.000475752 7 1 0.001296443 -0.000381127 0.000121732 8 1 0.000860722 0.000153568 0.000011638 9 6 -0.002589663 -0.000506609 -0.000101786 10 1 -0.000193695 -0.000259685 -0.000024363 11 6 -0.010081772 -0.000743596 -0.000475596 12 1 -0.001297438 -0.000379401 -0.000121808 13 1 -0.000860426 0.000155180 -0.000011482 14 6 0.000729680 0.001416958 -0.001097504 15 1 0.000058572 0.000041401 -0.000309972 16 1 0.000183409 0.000287944 -0.000090955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010081772 RMS 0.002199063 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 = 0.000000500 at pt 75 Maximum DWI gradient std dev = 0.011637894 at pt 39 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 = 0.31875 NET REACTION COORDINATE UP TO THIS POINT = 5.06082 # 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 1.447898 0.020644 -0.319587 2 1 0 1.897190 -0.065942 -1.293527 3 6 0 0.754642 -1.206952 0.212596 4 1 0 1.223455 -2.107260 -0.168863 5 1 0 0.810611 -1.235028 1.294606 6 6 0 1.431612 1.185919 0.293216 7 1 0 1.866521 2.065279 -0.144319 8 1 0 0.980444 1.311761 1.257500 9 6 0 -1.447872 0.022734 0.319590 10 1 0 -1.897277 -0.063149 1.293539 11 6 0 -1.429884 1.187951 -0.293274 12 1 0 -1.863496 2.067973 0.144219 13 1 0 -0.978542 1.313078 -1.257569 14 6 0 -0.756396 -1.205885 -0.212541 15 1 0 -1.226492 -2.105502 0.168968 16 1 0 -0.812412 -1.233935 -1.294550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076066 0.000000 3 C 1.506922 2.208105 0.000000 4 H 2.145011 2.426061 1.084366 0.000000 5 H 2.142071 3.040699 1.083821 1.752989 0.000000 6 C 1.316684 2.074047 2.488095 3.331947 2.692472 7 H 2.094396 2.421512 3.474357 4.221874 3.751997 8 H 2.091100 3.040760 2.736188 3.712582 2.552715 9 C 2.965474 3.714761 2.524806 3.451297 2.762855 10 H 3.714753 4.592483 3.083732 4.006991 2.950586 11 C 3.105628 3.693531 3.280796 4.232506 3.662241 12 H 3.920714 4.556694 4.193383 5.201909 4.402733 13 H 2.904789 3.189485 3.393503 4.211031 4.025855 14 C 2.524826 3.083751 1.569707 2.175820 2.174363 15 H 3.451311 4.007005 2.175820 2.473131 2.484870 16 H 2.762883 2.950619 2.174368 2.484879 3.055803 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.072022 1.821543 0.000000 9 C 3.105660 3.920766 2.904821 0.000000 10 H 3.693551 4.556733 3.189507 1.076066 0.000000 11 C 2.920982 3.414408 2.868782 1.316684 2.074050 12 H 3.414375 3.741161 3.146307 2.094398 2.421521 13 H 2.868788 3.146349 3.187976 2.091097 3.040761 14 C 3.280838 4.193431 3.393549 1.506920 2.208106 15 H 4.232542 5.201951 4.211076 2.145014 2.426071 16 H 3.662286 4.402786 4.025898 2.142072 3.040703 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.072022 1.821543 0.000000 14 C 2.488083 3.474349 2.736167 0.000000 15 H 3.331947 4.221882 3.712570 1.084366 0.000000 16 H 2.692463 3.751990 2.552693 1.083821 1.752990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6589304 3.3842924 2.2305617 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0512764071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000089 0.000000 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681974447 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002418950 -0.000370947 0.000212854 2 1 0.000140395 -0.000234503 0.000031380 3 6 -0.000582428 0.001355844 0.001163575 4 1 -0.000063445 0.000061818 0.000322109 5 1 -0.000184217 0.000282720 0.000068944 6 6 0.008799167 -0.000809052 0.000181920 7 1 0.001047322 -0.000426007 0.000102791 8 1 0.000816372 0.000129651 -0.000001057 9 6 -0.002419461 -0.000366544 -0.000213496 10 1 -0.000140927 -0.000234340 -0.000031531 11 6 -0.008801578 -0.000794936 -0.000181749 12 1 -0.001048209 -0.000424748 -0.000102903 13 1 -0.000816151 0.000131127 0.000001195 14 6 0.000585823 0.001355647 -0.001163045 15 1 0.000063584 0.000061799 -0.000322074 16 1 0.000184804 0.000282471 -0.000068913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008801578 RMS 0.001936147 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 = 0.000001429 at pt 70 Maximum DWI gradient std dev = 0.023541888 at pt 39 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 = 0.31876 NET REACTION COORDINATE UP TO THIS POINT = 5.37959 # 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 1.455624 0.018562 -0.319196 2 1 0 1.902553 -0.075130 -1.293636 3 6 0 0.752609 -1.202386 0.216643 4 1 0 1.221623 -2.106382 -0.156141 5 1 0 0.803176 -1.223605 1.299152 6 6 0 1.459800 1.183567 0.294107 7 1 0 1.908975 2.055447 -0.143713 8 1 0 1.010731 1.316504 1.258689 9 6 0 -1.455601 0.020664 0.319196 10 1 0 -1.902661 -0.072330 1.293643 11 6 0 -1.458079 1.185644 -0.294164 12 1 0 -1.905977 2.058202 0.143612 13 1 0 -1.008820 1.317875 -1.258754 14 6 0 -0.754352 -1.201320 -0.216587 15 1 0 -1.224658 -2.104625 0.156248 16 1 0 -0.804954 -1.222521 -1.299094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076131 0.000000 3 C 1.507337 2.207718 0.000000 4 H 2.143998 2.425602 1.084506 0.000000 5 H 2.141895 3.041410 1.083897 1.752790 0.000000 6 C 1.316585 2.073952 2.489757 3.329147 2.689934 7 H 2.094092 2.421099 3.475703 4.218226 3.749244 8 H 2.091005 3.040781 2.738118 3.709767 2.548895 9 C 2.980399 3.726608 2.526373 3.452217 2.758730 10 H 3.726605 4.601486 3.080164 4.000049 2.940581 11 C 3.138849 3.725901 3.294048 4.247033 3.668298 12 H 3.959126 4.595833 4.207712 5.216847 4.409652 13 H 2.940147 3.227657 3.410446 4.232749 4.035509 14 C 2.526387 3.080176 1.567999 2.174228 2.173443 15 H 3.452227 4.000057 2.174228 2.466146 2.488882 16 H 2.758750 2.940601 2.173446 2.488889 3.055645 6 7 8 9 10 6 C 0.000000 7 H 1.074066 0.000000 8 H 1.072265 1.821979 0.000000 9 C 3.138875 3.959166 2.940177 0.000000 10 H 3.725922 4.595866 3.227682 1.076131 0.000000 11 C 2.976590 3.480839 2.919504 1.316585 2.073954 12 H 3.480817 3.825757 3.209470 2.094094 2.421105 13 H 2.919504 3.209494 3.227400 2.091004 3.040782 14 C 3.294080 4.207748 3.410483 1.507335 2.207719 15 H 4.247061 5.216878 4.232784 2.144001 2.425609 16 H 3.668333 4.409693 4.035544 2.141895 3.041412 11 12 13 14 15 11 C 0.000000 12 H 1.074066 0.000000 13 H 1.072265 1.821979 0.000000 14 C 2.489748 3.475697 2.738103 0.000000 15 H 3.329148 4.218232 3.709760 1.084506 0.000000 16 H 2.689929 3.749240 2.548882 1.083897 1.752791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785442 3.3189090 2.2075263 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5437393863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000079 0.000000 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683278683 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.05D-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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002145075 -0.000358222 0.000254956 2 1 0.000095295 -0.000204922 0.000029752 3 6 -0.000513948 0.001269715 0.001201014 4 1 -0.000065889 0.000072098 0.000327095 5 1 -0.000181493 0.000275671 0.000052807 6 6 0.007662477 -0.000807029 0.000044414 7 1 0.000891896 -0.000357552 0.000044603 8 1 0.000746460 0.000101362 -0.000005591 9 6 -0.002145530 -0.000354446 -0.000255423 10 1 -0.000095731 -0.000204813 -0.000029834 11 6 -0.007664551 -0.000795004 -0.000044280 12 1 -0.000892627 -0.000356428 -0.000044663 13 1 -0.000746287 0.000102652 0.000005666 14 6 0.000516809 0.001269442 -0.001200656 15 1 0.000066026 0.000072051 -0.000327074 16 1 0.000182019 0.000275423 -0.000052787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007664551 RMS 0.001698778 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 = 0.000001394 at pt 66 Maximum DWI gradient std dev = 0.016341509 at pt 33 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 = 0.31877 NET REACTION COORDINATE UP TO THIS POINT = 5.69835 # 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 1.463305 0.016355 -0.318583 2 1 0 1.906566 -0.084393 -1.294037 3 6 0 0.750534 -1.197482 0.221282 4 1 0 1.219749 -2.105361 -0.141913 5 1 0 0.794856 -1.211118 1.304202 6 6 0 1.487775 1.180960 0.294611 7 1 0 1.949789 2.045272 -0.144501 8 1 0 1.042448 1.320989 1.260148 9 6 0 -1.463285 0.018471 0.318582 10 1 0 -1.906692 -0.081588 1.294041 11 6 0 -1.486061 1.183080 -0.294668 12 1 0 -1.946817 2.048086 0.144400 13 1 0 -1.040529 1.322413 -1.260212 14 6 0 -0.752266 -1.196418 -0.221224 15 1 0 -1.222781 -2.103604 0.142020 16 1 0 -0.796611 -1.210046 -1.304143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076170 0.000000 3 C 1.507613 2.207163 0.000000 4 H 2.142944 2.425576 1.084581 0.000000 5 H 2.141715 3.042409 1.083912 1.752556 0.000000 6 C 1.316400 2.073718 2.491162 3.326003 2.687275 7 H 2.093675 2.420491 3.476703 4.214347 3.746556 8 H 2.090833 3.040668 2.739919 3.706357 2.544564 9 C 2.995148 3.737247 2.527648 3.452737 2.753641 10 H 3.737248 4.608588 3.075204 3.991522 2.928191 11 C 3.171841 3.757012 3.306908 4.261289 3.673030 12 H 3.996400 4.633047 4.220820 5.230701 4.414104 13 H 2.976850 3.265825 3.428207 4.255476 4.045199 14 C 2.527658 3.075210 1.566595 2.172857 2.172724 15 H 3.452744 3.991526 2.172857 2.458978 2.493603 16 H 2.753654 2.928201 2.172726 2.493607 3.055525 6 7 8 9 10 6 C 0.000000 7 H 1.073924 0.000000 8 H 1.072468 1.822332 0.000000 9 C 3.171863 3.996429 2.976878 0.000000 10 H 3.757033 4.633075 3.265853 1.076170 0.000000 11 C 3.031659 3.545559 2.971503 1.316400 2.073719 12 H 3.545546 3.907302 3.272502 2.093675 2.420494 13 H 2.971499 3.272513 3.269711 2.090831 3.040668 14 C 3.306932 4.220847 3.428236 1.507612 2.207164 15 H 4.261309 5.230723 4.255503 2.142946 2.425579 16 H 3.673057 4.414134 4.045228 2.141715 3.042410 11 12 13 14 15 11 C 0.000000 12 H 1.073924 0.000000 13 H 1.072467 1.822332 0.000000 14 C 2.491156 3.476699 2.739909 0.000000 15 H 3.326004 4.214352 3.706354 1.084581 0.000000 16 H 2.687272 3.746555 2.544557 1.083912 1.752557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7000206 3.2556504 2.1852246 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0635308022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000057 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684424615 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001846995 -0.000431532 0.000217648 2 1 0.000061653 -0.000185855 0.000008419 3 6 -0.000488889 0.001184209 0.001197636 4 1 -0.000051206 0.000047768 0.000313881 5 1 -0.000177738 0.000263906 0.000075730 6 6 0.006672846 -0.000704806 0.000008587 7 1 0.000777396 -0.000266493 -0.000004319 8 1 0.000665166 0.000085336 0.000007551 9 6 -0.001847555 -0.000428418 -0.000217927 10 1 -0.000062009 -0.000185780 -0.000008474 11 6 -0.006674511 -0.000694530 -0.000008520 12 1 -0.000777933 -0.000265450 0.000004292 13 1 -0.000665031 0.000086437 -0.000007505 14 6 0.000491310 0.001183823 -0.001197411 15 1 0.000051297 0.000047725 -0.000313869 16 1 0.000178208 0.000263662 -0.000075720 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674511 RMS 0.001487765 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 = 0.000000367 at pt 75 Maximum DWI gradient std dev = 0.013421938 at pt 39 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 = 0.31877 NET REACTION COORDINATE UP TO THIS POINT = 6.01713 # 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 1.470808 0.013956 -0.317891 2 1 0 1.909430 -0.093985 -1.294780 3 6 0 0.748317 -1.192394 0.226553 4 1 0 1.217941 -2.104451 -0.126011 5 1 0 0.785525 -1.197554 1.309927 6 6 0 1.515536 1.178306 0.294777 7 1 0 1.989453 2.035156 -0.146361 8 1 0 1.074881 1.325443 1.261685 9 6 0 -1.470792 0.016084 0.317889 10 1 0 -1.909573 -0.091176 1.294782 11 6 0 -1.513827 1.180468 -0.294835 12 1 0 -1.986503 2.038027 0.146261 13 1 0 -1.072955 1.326920 -1.261747 14 6 0 -0.750039 -1.191332 -0.226495 15 1 0 -1.220971 -2.102695 0.126119 16 1 0 -0.787257 -1.196496 -1.309868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076268 0.000000 3 C 1.507878 2.206613 0.000000 4 H 2.142057 2.426139 1.084756 0.000000 5 H 2.141766 3.043933 1.084024 1.752530 0.000000 6 C 1.316463 2.073782 2.492689 3.322968 2.684801 7 H 2.093720 2.420437 3.478012 4.210937 3.744414 8 H 2.090889 3.040849 2.741833 3.702748 2.539995 9 C 3.009523 3.746827 2.528478 3.452970 2.747366 10 H 3.746831 4.614177 3.068904 3.981617 2.913392 11 C 3.204580 3.787191 3.319581 4.275717 3.676584 12 H 4.033026 4.669086 4.233356 5.244303 4.416700 13 H 3.014212 3.303738 3.446594 4.279300 4.054679 14 C 2.528485 3.068905 1.565351 2.171826 2.172231 15 H 3.452974 3.981617 2.171826 2.451910 2.499341 16 H 2.747375 2.913396 2.172232 2.499343 3.055645 6 7 8 9 10 6 C 0.000000 7 H 1.073962 0.000000 8 H 1.072724 1.822835 0.000000 9 C 3.204598 4.033048 3.014237 0.000000 10 H 3.787211 4.669110 3.303767 1.076268 0.000000 11 C 3.086209 3.609087 3.024101 1.316462 2.073783 12 H 3.609079 3.986710 3.335269 2.093721 2.420439 13 H 3.024094 3.335270 3.313747 2.090889 3.040850 14 C 3.319599 4.233375 3.446618 1.507877 2.206614 15 H 4.275732 5.244319 4.279320 2.142058 2.426140 16 H 3.676605 4.416722 4.054704 2.141766 3.043932 11 12 13 14 15 11 C 0.000000 12 H 1.073962 0.000000 13 H 1.072724 1.822835 0.000000 14 C 2.492686 3.478009 2.741827 0.000000 15 H 3.322970 4.210941 3.702748 1.084756 0.000000 16 H 2.684801 3.744414 2.539993 1.084024 1.752531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7220038 3.1945763 2.1634801 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5913748925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685430571 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001605921 -0.000254370 0.000308183 2 1 0.000018143 -0.000156011 0.000032754 3 6 -0.000421568 0.001069669 0.001188343 4 1 -0.000067887 0.000088840 0.000317187 5 1 -0.000170450 0.000251254 0.000021342 6 6 0.005803604 -0.000769779 -0.000138096 7 1 0.000626217 -0.000297843 -0.000005355 8 1 0.000627694 0.000061965 -0.000021759 9 6 -0.001606228 -0.000251699 -0.000308366 10 1 -0.000018420 -0.000156000 -0.000032773 11 6 -0.005805174 -0.000761000 0.000138176 12 1 -0.000626717 -0.000297044 0.000005322 13 1 -0.000627609 0.000062966 0.000021787 14 6 0.000423572 0.001069270 -0.001188221 15 1 0.000068030 0.000088760 -0.000317187 16 1 0.000170872 0.000251023 -0.000021337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805174 RMS 0.001305111 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 = 0.000001018 at pt 69 Maximum DWI gradient std dev = 0.030966768 at pt 59 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 = 0.31877 NET REACTION COORDINATE UP TO THIS POINT = 6.33590 # 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 1.478100 0.011510 -0.316986 2 1 0 1.910842 -0.103513 -1.295775 3 6 0 0.746016 -1.187027 0.232327 4 1 0 1.216088 -2.103328 -0.108828 5 1 0 0.775415 -1.183077 1.316013 6 6 0 1.543061 1.175380 0.294667 7 1 0 2.027660 2.024659 -0.149332 8 1 0 1.108611 1.329578 1.263521 9 6 0 -1.478087 0.013649 0.316984 10 1 0 -1.911001 -0.100702 1.295775 11 6 0 -1.541358 1.177584 -0.294724 12 1 0 -2.024730 2.027584 0.149231 13 1 0 -1.106679 1.331107 -1.263582 14 6 0 -0.747729 -1.185967 -0.232268 15 1 0 -1.219116 -2.101575 0.108935 16 1 0 -0.777124 -1.182032 -1.315955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076347 0.000000 3 C 1.508039 2.205882 0.000000 4 H 2.141149 2.427094 1.084879 0.000000 5 H 2.141843 3.045667 1.084093 1.752492 0.000000 6 C 1.316410 2.073725 2.494020 3.319586 2.682303 7 H 2.093536 2.420143 3.478965 4.207204 3.742315 8 H 2.090891 3.040940 2.743745 3.698613 2.535194 9 C 3.023402 3.754937 2.528917 3.452751 2.740161 10 H 3.754942 4.617642 3.061170 3.970152 2.896338 11 C 3.236874 3.815887 3.331854 4.289808 3.678945 12 H 4.068382 4.703014 4.244722 5.256799 4.417074 13 H 3.052615 3.341347 3.465721 4.303957 4.064199 14 C 2.528921 3.061168 1.564329 2.171029 2.171901 15 H 3.452753 3.970150 2.171029 2.444922 2.505759 16 H 2.740167 2.896337 2.171901 2.505761 3.055754 6 7 8 9 10 6 C 0.000000 7 H 1.073892 0.000000 8 H 1.072940 1.823168 0.000000 9 C 3.236888 4.068398 3.052639 0.000000 10 H 3.815907 4.703035 3.341376 1.076347 0.000000 11 C 3.140227 3.671044 3.077916 1.316410 2.073726 12 H 3.671040 4.063374 3.398041 2.093536 2.420145 13 H 3.077907 3.398035 3.360619 2.090891 3.040940 14 C 3.331867 4.244736 3.465739 1.508038 2.205882 15 H 4.289819 5.256810 4.303973 2.141150 2.427093 16 H 3.678961 4.417090 4.064219 2.141843 3.045666 11 12 13 14 15 11 C 0.000000 12 H 1.073893 0.000000 13 H 1.072940 1.823168 0.000000 14 C 2.494018 3.478964 2.743741 0.000000 15 H 3.319588 4.207207 3.698614 1.084879 0.000000 16 H 2.682304 3.742316 2.535196 1.084093 1.752492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7457381 3.1357256 2.1425429 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1480717602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686313399 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.45D-09. 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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352951 -0.000199886 0.000322604 2 1 -0.000011181 -0.000128217 0.000042345 3 6 -0.000384421 0.000961127 0.001137997 4 1 -0.000073023 0.000101333 0.000305083 5 1 -0.000159081 0.000234507 -0.000006234 6 6 0.005038713 -0.000755299 -0.000166848 7 1 0.000532802 -0.000259305 -0.000025238 8 1 0.000572499 0.000040488 -0.000038513 9 6 -0.001353169 -0.000197707 -0.000322703 10 1 0.000010970 -0.000128238 -0.000042345 11 6 -0.005040097 -0.000747811 0.000166903 12 1 -0.000533233 -0.000258581 0.000025233 13 1 -0.000572447 0.000041367 0.000038518 14 6 0.000386084 0.000960695 -0.001137949 15 1 0.000073178 0.000101237 -0.000305091 16 1 0.000159455 0.000234291 0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005040097 RMS 0.001140532 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 = 0.000000963 at pt 67 Maximum DWI gradient std dev = 0.026213352 at pt 66 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 = 0.31878 NET REACTION COORDINATE UP TO THIS POINT = 6.65468 # 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 1.485042 0.009079 -0.315880 2 1 0 1.910762 -0.112750 -1.296954 3 6 0 0.743611 -1.181422 0.238461 4 1 0 1.214127 -2.101913 -0.090683 5 1 0 0.764727 -1.167862 1.322234 6 6 0 1.570402 1.172159 0.294376 7 1 0 2.064679 2.013798 -0.153230 8 1 0 1.143508 1.333272 1.265607 9 6 0 -1.485032 0.011230 0.315878 10 1 0 -1.910936 -0.109939 1.296954 11 6 0 -1.568706 1.174403 -0.294433 12 1 0 -2.061770 2.016777 0.153130 13 1 0 -1.141571 1.334854 -1.265668 14 6 0 -0.745315 -1.180366 -0.238402 15 1 0 -1.217152 -2.100162 0.090790 16 1 0 -0.766412 -1.166832 -1.322175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076377 0.000000 3 C 1.508081 2.204949 0.000000 4 H 2.140186 2.428407 1.084907 0.000000 5 H 2.141836 3.047426 1.084063 1.752354 0.000000 6 C 1.316226 2.073443 2.495206 3.315832 2.679795 7 H 2.093163 2.419505 3.479666 4.203145 3.740299 8 H 2.090750 3.040786 2.745658 3.693915 2.530288 9 C 3.036521 3.761385 2.528886 3.451974 2.732110 10 H 3.761391 4.618846 3.052066 3.957210 2.877327 11 C 3.268611 3.842982 3.343755 4.303478 3.680316 12 H 4.102523 4.734833 4.255106 5.268259 4.415633 13 H 3.091743 3.378354 3.485393 4.329119 4.073671 14 C 2.528888 3.052062 1.563426 2.170365 2.171628 15 H 3.451975 3.957207 2.170365 2.438043 2.512664 16 H 2.732113 2.877323 2.171628 2.512665 3.055697 6 7 8 9 10 6 C 0.000000 7 H 1.073787 0.000000 8 H 1.073074 1.823396 0.000000 9 C 3.268623 4.102535 3.091764 0.000000 10 H 3.843000 4.734850 3.378382 1.076377 0.000000 11 C 3.193854 3.731757 3.132901 1.316226 2.073443 12 H 3.731756 4.137807 3.461009 2.093163 2.419505 13 H 3.132891 3.461001 3.410123 2.090749 3.040786 14 C 3.343766 4.255115 3.485408 1.508080 2.204949 15 H 4.303486 5.268267 4.329132 2.140187 2.428405 16 H 3.680328 4.415645 4.073688 2.141836 3.047425 11 12 13 14 15 11 C 0.000000 12 H 1.073787 0.000000 13 H 1.073073 1.823396 0.000000 14 C 2.495205 3.479665 2.745656 0.000000 15 H 3.315835 4.203148 3.693918 1.084907 0.000000 16 H 2.679797 3.740300 2.530291 1.084063 1.752354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7712777 3.0791146 2.1224227 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7364481606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000030 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=4723849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687086564 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121987 -0.000263330 0.000249811 2 1 -0.000019845 -0.000115230 0.000014388 3 6 -0.000371610 0.000884109 0.001036120 4 1 -0.000049717 0.000062183 0.000267494 5 1 -0.000146611 0.000211953 0.000032818 6 6 0.004378628 -0.000626494 -0.000117565 7 1 0.000470943 -0.000193811 -0.000041368 8 1 0.000497835 0.000036207 -0.000008972 9 6 -0.001122306 -0.000261580 -0.000249832 10 1 0.000019674 -0.000115259 -0.000014385 11 6 -0.004379724 -0.000620054 0.000117590 12 1 -0.000471253 -0.000193152 0.000041367 13 1 -0.000497795 0.000036952 0.000008974 14 6 0.000373046 0.000883640 -0.001036118 15 1 0.000049811 0.000062113 -0.000267501 16 1 0.000146937 0.000211752 -0.000032821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379724 RMS 0.000992325 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 = 0.000000270 at pt 74 Maximum DWI gradient std dev = 0.021884981 at pt 39 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 = 0.31879 NET REACTION COORDINATE UP TO THIS POINT = 6.97347 # 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 1.491700 0.006603 -0.314752 2 1 0 1.909647 -0.121947 -1.298441 3 6 0 0.741100 -1.175728 0.244905 4 1 0 1.212208 -2.100504 -0.071718 5 1 0 0.753527 -1.152101 1.328761 6 6 0 1.597612 1.168862 0.294026 7 1 0 2.101015 2.002976 -0.157554 8 1 0 1.178982 1.336749 1.267959 9 6 0 -1.491693 0.008763 0.314749 10 1 0 -1.909833 -0.119137 1.298441 11 6 0 -1.595921 1.171146 -0.294083 12 1 0 -2.098123 2.006007 0.157455 13 1 0 -1.177041 1.338383 -1.268020 14 6 0 -0.742794 -1.174675 -0.244846 15 1 0 -1.215231 -2.098756 0.071825 16 1 0 -0.755188 -1.151086 -1.328704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076498 0.000000 3 C 1.508152 2.204058 0.000000 4 H 2.139411 2.430218 1.085082 0.000000 5 H 2.142108 3.049594 1.084186 1.752484 0.000000 6 C 1.316311 2.073524 2.496623 3.312258 2.677690 7 H 2.093199 2.419409 3.480733 4.199511 3.738899 8 H 2.090946 3.041064 2.747893 3.689247 2.525684 9 C 3.049084 3.766774 2.528491 3.451007 2.723388 10 H 3.766780 4.618683 3.042001 3.943386 2.856820 11 C 3.299999 3.869086 3.355591 4.317259 3.681169 12 H 4.136113 4.765505 4.265240 5.279607 4.413334 13 H 3.131220 3.414840 3.505561 4.354950 4.083243 14 C 2.528492 3.041997 1.562626 2.170062 2.171573 15 H 3.451008 3.943382 2.170062 2.431680 2.520328 16 H 2.723390 2.856814 2.171573 2.520328 3.055870 6 7 8 9 10 6 C 0.000000 7 H 1.073819 0.000000 8 H 1.073304 1.823758 0.000000 9 C 3.300010 4.136123 3.131239 0.000000 10 H 3.869103 4.765521 3.414866 1.076498 0.000000 11 C 3.247234 3.791822 3.188649 1.316311 2.073524 12 H 3.791823 4.210938 3.524279 2.093199 2.419410 13 H 3.188640 3.524268 3.461507 2.090946 3.041064 14 C 3.355599 4.265247 3.505574 1.508152 2.204058 15 H 4.317265 5.279612 4.354960 2.139411 2.430216 16 H 3.681179 4.413343 4.083257 2.142109 3.049592 11 12 13 14 15 11 C 0.000000 12 H 1.073819 0.000000 13 H 1.073304 1.823758 0.000000 14 C 2.496622 3.480732 2.747893 0.000000 15 H 3.312261 4.199514 3.689250 1.085082 0.000000 16 H 2.677692 3.738901 2.525688 1.084186 1.752483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7970749 3.0242714 2.1027145 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3257205868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000035 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687760241 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000974920 -0.000058299 0.000320626 2 1 -0.000045240 -0.000080396 0.000055591 3 6 -0.000303458 0.000762052 0.000952422 4 1 -0.000076062 0.000114368 0.000256348 5 1 -0.000126190 0.000190158 -0.000043400 6 6 0.003771483 -0.000717604 -0.000179619 7 1 0.000372567 -0.000220600 -0.000027297 8 1 0.000468411 0.000006596 -0.000055994 9 6 -0.000974950 -0.000056790 -0.000320636 10 1 0.000045130 -0.000080460 -0.000055586 11 6 -0.003772643 -0.000712116 0.000179657 12 1 -0.000372896 -0.000220083 0.000027299 13 1 -0.000468419 0.000007284 0.000055996 14 6 0.000304641 0.000761642 -0.000952448 15 1 0.000076230 0.000114259 -0.000256360 16 1 0.000126475 0.000189987 0.000043399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772643 RMS 0.000865288 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 = 0.000000715 at pt 69 Maximum DWI gradient std dev = 0.052333744 at pt 39 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 = 0.31880 NET REACTION COORDINATE UP TO THIS POINT = 7.29227 # 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 1.498175 0.004255 -0.313483 2 1 0 1.907579 -0.130583 -1.300004 3 6 0 0.738571 -1.169815 0.251380 4 1 0 1.210079 -2.098703 -0.052651 5 1 0 0.742307 -1.136068 1.335067 6 6 0 1.624736 1.165208 0.293726 7 1 0 2.136593 1.991767 -0.162129 8 1 0 1.215368 1.339507 1.270645 9 6 0 -1.498172 0.006425 0.313481 10 1 0 -1.907777 -0.127776 1.300005 11 6 0 -1.623051 1.167532 -0.293783 12 1 0 -2.133719 1.994850 0.162029 13 1 0 -1.213425 1.341195 -1.270707 14 6 0 -0.740257 -1.168765 -0.251321 15 1 0 -1.213099 -2.096959 0.052757 16 1 0 -0.743944 -1.135069 -1.335010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076576 0.000000 3 C 1.508147 2.203037 0.000000 4 H 2.138566 2.432261 1.085167 0.000000 5 H 2.142286 3.051631 1.084219 1.752495 0.000000 6 C 1.316257 2.073415 2.497882 3.308328 2.675620 7 H 2.093010 2.419003 3.481531 4.195517 3.737509 8 H 2.091014 3.041144 2.750080 3.684078 2.521192 9 C 3.061239 3.771106 2.527927 3.449672 2.714529 10 H 3.771112 4.617033 3.031274 3.928773 2.835635 11 C 3.331015 3.893961 3.367144 4.330481 3.681663 12 H 4.168841 4.794486 4.274709 5.290014 4.410236 13 H 3.171193 3.450747 3.525934 4.380631 4.092893 14 C 2.527928 3.031269 1.561935 2.169807 2.171564 15 H 3.449672 3.928769 2.169807 2.425470 2.528090 16 H 2.714530 2.835628 2.171564 2.528090 3.055855 6 7 8 9 10 6 C 0.000000 7 H 1.073778 0.000000 8 H 1.073468 1.823990 0.000000 9 C 3.331024 4.168849 3.171210 0.000000 10 H 3.893977 4.794500 3.450771 1.076576 0.000000 11 C 3.300499 3.851184 3.245556 1.316257 2.073415 12 H 3.851185 4.282599 3.588159 2.093010 2.419003 13 H 3.245547 3.588148 3.515325 2.091014 3.041144 14 C 3.367150 4.274715 3.525944 1.508147 2.203037 15 H 4.330486 5.290018 4.380640 2.138567 2.432259 16 H 3.681670 4.410243 4.092905 2.142286 3.051630 11 12 13 14 15 11 C 0.000000 12 H 1.073778 0.000000 13 H 1.073468 1.823990 0.000000 14 C 2.497882 3.481530 2.750079 0.000000 15 H 3.308331 4.195519 3.684082 1.085167 0.000000 16 H 2.675622 3.737511 2.521196 1.084219 1.752494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8248930 2.9709666 2.0835402 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9389401983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688344447 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 9.22D-09. 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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818082 0.000013384 0.000309570 2 1 -0.000053366 -0.000055394 0.000064466 3 6 -0.000258206 0.000668953 0.000824888 4 1 -0.000075139 0.000114129 0.000224958 5 1 -0.000106657 0.000165996 -0.000057833 6 6 0.003243955 -0.000701328 -0.000150982 7 1 0.000311894 -0.000198160 -0.000024839 8 1 0.000418432 -0.000010728 -0.000069638 9 6 -0.000818012 0.000014629 -0.000309564 10 1 0.000053298 -0.000055466 -0.000064466 11 6 -0.003245044 -0.000696639 0.000151011 12 1 -0.000312189 -0.000197713 0.000024849 13 1 -0.000418465 -0.000010122 0.000069643 14 6 0.000259212 0.000668588 -0.000824924 15 1 0.000075304 0.000114020 -0.000224970 16 1 0.000106902 0.000165852 0.000057832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245044 RMS 0.000748245 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 = 0.000000679 at pt 67 Maximum DWI gradient std dev = 0.044844988 at pt 66 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 = 0.31880 NET REACTION COORDINATE UP TO THIS POINT = 7.61106 # 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 1.504373 0.002141 -0.312144 2 1 0 1.904443 -0.138324 -1.301720 3 6 0 0.736065 -1.163722 0.257697 4 1 0 1.207751 -2.096484 -0.033939 5 1 0 0.731361 -1.120000 1.340966 6 6 0 1.651876 1.161138 0.293624 7 1 0 2.171573 1.980186 -0.166683 8 1 0 1.252715 1.341308 1.273766 9 6 0 -1.504372 0.004320 0.312143 10 1 0 -1.904651 -0.135521 1.301721 11 6 0 -1.650198 1.163501 -0.293681 12 1 0 -2.168716 1.983320 0.166584 13 1 0 -1.250770 1.343049 -1.273829 14 6 0 -0.737742 -1.162675 -0.257639 15 1 0 -1.210768 -2.094743 0.034045 16 1 0 -0.732975 -1.119017 -1.340910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076590 0.000000 3 C 1.508062 2.201892 0.000000 4 H 2.137664 2.434551 1.085165 0.000000 5 H 2.142317 3.053457 1.084161 1.752379 0.000000 6 C 1.316050 2.073045 2.498995 3.304035 2.673550 7 H 2.092601 2.418213 3.482088 4.191159 3.736091 8 H 2.090888 3.040919 2.752180 3.678386 2.516816 9 C 3.072830 3.774244 2.527221 3.448008 2.705749 10 H 3.774250 4.613796 3.020028 3.913619 2.814126 11 C 3.361610 3.917444 3.378497 4.343137 3.682157 12 H 4.200695 4.821609 4.283681 5.299579 4.406838 13 H 3.211493 3.485774 3.546405 4.405910 4.102757 14 C 2.527221 3.020023 1.561307 2.169558 2.171549 15 H 3.448008 3.913615 2.169558 2.419475 2.535751 16 H 2.705749 2.814119 2.171549 2.535751 3.055609 6 7 8 9 10 6 C 0.000000 7 H 1.073688 0.000000 8 H 1.073532 1.824105 0.000000 9 C 3.361618 4.200701 3.211508 0.000000 10 H 3.917458 4.821622 3.485795 1.076590 0.000000 11 C 3.353897 3.910120 3.303848 1.316050 2.073045 12 H 3.910121 4.353066 3.652974 2.092601 2.418213 13 H 3.303840 3.652964 3.571790 2.090888 3.040919 14 C 3.378502 4.283686 3.546414 1.508062 2.201892 15 H 4.343141 5.299582 4.405917 2.137664 2.434549 16 H 3.682163 4.406843 4.102767 2.142317 3.053456 11 12 13 14 15 11 C 0.000000 12 H 1.073688 0.000000 13 H 1.073532 1.824105 0.000000 14 C 2.498995 3.482088 2.752180 0.000000 15 H 3.304037 4.191160 3.678390 1.085165 0.000000 16 H 2.673552 3.736092 2.516820 1.084161 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8548416 2.9190621 2.0648576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5761023576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688847156 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666672 -0.000061238 0.000208404 2 1 -0.000042817 -0.000049258 0.000025773 3 6 -0.000233657 0.000604901 0.000666689 4 1 -0.000045999 0.000065402 0.000175206 5 1 -0.000089674 0.000139497 -0.000006986 6 6 0.002788931 -0.000554387 -0.000054519 7 1 0.000281872 -0.000140886 -0.000026467 8 1 0.000349330 -0.000006705 -0.000022082 9 6 -0.000666716 -0.000060237 -0.000208385 10 1 0.000042758 -0.000049315 -0.000025770 11 6 -0.002789786 -0.000550363 0.000054538 12 1 -0.000282079 -0.000140480 0.000026474 13 1 -0.000349355 -0.000006202 0.000022084 14 6 0.000234549 0.000604564 -0.000666725 15 1 0.000046093 0.000065332 -0.000175214 16 1 0.000089877 0.000139374 0.000006981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789786 RMS 0.000636964 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 = 0.000000223 at pt 73 Maximum DWI gradient std dev = 0.036181857 at pt 59 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 = 0.31880 NET REACTION COORDINATE UP TO THIS POINT = 7.92986 # 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 1.510402 0.000208 -0.310936 2 1 0 1.900621 -0.145371 -1.303840 3 6 0 0.733634 -1.157617 0.263764 4 1 0 1.205428 -2.094163 -0.015873 5 1 0 0.720857 -1.104202 1.346630 6 6 0 1.679125 1.156890 0.293937 7 1 0 2.206426 1.968688 -0.170611 8 1 0 1.290675 1.342337 1.277612 9 6 0 -1.510403 0.002397 0.310934 10 1 0 -1.900838 -0.142573 1.303843 11 6 0 -1.677453 1.159292 -0.293994 12 1 0 -2.203586 1.971872 0.170513 13 1 0 -1.288730 1.344133 -1.277675 14 6 0 -0.735301 -1.156575 -0.263706 15 1 0 -1.208442 -2.092426 0.015979 16 1 0 -0.722447 -1.103234 -1.346574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076719 0.000000 3 C 1.508048 2.200883 0.000000 4 H 2.136928 2.437200 1.085313 0.000000 5 H 2.142575 3.055518 1.084258 1.752497 0.000000 6 C 1.316150 2.073123 2.500362 3.299957 2.671886 7 H 2.092619 2.418051 3.483042 4.187207 3.735183 8 H 2.091190 3.041251 2.754625 3.672861 2.512969 9 C 3.084152 3.776827 2.526571 3.446462 2.697360 10 H 3.776832 4.609893 3.008741 3.898621 2.792821 11 C 3.392077 3.940121 3.390060 4.355838 3.683334 12 H 4.232370 4.847778 4.292978 5.309308 4.404299 13 H 3.252055 3.520123 3.567176 4.431123 4.113364 14 C 2.526571 3.008737 1.560768 2.169544 2.171709 15 H 3.446462 3.898618 2.169544 2.414080 2.543503 16 H 2.697360 2.792815 2.171709 2.543503 3.055565 6 7 8 9 10 6 C 0.000000 7 H 1.073717 0.000000 8 H 1.073732 1.824353 0.000000 9 C 3.392084 4.232376 3.252068 0.000000 10 H 3.940133 4.847789 3.520142 1.076719 0.000000 11 C 3.407680 3.969239 3.363515 1.316150 2.073123 12 H 3.969241 4.423187 3.719118 2.092619 2.418051 13 H 3.363508 3.719109 3.630816 2.091190 3.041251 14 C 3.390065 4.292982 3.567184 1.508048 2.200883 15 H 4.355842 5.309311 4.431129 2.136928 2.437198 16 H 3.683339 4.404304 4.113373 2.142575 3.055518 11 12 13 14 15 11 C 0.000000 12 H 1.073717 0.000000 13 H 1.073732 1.824353 0.000000 14 C 2.500361 3.483042 2.754624 0.000000 15 H 3.299959 4.187208 3.672864 1.085313 0.000000 16 H 2.671888 3.735184 2.512972 1.084258 1.752497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8851251 2.8679904 2.0461875 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2011605648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689274598 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595600 0.000164625 0.000266668 2 1 -0.000056404 -0.000010446 0.000073754 3 6 -0.000163905 0.000500020 0.000553972 4 1 -0.000066958 0.000106827 0.000153054 5 1 -0.000064405 0.000113787 -0.000069640 6 6 0.002337911 -0.000671623 -0.000082435 7 1 0.000212649 -0.000163475 -0.000008375 8 1 0.000325773 -0.000041980 -0.000078168 9 6 -0.000595334 0.000165528 -0.000266665 10 1 0.000056403 -0.000010522 -0.000073761 11 6 -0.002338916 -0.000668269 0.000082466 12 1 -0.000212887 -0.000163168 0.000008384 13 1 -0.000325850 -0.000041514 0.000078180 14 6 0.000164641 0.000499781 -0.000554011 15 1 0.000067113 0.000106729 -0.000153063 16 1 0.000064570 0.000113702 0.000069641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338916 RMS 0.000548352 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 = 0.000000562 at pt 68 Maximum DWI gradient std dev = 0.084506936 at pt 59 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 = 0.31878 NET REACTION COORDINATE UP TO THIS POINT = 8.24864 # 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 1.516326 -0.001313 -0.309773 2 1 0 1.896135 -0.150995 -1.306170 3 6 0 0.731382 -1.151366 0.269262 4 1 0 1.202887 -2.091352 0.000722 5 1 0 0.711366 -1.088980 1.351530 6 6 0 1.706506 1.152125 0.294833 7 1 0 2.241033 1.956880 -0.173613 8 1 0 1.329512 1.341848 1.282270 9 6 0 -1.516328 0.000885 0.309772 10 1 0 -1.896359 -0.148203 1.306174 11 6 0 -1.704841 1.154567 -0.294890 12 1 0 -2.238210 1.960114 0.173516 13 1 0 -1.327569 1.343700 -1.282333 14 6 0 -0.733040 -1.150327 -0.269204 15 1 0 -1.205897 -2.089619 -0.000617 16 1 0 -0.712934 -1.088025 -1.351476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076786 0.000000 3 C 1.507993 2.199858 0.000000 4 H 2.136098 2.439988 1.085359 0.000000 5 H 2.142641 3.057264 1.084250 1.752434 0.000000 6 C 1.316106 2.072991 2.501518 3.295493 2.670106 7 H 2.092429 2.417598 3.483731 4.182861 3.734061 8 H 2.091310 3.041326 2.756821 3.666778 2.509149 9 C 3.095292 3.778788 2.526168 3.444866 2.689923 10 H 3.778792 4.605144 2.997756 3.883987 2.772606 11 C 3.422308 3.961592 3.401585 4.367867 3.685411 12 H 4.263485 4.872275 4.302203 5.318401 4.402805 13 H 3.292821 3.553442 3.587768 4.455224 4.124612 14 C 2.526168 2.997752 1.560281 2.169378 2.171831 15 H 3.444866 3.883984 2.169378 2.408785 2.550584 16 H 2.689923 2.772601 2.171831 2.550583 3.055302 6 7 8 9 10 6 C 0.000000 7 H 1.073682 0.000000 8 H 1.073849 1.824481 0.000000 9 C 3.422314 4.263489 3.292832 0.000000 10 H 3.961602 4.872284 3.553458 1.076786 0.000000 11 C 3.461945 4.028441 3.424881 1.316106 2.072991 12 H 4.028442 4.492675 3.786850 2.092429 2.417598 13 H 3.424874 3.786842 3.692868 2.091311 3.041326 14 C 3.401588 4.302207 3.587775 1.507993 2.199859 15 H 4.367870 5.318403 4.455229 2.136098 2.439987 16 H 3.685416 4.402809 4.124619 2.142641 3.057263 11 12 13 14 15 11 C 0.000000 12 H 1.073682 0.000000 13 H 1.073849 1.824481 0.000000 14 C 2.501518 3.483731 2.756821 0.000000 15 H 3.295495 4.182862 3.666780 1.085359 0.000000 16 H 2.670107 3.734062 2.509151 1.084250 1.752434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9178276 2.8176844 2.0277289 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8419831275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000077 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=4723427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689634934 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699518. 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= 4.77D-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= 1.37D-03 8.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490948 0.000245914 0.000248308 2 1 -0.000056451 0.000012958 0.000077497 3 6 -0.000119851 0.000430971 0.000416717 4 1 -0.000053029 0.000086589 0.000115323 5 1 -0.000046942 0.000090063 -0.000055079 6 6 0.001955521 -0.000668183 -0.000041859 7 1 0.000172705 -0.000142341 -0.000003733 8 1 0.000282710 -0.000057872 -0.000085324 9 6 -0.000490566 0.000246657 -0.000248311 10 1 0.000056482 0.000012882 -0.000077507 11 6 -0.001956511 -0.000665384 0.000041890 12 1 -0.000172913 -0.000142090 0.000003742 13 1 -0.000282808 -0.000057468 0.000085339 14 6 0.000120479 0.000430793 -0.000416747 15 1 0.000053154 0.000086511 -0.000115330 16 1 0.000047072 0.000090001 0.000055077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956511 RMS 0.000465307 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 = 0.000000575 at pt 39 Maximum DWI gradient std dev = 0.070788080 at pt 88 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 = 0.31875 NET REACTION COORDINATE UP TO THIS POINT = 8.56739 # 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 1.521802 -0.002197 -0.308803 2 1 0 1.890073 -0.154434 -1.309140 3 6 0 0.729392 -1.145076 0.273999 4 1 0 1.200366 -2.088086 0.015242 5 1 0 0.703236 -1.074741 1.355611 6 6 0 1.734061 1.146734 0.296545 7 1 0 2.275102 1.944931 -0.175454 8 1 0 1.369731 1.339234 1.288213 9 6 0 -1.521806 0.000009 0.308802 10 1 0 -1.890300 -0.151650 1.309144 11 6 0 -1.732405 1.149216 -0.296602 12 1 0 -2.272297 1.948214 0.175357 13 1 0 -1.367793 1.341143 -1.288277 14 6 0 -0.731041 -1.144039 -0.273941 15 1 0 -1.203371 -2.086357 -0.015137 16 1 0 -0.704784 -1.073797 -1.355557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076788 0.000000 3 C 1.507894 2.198836 0.000000 4 H 2.135242 2.443090 1.085375 0.000000 5 H 2.142586 3.058830 1.084212 1.752311 0.000000 6 C 1.315881 2.072583 2.502452 3.290596 2.668178 7 H 2.092021 2.416780 3.484160 4.178115 3.732740 8 H 2.091177 3.041059 2.758707 3.660009 2.505202 9 C 3.105638 3.779220 2.525929 3.443332 2.683600 10 H 3.779223 4.598547 2.986839 3.869907 2.753305 11 C 3.451922 3.980840 3.413181 4.379328 3.688922 12 H 4.293449 4.893892 4.311416 5.326983 4.402847 13 H 3.333721 3.584812 3.608348 4.478193 4.137125 14 C 2.525929 2.986836 1.559840 2.169143 2.171956 15 H 3.443332 3.869905 2.169143 2.403930 2.556848 16 H 2.683600 2.753301 2.171956 2.556848 3.054989 6 7 8 9 10 6 C 0.000000 7 H 1.073605 0.000000 8 H 1.073871 1.824524 0.000000 9 C 3.451927 4.293453 3.333730 0.000000 10 H 3.980848 4.893900 3.584826 1.076788 0.000000 11 C 3.516848 4.087537 3.488695 1.315881 2.072583 12 H 4.087538 4.560912 3.856640 2.092021 2.416780 13 H 3.488690 3.856634 3.759301 2.091177 3.041059 14 C 3.413184 4.311419 3.608354 1.507894 2.198836 15 H 4.379331 5.326985 4.478198 2.135242 2.443089 16 H 3.688925 4.402850 4.137132 2.142586 3.058830 11 12 13 14 15 11 C 0.000000 12 H 1.073605 0.000000 13 H 1.073871 1.824524 0.000000 14 C 2.502452 3.484160 2.758707 0.000000 15 H 3.290598 4.178117 3.660011 1.085375 0.000000 16 H 2.668179 3.732740 2.505204 1.084212 1.752311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9527835 2.7683995 2.0096536 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5009794185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000019 0.000000 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689935634 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367037 0.000142305 0.000133708 2 1 -0.000046218 0.000011187 0.000035076 3 6 -0.000096205 0.000365894 0.000281259 4 1 -0.000028593 0.000046516 0.000076227 5 1 -0.000034336 0.000068687 -0.000015876 6 6 0.001641586 -0.000498353 0.000067193 7 1 0.000158010 -0.000091375 -0.000001083 8 1 0.000229089 -0.000046447 -0.000030318 9 6 -0.000366811 0.000142859 -0.000133706 10 1 0.000046243 0.000011125 -0.000035082 11 6 -0.001642327 -0.000496002 -0.000067171 12 1 -0.000158143 -0.000091147 0.000001088 13 1 -0.000229166 -0.000046121 0.000030327 14 6 0.000096739 0.000365756 -0.000281285 15 1 0.000028659 0.000046474 -0.000076231 16 1 0.000034435 0.000068641 0.000015874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642327 RMS 0.000379151 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 = 0.000000236 at pt 45 Maximum DWI gradient std dev = 0.060259427 at pt 59 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 = 0.31871 NET REACTION COORDINATE UP TO THIS POINT = 8.88611 # 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 1.526807 -0.002492 -0.308199 2 1 0 1.882423 -0.155814 -1.313100 3 6 0 0.727707 -1.138977 0.277876 4 1 0 1.198048 -2.084661 0.027417 5 1 0 0.696616 -1.061827 1.358943 6 6 0 1.761760 1.140999 0.299393 7 1 0 2.308787 1.933398 -0.175479 8 1 0 1.411175 1.334682 1.295997 9 6 0 -1.526811 -0.000279 0.308199 10 1 0 -1.882651 -0.153041 1.313105 11 6 0 -1.760113 1.143521 -0.299449 12 1 0 -2.305998 1.936729 0.175383 13 1 0 -1.409245 1.336650 -1.296061 14 6 0 -0.729347 -1.137943 -0.277819 15 1 0 -1.201048 -2.082936 -0.027312 16 1 0 -0.698145 -1.060892 -1.358891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076938 0.000000 3 C 1.507861 2.197995 0.000000 4 H 2.134514 2.446590 1.085480 0.000000 5 H 2.142609 3.060525 1.084263 1.752309 0.000000 6 C 1.316033 2.072780 2.503602 3.285822 2.666387 7 H 2.092074 2.416769 3.484943 4.173692 3.731610 8 H 2.091614 3.041552 2.760922 3.653303 2.501562 9 C 3.115211 3.778317 2.525947 3.442142 2.678540 10 H 3.778320 4.590506 2.976196 3.856794 2.735071 11 C 3.480986 3.997978 3.425252 4.390752 3.694501 12 H 4.322595 4.912962 4.321325 5.335898 4.405434 13 H 3.374845 3.614253 3.629404 4.500549 4.151674 14 C 2.525947 2.976193 1.559425 2.168939 2.172132 15 H 3.442142 3.856792 2.168939 2.399721 2.562323 16 H 2.678540 2.735067 2.172132 2.562323 3.054829 6 7 8 9 10 6 C 0.000000 7 H 1.073609 0.000000 8 H 1.074078 1.824667 0.000000 9 C 3.480990 4.322599 3.374852 0.000000 10 H 3.997985 4.912968 3.614264 1.076938 0.000000 11 C 3.572423 4.146712 3.555145 1.316033 2.072780 12 H 4.146712 4.628105 3.928819 2.092074 2.416769 13 H 3.555141 3.928814 3.830606 2.091614 3.041553 14 C 3.425254 4.321327 3.629409 1.507861 2.197995 15 H 4.390754 5.335900 4.500552 2.134514 2.446589 16 H 3.694504 4.405437 4.151678 2.142609 3.060524 11 12 13 14 15 11 C 0.000000 12 H 1.073609 0.000000 13 H 1.074078 1.824667 0.000000 14 C 2.503601 3.484943 2.760922 0.000000 15 H 3.285823 4.173692 3.653305 1.085480 0.000000 16 H 2.666388 3.731611 2.501563 1.084263 1.752309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9877994 2.7199850 1.9916488 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1457930069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000044 0.000000 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690183377 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342537 0.000405062 0.000203253 2 1 -0.000061193 0.000060146 0.000104804 3 6 -0.000047425 0.000293339 0.000196014 4 1 -0.000031915 0.000058864 0.000053375 5 1 -0.000017609 0.000047005 -0.000037816 6 6 0.001289413 -0.000671009 0.000026959 7 1 0.000114314 -0.000100406 0.000004472 8 1 0.000218645 -0.000094309 -0.000113056 9 6 -0.000341942 0.000405589 -0.000203271 10 1 0.000061290 0.000060062 -0.000104822 11 6 -0.001290391 -0.000669178 -0.000026924 12 1 -0.000114461 -0.000100240 -0.000004466 13 1 -0.000218793 -0.000093997 0.000113078 14 6 0.000047853 0.000293271 -0.000196036 15 1 0.000032000 0.000058818 -0.000053380 16 1 0.000017677 0.000046983 0.000037816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290391 RMS 0.000334499 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 = 0.000000628 at pt 47 Maximum DWI gradient std dev = 0.153718417 at pt 78 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 = 0.31865 NET REACTION COORDINATE UP TO THIS POINT = 9.20476 # 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 1.531268 -0.001900 -0.307842 2 1 0 1.873076 -0.154170 -1.317780 3 6 0 0.726425 -1.132991 0.280661 4 1 0 1.195904 -2.080796 0.036520 5 1 0 0.691937 -1.050602 1.361225 6 6 0 1.789386 1.134571 0.303505 7 1 0 2.341652 1.922001 -0.173452 8 1 0 1.453808 1.327232 1.305600 9 6 0 -1.531270 0.000319 0.307842 10 1 0 -1.873301 -0.151409 1.317786 11 6 0 -1.787748 1.137132 -0.303561 12 1 0 -2.338880 1.925380 0.173356 13 1 0 -1.451890 1.329261 -1.305665 14 6 0 -0.728056 -1.131958 -0.280605 15 1 0 -1.198900 -2.079074 -0.036416 16 1 0 -0.693449 -1.049673 -1.361173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077030 0.000000 3 C 1.507805 2.197252 0.000000 4 H 2.133743 2.450424 1.085518 0.000000 5 H 2.142438 3.061985 1.084249 1.752178 0.000000 6 C 1.316031 2.072781 2.504445 3.280561 2.664235 7 H 2.091932 2.416513 3.485420 4.168838 3.730036 8 H 2.091839 3.041786 2.762659 3.645783 2.497526 9 C 3.123814 3.775724 2.526325 3.441241 2.675201 10 H 3.775726 4.580563 2.966092 3.845023 2.718617 11 C 3.509028 4.012199 3.437417 4.401465 3.702233 12 H 4.350173 4.928346 4.331425 5.344424 4.410596 13 H 3.415680 3.640895 3.650229 4.521146 4.167978 14 C 2.526325 2.966090 1.559017 2.168521 2.172235 15 H 3.441241 3.845021 2.168521 2.395915 2.566402 16 H 2.675201 2.718614 2.172235 2.566401 3.054627 6 7 8 9 10 6 C 0.000000 7 H 1.073561 0.000000 8 H 1.074209 1.824723 0.000000 9 C 3.509032 4.350176 3.415686 0.000000 10 H 4.012204 4.928351 3.640904 1.077030 0.000000 11 C 3.628281 4.205341 3.623980 1.316031 2.072781 12 H 4.205342 4.693364 4.003029 2.091932 2.416513 13 H 3.623976 4.003025 3.906635 2.091839 3.041786 14 C 3.437419 4.331427 3.650232 1.507805 2.197252 15 H 4.401467 5.344426 4.521149 2.133743 2.450423 16 H 3.702235 4.410598 4.167982 2.142438 3.061985 11 12 13 14 15 11 C 0.000000 12 H 1.073561 0.000000 13 H 1.074209 1.824723 0.000000 14 C 2.504445 3.485420 2.762659 0.000000 15 H 3.280562 4.168839 3.645784 1.085518 0.000000 16 H 2.664235 3.730036 2.497527 1.084249 1.752178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0248817 2.6728730 1.9741409 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8095630482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000085 0.000000 Rot= 1.000000 0.000000 -0.000123 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690387646 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274793 0.000504382 0.000198891 2 1 -0.000069040 0.000088890 0.000136250 3 6 -0.000026930 0.000244745 0.000110133 4 1 -0.000011486 0.000027341 0.000024741 5 1 -0.000010210 0.000028876 -0.000007548 6 6 0.001015562 -0.000705457 0.000047577 7 1 0.000094075 -0.000071550 -0.000000007 8 1 0.000194568 -0.000118283 -0.000150369 9 6 -0.000274059 0.000504805 -0.000198916 10 1 0.000069177 0.000088791 -0.000136269 11 6 -0.001016585 -0.000704020 -0.000047540 12 1 -0.000094179 -0.000071415 0.000000011 13 1 -0.000194748 -0.000118003 0.000150391 14 6 0.000027286 0.000244708 -0.000110150 15 1 0.000011525 0.000027325 -0.000024744 16 1 0.000010252 0.000028863 0.000007547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016585 RMS 0.000295503 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 = 0.000000632 at pt 63 Maximum DWI gradient std dev = 0.153929294 at pt 175 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 = 0.31853 NET REACTION COORDINATE UP TO THIS POINT = 9.52329 # 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 1.534334 0.000040 -0.307981 2 1 0 1.859894 -0.147915 -1.323889 3 6 0 0.725675 -1.127451 0.282034 4 1 0 1.194436 -2.076587 0.041338 5 1 0 0.689790 -1.042113 1.362355 6 6 0 1.816654 1.127339 0.309075 7 1 0 2.372505 1.911312 -0.169308 8 1 0 1.498471 1.315719 1.317625 9 6 0 -1.534333 0.002264 0.307980 10 1 0 -1.860109 -0.145172 1.323895 11 6 0 -1.815028 1.129939 -0.309131 12 1 0 -2.369749 1.914735 0.169213 13 1 0 -1.496571 1.317812 -1.317690 14 6 0 -0.727298 -1.126420 -0.281978 15 1 0 -1.197425 -2.074867 -0.041235 16 1 0 -0.691291 -1.041187 -1.362303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077010 0.000000 3 C 1.507741 2.196573 0.000000 4 H 2.133057 2.454884 1.085601 0.000000 5 H 2.142279 3.063436 1.084281 1.752110 0.000000 6 C 1.315776 2.072370 2.505005 3.274749 2.661906 7 H 2.091583 2.415832 3.485662 4.163599 3.728302 8 H 2.091625 3.041456 2.763828 3.637181 2.493058 9 C 3.129877 3.769129 2.526770 3.440771 2.673790 10 H 3.769131 4.566092 2.955778 3.834783 2.703325 11 C 3.534812 4.020907 3.449704 4.411520 3.712922 12 H 4.374429 4.936979 4.341575 5.352608 4.418972 13 H 3.455781 3.662547 3.671077 4.539870 4.187130 14 C 2.526770 2.955776 1.558602 2.168044 2.172344 15 H 3.440771 3.834782 2.168044 2.393287 2.568702 16 H 2.673790 2.703323 2.172344 2.568702 3.054693 6 7 8 9 10 6 C 0.000000 7 H 1.073514 0.000000 8 H 1.074198 1.824729 0.000000 9 C 3.534814 4.374431 3.455785 0.000000 10 H 4.020912 4.936983 3.662554 1.077010 0.000000 11 C 3.683924 4.262103 3.695961 1.315776 2.072370 12 H 4.262103 4.754322 4.079313 2.091583 2.415832 13 H 3.695958 4.079310 3.989382 2.091625 3.041456 14 C 3.449705 4.341576 3.671079 1.507741 2.196573 15 H 4.411521 5.352609 4.539872 2.133057 2.454883 16 H 3.712924 4.418974 4.187133 2.142279 3.063436 11 12 13 14 15 11 C 0.000000 12 H 1.073514 0.000000 13 H 1.074198 1.824729 0.000000 14 C 2.505005 3.485662 2.763828 0.000000 15 H 3.274750 4.163599 3.637182 1.085601 0.000000 16 H 2.661906 3.728303 2.493059 1.084281 1.752110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0629890 2.6282854 1.9577524 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5050417259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000130 0.000000 Rot= 1.000000 0.000000 -0.000205 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=4723168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690557919 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167791 0.000335367 0.000084941 2 1 -0.000062521 0.000070615 0.000088547 3 6 -0.000012731 0.000181914 0.000036101 4 1 -0.000005523 0.000016532 0.000008980 5 1 -0.000002893 0.000018773 -0.000003529 6 6 0.000849262 -0.000491246 0.000142840 7 1 0.000084022 -0.000040995 0.000010035 8 1 0.000159837 -0.000091810 -0.000086946 9 6 -0.000167303 0.000335627 -0.000084957 10 1 0.000062628 0.000070526 -0.000088560 11 6 -0.000849976 -0.000490043 -0.000142815 12 1 -0.000084082 -0.000040874 -0.000010033 13 1 -0.000159975 -0.000091581 0.000086961 14 6 0.000012997 0.000181900 -0.000036113 15 1 0.000005546 0.000016524 -0.000008981 16 1 0.000002920 0.000018770 0.000003529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849976 RMS 0.000226685 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 = 0.000000349 at pt 81 Maximum DWI gradient std dev = 0.162584725 at pt 156 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 = 0.31850 NET REACTION COORDINATE UP TO THIS POINT = 9.84179 # 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 1.536299 0.002939 -0.308556 2 1 0 1.843944 -0.138296 -1.331263 3 6 0 0.725380 -1.122494 0.282160 4 1 0 1.193510 -2.072315 0.042525 5 1 0 0.689817 -1.036072 1.362449 6 6 0 1.843267 1.119795 0.316219 7 1 0 2.401552 1.901691 -0.162670 8 1 0 1.544086 1.301365 1.332156 9 6 0 -1.536294 0.005166 0.308555 10 1 0 -1.844143 -0.135575 1.331269 11 6 0 -1.841651 1.122433 -0.316274 12 1 0 -2.398810 1.905156 0.162575 13 1 0 -1.542207 1.303522 -1.332220 14 6 0 -0.726996 -1.121462 -0.282104 15 1 0 -1.196493 -2.070596 -0.042422 16 1 0 -0.691309 -1.035146 -1.362397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077276 0.000000 3 C 1.507691 2.196125 0.000000 4 H 2.132473 2.459835 1.085694 0.000000 5 H 2.142039 3.064979 1.084323 1.752057 0.000000 6 C 1.316032 2.072918 2.505731 3.269045 2.659474 7 H 2.091699 2.416213 3.486133 4.158629 3.726456 8 H 2.092345 3.042424 2.765477 3.628742 2.488835 9 C 3.133952 3.759733 2.527347 3.440716 2.674030 10 H 3.759734 4.548744 2.945690 3.826115 2.689390 11 C 3.558633 4.025326 3.462292 4.421238 3.726337 12 H 4.396075 4.940466 4.352186 5.360918 4.430591 13 H 3.495226 3.680333 3.692387 4.557449 4.209141 14 C 2.527347 2.945689 1.558137 2.167452 2.172373 15 H 3.440716 3.826114 2.167452 2.391512 2.569449 16 H 2.674030 2.689389 2.172373 2.569449 3.054881 6 7 8 9 10 6 C 0.000000 7 H 1.073489 0.000000 8 H 1.074526 1.824868 0.000000 9 C 3.558635 4.396076 3.495229 0.000000 10 H 4.025329 4.940469 3.680339 1.077276 0.000000 11 C 3.738806 4.316898 3.769954 1.316032 2.072919 12 H 4.316898 4.811369 4.156791 2.091699 2.416213 13 H 3.769952 4.156788 4.077267 2.092345 3.042424 14 C 3.462293 4.352187 3.692389 1.507692 2.196125 15 H 4.421239 5.360919 4.557451 2.132473 2.459834 16 H 3.726338 4.430592 4.209143 2.142039 3.064979 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 1.074526 1.824868 0.000000 14 C 2.505731 3.486133 2.765476 0.000000 15 H 3.269046 4.158629 3.628742 1.085693 0.000000 16 H 2.659475 3.726456 2.488836 1.084323 1.752057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0996560 2.5860877 1.9421317 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1967570428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000165 0.000000 Rot= 1.000000 0.000000 -0.000201 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=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690700004 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229446 0.000654770 0.000174908 2 1 -0.000092117 0.000142450 0.000258074 3 6 0.000004238 0.000138270 -0.000000344 4 1 -0.000000985 0.000010066 -0.000004463 5 1 0.000002363 0.000005616 -0.000003902 6 6 0.000574117 -0.000750832 0.000077745 7 1 0.000067345 -0.000032493 0.000005183 8 1 0.000176221 -0.000168539 -0.000278551 9 6 -0.000228504 0.000655122 -0.000174943 10 1 0.000092329 0.000142311 -0.000258099 11 6 -0.000575197 -0.000750030 -0.000077705 12 1 -0.000067392 -0.000032396 -0.000005181 13 1 -0.000176471 -0.000168279 0.000278580 14 6 -0.000004036 0.000138280 0.000000335 15 1 0.000000999 0.000010065 0.000004462 16 1 -0.000002355 0.000005620 0.000003902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750832 RMS 0.000263690 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 = 0.000000890 at pt 95 Maximum DWI gradient std dev = 0.427668476 at pt 149 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 = 0.31850 NET REACTION COORDINATE UP TO THIS POINT = 10.16029 # 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 1.537519 0.006855 -0.309075 2 1 0 1.826554 -0.125251 -1.338528 3 6 0 0.725469 -1.117920 0.281284 4 1 0 1.193061 -2.067819 0.040482 5 1 0 0.691583 -1.032315 1.361740 6 6 0 1.869069 1.111684 0.324488 7 1 0 2.429101 1.892567 -0.153952 8 1 0 1.589660 1.283958 1.347808 9 6 0 -1.537508 0.009084 0.309074 10 1 0 -1.826735 -0.122555 1.338533 11 6 0 -1.867465 1.114359 -0.324543 12 1 0 -2.426372 1.896071 0.153858 13 1 0 -1.587807 1.286180 -1.347871 14 6 0 -0.727078 -1.116888 -0.281228 15 1 0 -1.196038 -2.066101 -0.040380 16 1 0 -0.693069 -1.031385 -1.361688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077389 0.000000 3 C 1.507669 2.195807 0.000000 4 H 2.131927 2.465066 1.085788 0.000000 5 H 2.141752 3.066328 1.084371 1.751990 0.000000 6 C 1.316046 2.073026 2.506157 3.262957 2.656896 7 H 2.091624 2.416169 3.486377 4.153343 3.724409 8 H 2.092600 3.042760 2.766463 3.619503 2.484322 9 C 3.136543 3.748273 2.528235 3.441173 2.676091 10 H 3.748274 4.529148 2.936370 3.819444 2.677709 11 C 3.580604 4.026237 3.474680 4.430160 3.741722 12 H 4.415413 4.939670 4.362852 5.368945 4.444779 13 H 3.533190 3.694603 3.712827 4.572752 4.232378 14 C 2.528235 2.936369 1.557663 2.166726 2.172348 15 H 3.441173 3.819443 2.166726 2.390467 2.568611 16 H 2.676091 2.677708 2.172348 2.568611 3.055212 6 7 8 9 10 6 C 0.000000 7 H 1.073461 0.000000 8 H 1.074678 1.824925 0.000000 9 C 3.580605 4.415415 3.533193 0.000000 10 H 4.026239 4.939673 3.694607 1.077389 0.000000 11 C 3.792485 4.369804 3.844117 1.316046 2.073026 12 H 4.369804 4.865221 4.234231 2.091624 2.416169 13 H 3.844116 4.234229 4.166892 2.092600 3.042760 14 C 3.474681 4.362853 3.712829 1.507669 2.195807 15 H 4.430161 5.368946 4.572753 2.131927 2.465066 16 H 3.741723 4.444780 4.232380 2.141752 3.066328 11 12 13 14 15 11 C 0.000000 12 H 1.073461 0.000000 13 H 1.074678 1.824925 0.000000 14 C 2.506157 3.486377 2.766463 0.000000 15 H 3.262957 4.153343 3.619504 1.085788 0.000000 16 H 2.656896 3.724409 2.484322 1.084371 1.751990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1375979 2.5462437 1.9273775 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9170638999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000230 0.000000 Rot= 1.000000 0.000000 -0.000146 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=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690823442 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. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-04 6.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208606 0.000714778 0.000179521 2 1 -0.000106781 0.000162032 0.000320923 3 6 0.000007120 0.000103024 -0.000020663 4 1 0.000002297 0.000001633 -0.000011722 5 1 0.000004042 -0.000003009 -0.000002561 6 6 0.000425014 -0.000776512 0.000082853 7 1 0.000048717 -0.000014462 0.000004647 8 1 0.000166693 -0.000188027 -0.000349770 9 6 -0.000207575 0.000715083 -0.000179558 10 1 0.000107019 0.000161865 -0.000320938 11 6 -0.000426133 -0.000775912 -0.000082812 12 1 -0.000048737 -0.000014392 -0.000004646 13 1 -0.000166968 -0.000187774 0.000349787 14 6 -0.000006970 0.000103038 0.000020658 15 1 -0.000002295 0.000001637 0.000011722 16 1 -0.000004047 -0.000003002 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776512 RMS 0.000267484 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 = 0.000000929 at pt 121 Maximum DWI gradient std dev = 0.409537701 at pt 247 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 = 0.31840 NET REACTION COORDINATE UP TO THIS POINT = 10.47870 # 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 1.536621 0.012308 -0.310095 2 1 0 1.804083 -0.106867 -1.346806 3 6 0 0.726081 -1.114204 0.278963 4 1 0 1.193559 -2.063192 0.033807 5 1 0 0.695897 -1.031995 1.359867 6 6 0 1.893378 1.103007 0.333536 7 1 0 2.452628 1.885008 -0.143955 8 1 0 1.636426 1.262205 1.364703 9 6 0 -1.536602 0.014536 0.310094 10 1 0 -1.804236 -0.104202 1.346811 11 6 0 -1.891787 1.105716 -0.333590 12 1 0 -2.449910 1.888546 0.143862 13 1 0 -1.634605 1.264493 -1.364765 14 6 0 -0.727686 -1.113171 -0.278908 15 1 0 -1.196529 -2.061473 -0.033705 16 1 0 -0.697383 -1.031059 -1.359816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077270 0.000000 3 C 1.507645 2.195437 0.000000 4 H 2.131586 2.471040 1.085917 0.000000 5 H 2.141531 3.067575 1.084446 1.751990 0.000000 6 C 1.315735 2.072515 2.506308 3.256440 2.654345 7 H 2.091334 2.415580 3.486416 4.147908 3.722431 8 H 2.092164 3.042162 2.766745 3.609111 2.479510 9 C 3.135177 3.730983 2.528786 3.441957 2.679795 10 H 3.730984 4.502838 2.926245 3.814236 2.666765 11 C 3.598621 4.019505 3.486617 4.438053 3.759483 12 H 4.429309 4.929526 4.372835 5.376171 4.461427 13 H 3.568890 3.702098 3.732678 4.585630 4.257783 14 C 2.528786 2.926245 1.557132 2.165989 2.172271 15 H 3.441957 3.814236 2.165989 2.391041 2.565764 16 H 2.679795 2.666765 2.172271 2.565764 3.055799 6 7 8 9 10 6 C 0.000000 7 H 1.073445 0.000000 8 H 1.074558 1.824862 0.000000 9 C 3.598622 4.429310 3.568891 0.000000 10 H 4.019507 4.929527 3.702100 1.077270 0.000000 11 C 3.843506 4.417828 3.918798 1.315735 2.072515 12 H 4.417828 4.910981 4.310557 2.091334 2.415580 13 H 3.918797 4.310556 4.260240 2.092164 3.042162 14 C 3.486618 4.372835 3.732679 1.507645 2.195437 15 H 4.438054 5.376171 4.585631 2.131586 2.471040 16 H 3.759484 4.461428 4.257784 2.141531 3.067575 11 12 13 14 15 11 C 0.000000 12 H 1.073445 0.000000 13 H 1.074558 1.824862 0.000000 14 C 2.506308 3.486416 2.766745 0.000000 15 H 3.256440 4.147908 3.609111 1.085917 0.000000 16 H 2.654345 3.722431 2.479510 1.084446 1.751990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1747743 2.5110531 1.9146771 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6939261087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000238 0.000000 Rot= 1.000000 0.000000 -0.000310 0.000000 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=4722962. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690935507 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109011 0.000446539 0.000068846 2 1 -0.000085765 0.000113956 0.000217997 3 6 0.000016659 0.000068408 -0.000051524 4 1 -0.000003707 0.000013150 -0.000012612 5 1 0.000009713 -0.000002256 -0.000015757 6 6 0.000412962 -0.000497897 0.000154093 7 1 0.000046102 -0.000011477 0.000022152 8 1 0.000137382 -0.000130885 -0.000221967 9 6 -0.000108368 0.000446706 -0.000068869 10 1 0.000085932 0.000113825 -0.000218012 11 6 -0.000413679 -0.000497319 -0.000154067 12 1 -0.000046119 -0.000011412 -0.000022152 13 1 -0.000137574 -0.000130679 0.000221984 14 6 -0.000016559 0.000068436 0.000051520 15 1 0.000003726 0.000013145 0.000012611 16 1 -0.000009716 -0.000002241 0.000015757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497897 RMS 0.000185114 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 = 0.000000749 at pt 121 Maximum DWI gradient std dev = 0.423343130 at pt 223 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 = 0.31867 NET REACTION COORDINATE UP TO THIS POINT = 10.79737 # 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 1.535208 0.018198 -0.311048 2 1 0 1.780811 -0.086913 -1.355049 3 6 0 0.726895 -1.110893 0.276072 4 1 0 1.194318 -2.058590 0.025313 5 1 0 0.701182 -1.033115 1.357503 6 6 0 1.916856 1.094306 0.343431 7 1 0 2.474979 1.878103 -0.132400 8 1 0 1.682705 1.239219 1.382558 9 6 0 -1.535181 0.020425 0.311047 10 1 0 -1.780935 -0.084281 1.355053 11 6 0 -1.915278 1.097049 -0.343485 12 1 0 -2.472271 1.881672 0.132307 13 1 0 -1.680917 1.241574 -1.382619 14 6 0 -0.728494 -1.109859 -0.276017 15 1 0 -1.197281 -2.056869 -0.025212 16 1 0 -0.702670 -1.032172 -1.357452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077639 0.000000 3 C 1.507624 2.195411 0.000000 4 H 2.131290 2.477274 1.086045 0.000000 5 H 2.141243 3.069011 1.084529 1.752002 0.000000 6 C 1.316057 2.073312 2.506681 3.250234 2.651816 7 H 2.091490 2.416201 3.486653 4.142767 3.720397 8 H 2.093071 3.043475 2.767835 3.599470 2.475382 9 C 3.132778 3.712573 2.529444 3.442979 2.684462 10 H 3.712573 4.475565 2.916734 3.810279 2.657291 11 C 3.615360 4.010748 3.498562 4.445633 3.778469 12 H 4.441733 4.916936 4.383010 5.383400 4.479721 13 H 3.603939 3.707991 3.752721 4.597861 4.284492 14 C 2.529444 2.916734 1.556586 2.165201 2.172154 15 H 3.442979 3.810279 2.165201 2.392133 2.562057 16 H 2.684462 2.657291 2.172154 2.562057 3.056432 6 7 8 9 10 6 C 0.000000 7 H 1.073431 0.000000 8 H 1.074993 1.825094 0.000000 9 C 3.615361 4.441734 3.603940 0.000000 10 H 4.010749 4.916937 3.707993 1.077639 0.000000 11 C 3.893214 4.464186 3.993109 1.316057 2.073312 12 H 4.464186 4.954328 4.386308 2.091490 2.416201 13 H 3.993108 4.386307 4.354327 2.093071 3.043475 14 C 3.498563 4.383011 3.752722 1.507624 2.195411 15 H 4.445634 5.383400 4.597862 2.131290 2.477274 16 H 3.778469 4.479721 4.284493 2.141243 3.069011 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074993 1.825094 0.000000 14 C 2.506681 3.486653 2.767835 0.000000 15 H 3.250234 4.142768 3.599470 1.086045 0.000000 16 H 2.651816 3.720397 2.475382 1.084529 1.752002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2105868 2.4776650 1.9024005 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4558139900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000272 0.000000 Rot= 1.000000 0.000000 -0.000230 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691034012 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242792 0.000762295 0.000158728 2 1 -0.000117266 0.000185426 0.000483973 3 6 0.000022271 0.000034173 -0.000054636 4 1 -0.000012273 0.000023081 -0.000011207 5 1 0.000012550 -0.000006565 -0.000037649 6 6 0.000206192 -0.000780626 0.000089957 7 1 0.000036684 -0.000005770 0.000026450 8 1 0.000161551 -0.000212412 -0.000515775 9 6 -0.000241695 0.000762644 -0.000158764 10 1 0.000117536 0.000185237 -0.000483992 11 6 -0.000207316 -0.000780337 -0.000089920 12 1 -0.000036692 -0.000005718 -0.000026450 13 1 -0.000161860 -0.000212157 0.000515796 14 6 -0.000022221 0.000034209 0.000054634 15 1 0.000012306 0.000023064 0.000011206 16 1 -0.000012560 -0.000006545 0.000037649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780626 RMS 0.000285336 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 = 0.000001441 at pt 127 Maximum DWI gradient std dev = 0.790303891 at pt 141 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 = 0.31872 NET REACTION COORDINATE UP TO THIS POINT = 11.11609 # 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 1.533909 0.024513 -0.311265 2 1 0 1.758455 -0.065623 -1.361384 3 6 0 0.727760 -1.107629 0.273004 4 1 0 1.195129 -2.053759 0.015781 5 1 0 0.706730 -1.035214 1.354978 6 6 0 1.939983 1.085186 0.353619 7 1 0 2.497432 1.870937 -0.119745 8 1 0 1.727915 1.214853 1.399514 9 6 0 -1.533872 0.026737 0.311264 10 1 0 -1.758548 -0.063023 1.361387 11 6 0 -1.938418 1.087962 -0.353672 12 1 0 -2.494735 1.874538 0.119652 13 1 0 -1.726163 1.217271 -1.399574 14 6 0 -0.729354 -1.106593 -0.272950 15 1 0 -1.198086 -2.052037 -0.015679 16 1 0 -0.708221 -1.034263 -1.354927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077634 0.000000 3 C 1.507645 2.195298 0.000000 4 H 2.130949 2.483265 1.086168 0.000000 5 H 2.140937 3.069992 1.084598 1.751975 0.000000 6 C 1.316053 2.073294 2.506875 3.243751 2.649478 7 H 2.091493 2.416200 3.486811 4.137343 3.718486 8 H 2.093159 3.043536 2.768259 3.589207 2.471357 9 C 3.130307 3.694008 2.530460 3.444303 2.690238 10 H 3.694008 4.447786 2.908179 3.807610 2.650056 11 C 3.631773 4.001638 3.510249 4.452642 3.797917 12 H 4.454015 4.903806 4.393326 5.390492 4.499119 13 H 3.638015 3.713467 3.771527 4.608342 4.310478 14 C 2.530460 2.908179 1.556036 2.164284 2.172000 15 H 3.444303 3.807610 2.164284 2.393423 2.557529 16 H 2.690238 2.650055 2.172000 2.557529 3.057069 6 7 8 9 10 6 C 0.000000 7 H 1.073419 0.000000 8 H 1.075027 1.825035 0.000000 9 C 3.631773 4.454016 3.638016 0.000000 10 H 4.001639 4.903807 3.713468 1.077634 0.000000 11 C 3.942367 4.510492 4.065927 1.316053 2.073294 12 H 4.510492 4.997905 4.461390 2.091493 2.416200 13 H 4.065926 4.461389 4.445847 2.093159 3.043536 14 C 3.510249 4.393326 3.771528 1.507645 2.195298 15 H 4.452643 5.390493 4.608343 2.130949 2.483265 16 H 3.797917 4.499119 4.310478 2.140937 3.069992 11 12 13 14 15 11 C 0.000000 12 H 1.073419 0.000000 13 H 1.075027 1.825035 0.000000 14 C 2.506875 3.486811 2.768259 0.000000 15 H 3.243751 4.137343 3.589207 1.086168 0.000000 16 H 2.649478 3.718486 2.471357 1.084598 1.751975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2494196 2.4451510 1.8901787 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2388906223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000380 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691126952 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-04 5.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-06 3.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.37D-09. 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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233226 0.000762342 0.000183865 2 1 -0.000114648 0.000178826 0.000475432 3 6 0.000024269 0.000020812 -0.000037883 4 1 -0.000017985 0.000029238 -0.000002484 5 1 0.000009251 -0.000007234 -0.000047121 6 6 0.000150396 -0.000774554 0.000071363 7 1 0.000015235 -0.000003139 0.000017546 8 1 0.000139032 -0.000206605 -0.000513757 9 6 -0.000232132 0.000762681 -0.000183909 10 1 0.000114906 0.000178638 -0.000475441 11 6 -0.000151508 -0.000774351 -0.000071317 12 1 -0.000015240 -0.000003118 -0.000017545 13 1 -0.000139331 -0.000206381 0.000513768 14 6 -0.000024239 0.000020850 0.000037881 15 1 0.000018027 0.000029212 0.000002483 16 1 -0.000009261 -0.000007218 0.000047121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774554 RMS 0.000281418 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 = 0.000001255 at pt 167 Maximum DWI gradient std dev = 0.642231508 at pt 235 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 1.533188 0.024941 -0.311165 2 1 0 1.756458 -0.063942 -1.360995 3 6 0 0.727771 -1.107782 0.272946 4 1 0 1.195331 -2.053678 0.015413 5 1 0 0.706819 -1.035665 1.354889 6 6 0 1.939478 1.084932 0.353289 7 1 0 2.495823 1.871377 -0.120200 8 1 0 1.728525 1.213362 1.398826 9 6 0 -1.533150 0.027165 0.311163 10 1 0 -1.756549 -0.061345 1.360998 11 6 0 -1.937913 1.087706 -0.353343 12 1 0 -2.493125 1.874976 0.120108 13 1 0 -1.726775 1.215782 -1.398886 14 6 0 -0.729365 -1.106746 -0.272891 15 1 0 -1.198287 -2.051956 -0.015311 16 1 0 -0.708310 -1.034713 -1.354838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076983 0.000000 3 C 1.507629 2.194894 0.000000 4 H 2.131070 2.483629 1.086120 0.000000 5 H 2.140912 3.069529 1.084546 1.751911 0.000000 6 C 1.315352 2.071757 2.506528 3.243268 2.649449 7 H 2.091042 2.414889 3.486540 4.137116 3.718510 8 H 2.091547 3.041200 2.767097 3.587713 2.470614 9 C 3.128854 3.691332 2.530084 3.444123 2.690062 10 H 3.691333 4.444149 2.907013 3.807043 2.649059 11 C 3.630398 3.998754 3.509740 4.452134 3.797548 12 H 4.451945 4.900206 4.392535 5.389804 4.498461 13 H 3.637113 3.711070 3.770777 4.607419 4.309834 14 C 2.530084 2.907013 1.556015 2.164314 2.171945 15 H 3.444123 3.807043 2.164314 2.393815 2.557289 16 H 2.690062 2.649059 2.171945 2.557289 3.056994 6 7 8 9 10 6 C 0.000000 7 H 1.073410 0.000000 8 H 1.074311 1.824602 0.000000 9 C 3.630398 4.451945 3.637114 0.000000 10 H 3.998755 4.900206 3.711071 1.076983 0.000000 11 C 3.941256 4.508493 4.065545 1.315352 2.071757 12 H 4.508493 4.994733 4.460401 2.091042 2.414889 13 H 4.065544 4.460400 4.445930 2.091547 3.041200 14 C 3.509740 4.392535 3.770778 1.507629 2.194894 15 H 4.452134 5.389804 4.607419 2.131070 2.483629 16 H 3.797548 4.498461 4.309834 2.140912 3.069529 11 12 13 14 15 11 C 0.000000 12 H 1.073410 0.000000 13 H 1.074311 1.824602 0.000000 14 C 2.506528 3.486540 2.767097 0.000000 15 H 3.243268 4.137116 3.587713 1.086120 0.000000 16 H 2.649449 3.718510 2.470614 1.084546 1.751911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2505898 2.4467934 1.8911196 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2921532624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000077 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691130285 A.U. after 8 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059050 0.000141331 -0.000013401 2 1 -0.000045269 0.000041122 -0.000010905 3 6 0.000020882 0.000054929 -0.000072898 4 1 0.000002184 0.000008297 -0.000018951 5 1 0.000011030 -0.000005876 -0.000005278 6 6 0.000441173 -0.000184631 0.000197327 7 1 0.000032029 -0.000010416 0.000020735 8 1 0.000078558 -0.000045103 0.000027606 9 6 0.000059256 0.000141248 0.000013395 10 1 0.000045329 0.000041058 0.000010903 11 6 -0.000441440 -0.000184005 -0.000197318 12 1 -0.000032044 -0.000010370 -0.000020734 13 1 -0.000078623 -0.000044991 -0.000027604 14 6 -0.000020803 0.000054964 0.000072895 15 1 -0.000002172 0.000008301 0.000018951 16 1 -0.000011039 -0.000005859 0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441440 RMS 0.000114578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000169 Magnitude of corrector gradient = 0.0007949632 Magnitude of analytic gradient = 0.0007938229 Magnitude of difference = 0.0000065371 Angle between gradients (degrees)= 0.4643 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001537 at pt 155 Maximum DWI gradient std dev = 0.873312848 at pt 210 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 = 0.31857 NET REACTION COORDINATE UP TO THIS POINT = 11.43465 # OF POINTS ALONG THE PATH = 36 # 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 1.530650 0.031934 -0.311890 2 1 0 1.731181 -0.040299 -1.368004 3 6 0 0.728891 -1.104980 0.269121 4 1 0 1.196560 -2.048803 0.003718 5 1 0 0.713693 -1.039271 1.351660 6 6 0 1.961624 1.075729 0.363286 7 1 0 2.515757 1.865238 -0.107677 8 1 0 1.774206 1.187271 1.415718 9 6 0 -1.530603 0.034154 0.311888 10 1 0 -1.731238 -0.037738 1.368005 11 6 0 -1.960073 1.078535 -0.363339 12 1 0 -2.513067 1.868865 0.107584 13 1 0 -1.772494 1.189755 -1.415777 14 6 0 -0.730482 -1.103943 -0.269066 15 1 0 -1.199510 -2.047078 -0.003617 16 1 0 -0.715189 -1.038309 -1.351608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077407 0.000000 3 C 1.507636 2.195065 0.000000 4 H 2.130890 2.490287 1.086257 0.000000 5 H 2.140630 3.070797 1.084638 1.751931 0.000000 6 C 1.315716 2.072676 2.506789 3.236867 2.647156 7 H 2.091206 2.415586 3.486698 4.131877 3.716621 8 H 2.092547 3.042677 2.767993 3.577652 2.467039 9 C 3.124160 3.669716 2.530764 3.445446 2.696336 10 H 3.669716 4.412946 2.898066 3.804952 2.642162 11 C 3.644608 3.985786 3.521118 4.458621 3.817767 12 H 4.461158 4.882203 4.402289 5.396318 4.518513 13 H 3.670133 3.713631 3.789673 4.617197 4.336864 14 C 2.530764 2.898066 1.555447 2.163484 2.171768 15 H 3.445446 3.804952 2.163484 2.396082 2.552018 16 H 2.696336 2.642162 2.171768 2.552018 3.057673 6 7 8 9 10 6 C 0.000000 7 H 1.073403 0.000000 8 H 1.074793 1.824902 0.000000 9 C 3.644608 4.461158 3.670134 0.000000 10 H 3.985787 4.882204 3.713632 1.077407 0.000000 11 C 3.988446 4.551628 4.137839 1.315716 2.072676 12 H 4.551628 5.033431 4.533928 2.091206 2.415586 13 H 4.137838 4.533928 4.538332 2.092547 3.042677 14 C 3.521118 4.402289 3.789673 1.507636 2.195065 15 H 4.458622 5.396318 4.617197 2.130890 2.490287 16 H 3.817767 4.518514 4.336864 2.140630 3.070797 11 12 13 14 15 11 C 0.000000 12 H 1.073403 0.000000 13 H 1.074793 1.824902 0.000000 14 C 2.506789 3.486698 2.767993 0.000000 15 H 3.236868 4.131877 3.577652 1.086257 0.000000 16 H 2.647156 3.716621 2.467039 1.084638 1.751931 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2881002 2.4170619 1.8799574 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0836263987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000300 0.000000 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691216208 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114952 0.000451665 0.000070396 2 1 -0.000080474 0.000115104 0.000305024 3 6 0.000023725 0.000022379 -0.000061893 4 1 -0.000011538 0.000025100 -0.000011304 5 1 0.000013363 -0.000005773 -0.000034619 6 6 0.000227575 -0.000470392 0.000128877 7 1 0.000027052 -0.000007659 0.000033432 8 1 0.000111919 -0.000130729 -0.000311166 9 6 -0.000114302 0.000451832 -0.000070419 10 1 0.000080640 0.000114974 -0.000305035 11 6 -0.000228251 -0.000470074 -0.000128854 12 1 -0.000027064 -0.000007622 -0.000033432 13 1 -0.000112108 -0.000130554 0.000311178 14 6 -0.000023692 0.000022417 0.000061892 15 1 0.000011574 0.000025084 0.000011303 16 1 -0.000013372 -0.000005752 0.000034620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470392 RMS 0.000177970 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 = 0.000001005 at pt 158 Maximum DWI gradient std dev = 0.624154589 at pt 144 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 = 0.31878 NET REACTION COORDINATE UP TO THIS POINT = 11.75343 # 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 1.527801 0.039294 -0.312087 2 1 0 1.705309 -0.015255 -1.373779 3 6 0 0.730013 -1.102307 0.265256 4 1 0 1.197896 -2.043793 -0.008515 5 1 0 0.720622 -1.043552 1.348356 6 6 0 1.983259 1.066274 0.373428 7 1 0 2.534900 1.859268 -0.094586 8 1 0 1.819687 1.159851 1.432049 9 6 0 -1.527743 0.041510 0.312085 10 1 0 -1.705329 -0.012731 1.373780 11 6 0 -1.981721 1.069110 -0.373481 12 1 0 -2.532219 1.862922 0.094494 13 1 0 -1.818014 1.162400 -1.432106 14 6 0 -0.731600 -1.101267 -0.265201 15 1 0 -1.200839 -2.042065 0.008616 16 1 0 -0.722124 -1.042580 -1.348304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077810 0.000000 3 C 1.507661 2.195295 0.000000 4 H 2.130785 2.497275 1.086398 0.000000 5 H 2.140365 3.071973 1.084733 1.751962 0.000000 6 C 1.316078 2.073570 2.507004 3.230354 2.645014 7 H 2.091378 2.416276 3.486836 4.126605 3.714842 8 H 2.093527 3.044113 2.768782 3.567237 2.463723 9 C 3.118644 3.646640 2.531397 3.446793 2.703028 10 H 3.646640 4.379673 2.889099 3.803244 2.635996 11 C 3.658010 3.971226 3.532215 4.464676 3.838062 12 H 4.469305 4.862100 4.411791 5.402480 4.538803 13 H 3.702741 3.715384 3.808199 4.626230 4.363699 14 C 2.531397 2.889099 1.554895 2.162683 2.171600 15 H 3.446793 3.803244 2.162683 2.398797 2.546359 16 H 2.703028 2.635996 2.171600 2.546359 3.058348 6 7 8 9 10 6 C 0.000000 7 H 1.073399 0.000000 8 H 1.075262 1.825192 0.000000 9 C 3.658010 4.469305 3.702741 0.000000 10 H 3.971226 4.862100 3.715385 1.077810 0.000000 11 C 4.034718 4.593691 4.209380 1.316078 2.073570 12 H 4.593691 5.070647 4.606783 2.091378 2.416276 13 H 4.209379 4.606782 4.629931 2.093527 3.044113 14 C 3.532215 4.411791 3.808199 1.507661 2.195295 15 H 4.464676 5.402480 4.626230 2.130785 2.497275 16 H 3.838062 4.538803 4.363699 2.140365 3.071973 11 12 13 14 15 11 C 0.000000 12 H 1.073399 0.000000 13 H 1.075262 1.825192 0.000000 14 C 2.507004 3.486836 2.768782 0.000000 15 H 3.230354 4.126605 3.567237 1.086398 0.000000 16 H 2.645014 3.714842 2.463723 1.084733 1.751962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3271461 2.3886782 1.8691466 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8878429563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000331 0.000000 Rot= 1.000000 0.000000 -0.000208 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691294508 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278856 0.000751384 0.000159470 2 1 -0.000096682 0.000171123 0.000613436 3 6 0.000028575 -0.000011178 -0.000055887 4 1 -0.000027223 0.000046149 -0.000001935 5 1 0.000015576 -0.000005409 -0.000069541 6 6 0.000039265 -0.000749263 0.000066011 7 1 0.000019454 -0.000005444 0.000044282 8 1 0.000120478 -0.000197633 -0.000648070 9 6 -0.000277774 0.000751781 -0.000159508 10 1 0.000096929 0.000170955 -0.000613448 11 6 -0.000040343 -0.000749212 -0.000065973 12 1 -0.000019462 -0.000005418 -0.000044281 13 1 -0.000120764 -0.000197428 0.000648083 14 6 -0.000028591 -0.000011134 0.000055888 15 1 0.000027289 0.000046109 0.000001933 16 1 -0.000015583 -0.000005383 0.000069541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751781 RMS 0.000298468 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 = 0.000001732 at pt 159 Maximum DWI gradient std dev = 0.982824904 at pt 208 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 = 0.31876 NET REACTION COORDINATE UP TO THIS POINT = 12.07219 # 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 1.525584 0.046734 -0.311214 2 1 0 1.681505 0.009961 -1.376956 3 6 0 0.731015 -1.099413 0.261660 4 1 0 1.199015 -2.038472 -0.020529 5 1 0 0.727040 -1.047944 1.345211 6 6 0 2.005065 1.056371 0.383643 7 1 0 2.555288 1.852468 -0.080711 8 1 0 1.863985 1.131845 1.446884 9 6 0 -1.525516 0.048947 0.311211 10 1 0 -1.681489 0.012451 1.376955 11 6 0 -2.003541 1.059239 -0.383696 12 1 0 -2.552617 1.856150 0.080620 13 1 0 -1.862352 1.134457 -1.446940 14 6 0 -0.732598 -1.098372 -0.261606 15 1 0 -1.201950 -2.036742 0.020629 16 1 0 -0.728549 -1.046963 -1.345159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077715 0.000000 3 C 1.507706 2.195268 0.000000 4 H 2.130547 2.503751 1.086502 0.000000 5 H 2.140032 3.072517 1.084780 1.751899 0.000000 6 C 1.316091 2.073493 2.507087 3.223526 2.643124 7 H 2.091434 2.416315 3.486946 4.120984 3.713238 8 H 2.093535 3.044010 2.768914 3.556177 2.460581 9 C 3.113941 3.624419 2.532413 3.448251 2.710412 10 H 3.624419 4.346695 2.881024 3.802177 2.631816 11 C 3.672213 3.958171 3.543171 4.470355 3.858162 12 H 4.478756 4.843628 4.421580 5.408610 4.559508 13 H 3.735121 3.718644 3.825577 4.634015 4.389070 14 C 2.532413 2.881024 1.554339 2.161721 2.171393 15 H 3.448251 3.802177 2.161721 2.401319 2.540323 16 H 2.710412 2.631816 2.171393 2.540323 3.058894 6 7 8 9 10 6 C 0.000000 7 H 1.073379 0.000000 8 H 1.075212 1.825033 0.000000 9 C 3.672213 4.478756 3.735121 0.000000 10 H 3.958171 4.843629 3.718644 1.077715 0.000000 11 C 4.081390 4.637234 4.279492 1.316091 2.073493 12 H 4.637234 5.110454 4.679495 2.091434 2.416315 13 H 4.279492 4.679494 4.718030 2.093535 3.044010 14 C 3.543171 4.421580 3.825577 1.507706 2.195268 15 H 4.470355 5.408610 4.634015 2.130547 2.503751 16 H 3.858162 4.559508 4.389070 2.140032 3.072517 11 12 13 14 15 11 C 0.000000 12 H 1.073379 0.000000 13 H 1.075212 1.825033 0.000000 14 C 2.507087 3.486946 2.768914 0.000000 15 H 3.223526 4.120984 3.556177 1.086502 0.000000 16 H 2.643124 3.713238 2.460581 1.084780 1.751899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3708822 2.3600273 1.8578313 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7068889292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000489 0.000000 Rot= 1.000000 0.000000 -0.000030 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691370107 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-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= 8.05D-04 5.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277782 0.000739658 0.000204652 2 1 -0.000084793 0.000157628 0.000549132 3 6 0.000028900 -0.000010059 -0.000027867 4 1 -0.000028491 0.000045296 0.000010130 5 1 0.000008162 -0.000003720 -0.000067201 6 6 0.000001505 -0.000742852 0.000024640 7 1 0.000001713 -0.000001633 0.000021527 8 1 0.000091490 -0.000184528 -0.000590290 9 6 -0.000276717 0.000740048 -0.000204689 10 1 0.000085020 0.000157479 -0.000549140 11 6 -0.000002575 -0.000742851 -0.000024602 12 1 -0.000001715 -0.000001631 -0.000021527 13 1 -0.000091756 -0.000184367 0.000590299 14 6 -0.000028914 -0.000010016 0.000027867 15 1 0.000028556 0.000045254 -0.000010133 16 1 -0.000008167 -0.000003705 0.000067201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742852 RMS 0.000285246 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 = 0.000001393 at pt 209 Maximum DWI gradient std dev = 0.788638061 at pt 306 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 1.524728 0.047168 -0.311109 2 1 0 1.679085 0.011785 -1.376391 3 6 0 0.731017 -1.099607 0.261620 4 1 0 1.199226 -2.038404 -0.020776 5 1 0 0.727090 -1.048334 1.345101 6 6 0 2.004431 1.056163 0.383148 7 1 0 2.553323 1.853094 -0.081312 8 1 0 1.864725 1.130261 1.445867 9 6 0 -1.524658 0.049380 0.311107 10 1 0 -1.679066 0.014271 1.376390 11 6 0 -2.002908 1.059030 -0.383200 12 1 0 -2.550651 1.856774 0.081221 13 1 0 -1.863095 1.132874 -1.445923 14 6 0 -0.732600 -1.098566 -0.261565 15 1 0 -1.202160 -2.036674 0.020876 16 1 0 -0.728599 -1.047353 -1.345049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076988 0.000000 3 C 1.507677 2.194790 0.000000 4 H 2.130694 2.504242 1.086419 0.000000 5 H 2.139950 3.071915 1.084701 1.751790 0.000000 6 C 1.315362 2.071847 2.506730 3.223020 2.643079 7 H 2.090976 2.414941 3.486667 4.120801 3.713229 8 H 2.091807 3.041479 2.767679 3.554486 2.459806 9 C 3.112220 3.621192 2.531933 3.447975 2.710071 10 H 3.621192 4.342233 2.879572 3.801330 2.630531 11 C 3.670596 3.954772 3.542576 4.469799 3.857576 12 H 4.476305 4.839347 4.420642 5.407808 4.558578 13 H 3.734153 3.716008 3.824799 4.633126 4.388228 14 C 2.531933 2.879572 1.554315 2.161764 2.171311 15 H 3.447975 3.801330 2.161764 2.401747 2.540155 16 H 2.710071 2.630531 2.171311 2.540155 3.058748 6 7 8 9 10 6 C 0.000000 7 H 1.073361 0.000000 8 H 1.074421 1.824536 0.000000 9 C 3.670596 4.476305 3.734154 0.000000 10 H 3.954772 4.839348 3.716009 1.076988 0.000000 11 C 4.079959 4.634751 4.278919 1.315362 2.071847 12 H 4.634751 5.106562 4.678208 2.090976 2.414941 13 H 4.278919 4.678208 4.717955 2.091807 3.041479 14 C 3.542576 4.420642 3.824799 1.507677 2.194790 15 H 4.469799 5.407808 4.633126 2.130694 2.504242 16 H 3.857576 4.558578 4.388228 2.139950 3.071915 11 12 13 14 15 11 C 0.000000 12 H 1.073361 0.000000 13 H 1.074421 1.824536 0.000000 14 C 2.506730 3.486667 2.767679 0.000000 15 H 3.223020 4.120801 3.554486 1.086419 0.000000 16 H 2.643079 3.713229 2.459806 1.084701 1.751790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3720003 2.3619485 1.8588976 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7668155840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000060 0.000000 Rot= 1.000000 0.000000 -0.000101 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691373995 A.U. after 8 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062806 0.000131239 0.000005536 2 1 -0.000039186 0.000038478 -0.000003211 3 6 0.000018364 0.000039189 -0.000065534 4 1 0.000002074 0.000007438 -0.000017934 5 1 0.000009795 -0.000007281 -0.000005108 6 6 0.000334553 -0.000159975 0.000150474 7 1 0.000022629 -0.000008079 0.000017671 8 1 0.000062760 -0.000041259 0.000017292 9 6 0.000062995 0.000131149 -0.000005542 10 1 0.000039241 0.000038422 0.000003209 11 6 -0.000334784 -0.000159500 -0.000150466 12 1 -0.000022641 -0.000008047 -0.000017671 13 1 -0.000062819 -0.000041169 -0.000017290 14 6 -0.000018308 0.000039219 0.000065532 15 1 -0.000002063 0.000007442 0.000017934 16 1 -0.000009806 -0.000007266 0.000005109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334784 RMS 0.000090816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000275 Magnitude of corrector gradient = 0.0006309953 Magnitude of analytic gradient = 0.0006291897 Magnitude of difference = 0.0000093195 Angle between gradients (degrees)= 0.8314 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001761 at pt 189 Maximum DWI gradient std dev = 1.027561530 at pt 276 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 = 0.31857 NET REACTION COORDINATE UP TO THIS POINT = 12.39076 # OF POINTS ALONG THE PATH = 39 # 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 1.521543 0.055093 -0.310827 2 1 0 1.652790 0.038619 -1.380117 3 6 0 0.732193 -1.096947 0.257486 4 1 0 1.200603 -2.032986 -0.034113 5 1 0 0.734449 -1.053465 1.341404 6 6 0 2.025648 1.046229 0.392562 7 1 0 2.571825 1.847037 -0.068428 8 1 0 1.909753 1.101137 1.459818 9 6 0 -1.521462 0.057300 0.310824 10 1 0 -1.652733 0.041068 1.380115 11 6 0 -2.024139 1.049126 -0.392614 12 1 0 -2.569162 1.850742 0.068336 13 1 0 -1.908165 1.103814 -1.459873 14 6 0 -0.733772 -1.095904 -0.257432 15 1 0 -1.203530 -2.031253 0.034213 16 1 0 -0.735965 -1.052472 -1.341352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077441 0.000000 3 C 1.507730 2.195166 0.000000 4 H 2.130645 2.511523 1.086557 0.000000 5 H 2.139692 3.072893 1.084792 1.751801 0.000000 6 C 1.315762 2.072847 2.506886 3.216258 2.641252 7 H 2.091150 2.415684 3.486762 4.115338 3.711669 8 H 2.092868 3.043058 2.768361 3.543649 2.457167 9 C 3.105854 3.596596 2.532606 3.449335 2.717540 10 H 3.596596 4.306433 2.871105 3.800429 2.626430 11 C 3.683293 3.939047 3.553256 4.475143 3.877824 12 H 4.483523 4.817331 4.429853 5.413406 4.579188 13 H 3.766035 3.717715 3.842416 4.640770 4.414115 14 C 2.532606 2.871105 1.553768 2.160972 2.171117 15 H 3.449335 3.800429 2.160972 2.405104 2.533886 16 H 2.717540 2.626430 2.171117 2.533886 3.059297 6 7 8 9 10 6 C 0.000000 7 H 1.073365 0.000000 8 H 1.074933 1.824895 0.000000 9 C 3.683293 4.483523 3.766035 0.000000 10 H 3.939047 4.817332 3.717715 1.077441 0.000000 11 C 4.125202 4.675964 4.348531 1.315762 2.072847 12 H 4.675964 5.142807 4.749612 2.091150 2.415684 13 H 4.348531 4.749611 4.806361 2.092868 3.043058 14 C 3.553256 4.429853 3.842416 1.507730 2.195166 15 H 4.475143 5.413406 4.640770 2.130645 2.511523 16 H 3.877824 4.579188 4.414115 2.139692 3.072893 11 12 13 14 15 11 C 0.000000 12 H 1.073365 0.000000 13 H 1.074933 1.824895 0.000000 14 C 2.506886 3.486762 2.768361 0.000000 15 H 3.216259 4.115338 3.543649 1.086557 0.000000 16 H 2.641252 3.711669 2.457167 1.084792 1.751801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4152459 2.3352642 1.8482836 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5848073786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000332 0.000000 Rot= 1.000000 0.000000 -0.000271 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722793. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691442131 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138010 0.000422711 0.000080326 2 1 -0.000055422 0.000095125 0.000350769 3 6 0.000021252 0.000005430 -0.000050121 4 1 -0.000015090 0.000030565 -0.000005331 5 1 0.000011808 -0.000003980 -0.000041192 6 6 0.000111930 -0.000432321 0.000084127 7 1 0.000017821 -0.000008241 0.000036631 8 1 0.000075191 -0.000109507 -0.000358670 9 6 -0.000137402 0.000422907 -0.000080347 10 1 0.000055559 0.000095029 -0.000350776 11 6 -0.000112552 -0.000432165 -0.000084106 12 1 -0.000017833 -0.000008217 -0.000036631 13 1 -0.000075349 -0.000109382 0.000358678 14 6 -0.000021244 0.000005463 0.000050121 15 1 0.000015133 0.000030543 0.000005329 16 1 -0.000011814 -0.000003961 0.000041193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432321 RMS 0.000170771 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 = 0.000001133 at pt 192 Maximum DWI gradient std dev = 0.779162470 at pt 212 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 = 0.31873 NET REACTION COORDINATE UP TO THIS POINT = 12.70949 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518331 0.063204 -0.309820 2 1 0 1.626493 0.066272 -1.382209 3 6 0 0.733278 -1.094265 0.253584 4 1 0 1.201973 -2.027402 -0.047217 5 1 0 0.741393 -1.058750 1.337856 6 6 0 2.046614 1.036044 0.402044 7 1 0 2.590098 1.840886 -0.055093 8 1 0 1.954539 1.071074 1.472918 9 6 0 -1.518239 0.065407 0.309817 10 1 0 -1.626396 0.068683 1.382206 11 6 0 -2.045120 1.038971 -0.402095 12 1 0 -2.587444 1.844617 0.055002 13 1 0 -1.952994 1.073815 -1.472971 14 6 0 -0.734853 -1.093220 -0.253530 15 1 0 -1.204892 -2.025667 0.047318 16 1 0 -0.742917 -1.057748 -1.337804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077834 0.000000 3 C 1.507803 2.195564 0.000000 4 H 2.130652 2.519106 1.086693 0.000000 5 H 2.139451 3.073733 1.084884 1.751813 0.000000 6 C 1.316150 2.073769 2.507012 3.209355 2.639604 7 H 2.091345 2.416408 3.486858 4.109819 3.710244 8 H 2.093856 3.044502 2.768925 3.532382 2.454815 9 C 3.099147 3.571035 2.533244 3.450634 2.725166 10 H 3.571035 4.268874 2.862568 3.799539 2.622880 11 C 3.695784 3.922692 3.563721 4.480200 3.897758 12 H 4.490425 4.794305 4.438881 5.418733 4.599611 13 H 3.797941 3.719692 3.859744 4.648025 4.439404 14 C 2.533244 2.862568 1.553246 2.160221 2.170945 15 H 3.450634 3.799539 2.160221 2.408721 2.527537 16 H 2.725166 2.622880 2.170945 2.527537 3.059793 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.075396 1.825202 0.000000 9 C 3.695784 4.490426 3.797941 0.000000 10 H 3.922692 4.794305 3.719693 1.077834 0.000000 11 C 4.170005 4.716856 4.417463 1.316150 2.073769 12 H 4.716856 5.178715 4.820630 2.091345 2.416408 13 H 4.417463 4.820630 4.893576 2.093856 3.044502 14 C 3.563721 4.438881 3.859744 1.507803 2.195564 15 H 4.480200 5.418733 4.648025 2.130652 2.519106 16 H 3.897758 4.599611 4.439404 2.139451 3.073733 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.075396 1.825202 0.000000 14 C 2.507012 3.486858 2.768925 0.000000 15 H 3.209355 4.109819 3.532382 1.086693 0.000000 16 H 2.639604 3.710244 2.454815 1.084884 1.751813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4609924 2.3093173 1.8377245 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4110577922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000370 0.000000 Rot= 1.000000 0.000000 -0.000171 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691501383 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320783 0.000703179 0.000171815 2 1 -0.000049108 0.000129156 0.000666154 3 6 0.000027382 -0.000028933 -0.000041198 4 1 -0.000032736 0.000055879 0.000008130 5 1 0.000013217 -0.000001074 -0.000080343 6 6 -0.000087439 -0.000696552 0.000012169 7 1 0.000010025 -0.000008547 0.000048991 8 1 0.000058367 -0.000153296 -0.000701398 9 6 -0.000319771 0.000703633 -0.000171850 10 1 0.000049294 0.000129052 -0.000666161 11 6 0.000086437 -0.000696678 -0.000012135 12 1 -0.000010038 -0.000008535 -0.000048990 13 1 -0.000058588 -0.000153177 0.000701406 14 6 -0.000027424 -0.000028892 0.000041199 15 1 0.000032817 0.000055832 -0.000008133 16 1 -0.000013218 -0.000001051 0.000080343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703633 RMS 0.000297092 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 = 0.000001820 at pt 191 Maximum DWI gradient std dev = 1.122925613 at pt 275 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 = 0.31873 NET REACTION COORDINATE UP TO THIS POINT = 13.02823 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516186 0.071133 -0.307467 2 1 0 1.603302 0.093246 -1.381392 3 6 0 0.734130 -1.091181 0.250305 4 1 0 1.202993 -2.021493 -0.059138 5 1 0 0.747216 -1.063537 1.334780 6 6 0 2.068032 1.025363 0.411739 7 1 0 2.610361 1.833482 -0.040903 8 1 0 1.997811 1.040945 1.484626 9 6 0 -1.516082 0.073332 0.307463 10 1 0 -1.603167 0.095623 1.381388 11 6 0 -2.066553 1.028320 -0.411789 12 1 0 -2.607717 1.837241 0.040812 13 1 0 -1.996309 1.043749 -1.484677 14 6 0 -0.735701 -1.090135 -0.250251 15 1 0 -1.205904 -2.019755 0.059238 16 1 0 -0.748747 -1.062526 -1.334727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077680 0.000000 3 C 1.507877 2.195624 0.000000 4 H 2.130455 2.526009 1.086769 0.000000 5 H 2.139103 3.073861 1.084905 1.751690 0.000000 6 C 1.316186 2.073676 2.507013 3.202085 2.638193 7 H 2.091447 2.416505 3.486932 4.103882 3.708979 8 H 2.093824 3.044311 2.768826 3.520436 2.452608 9 C 3.093992 3.547279 2.534326 3.451964 2.733197 10 H 3.547279 4.232541 2.854962 3.798925 2.621092 11 C 3.709866 3.909263 3.574141 4.485048 3.917099 12 H 4.499668 4.774607 4.448313 5.424144 4.620005 13 H 3.830069 3.724423 3.876002 4.654396 4.462838 14 C 2.534326 2.854962 1.552728 2.159280 2.170731 15 H 3.451964 3.798925 2.159280 2.411804 2.521118 16 H 2.733197 2.621092 2.170731 2.521118 3.060094 6 7 8 9 10 6 C 0.000000 7 H 1.073341 0.000000 8 H 1.075296 1.824985 0.000000 9 C 3.709866 4.499668 3.830069 0.000000 10 H 3.909263 4.774607 3.724423 1.077680 0.000000 11 C 4.215804 4.760186 4.485042 1.316186 2.073676 12 H 4.760186 5.218719 4.891786 2.091447 2.416505 13 H 4.485042 4.891786 4.976923 2.093824 3.044311 14 C 3.574141 4.448313 3.876002 1.507877 2.195624 15 H 4.485048 5.424144 4.654396 2.130455 2.526009 16 H 3.917099 4.620005 4.462838 2.139103 3.073861 11 12 13 14 15 11 C 0.000000 12 H 1.073341 0.000000 13 H 1.075296 1.824985 0.000000 14 C 2.507013 3.486932 2.768826 0.000000 15 H 3.202085 4.103882 3.520436 1.086769 0.000000 16 H 2.638193 3.708979 2.452608 1.084905 1.751690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5127312 2.2824081 1.8263272 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2465435647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000602 0.000000 Rot= 1.000000 0.000000 0.000083 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691555942 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-04 6.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-06 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 8.32D-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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328407 0.000685197 0.000229131 2 1 -0.000036176 0.000117291 0.000566063 3 6 0.000025293 -0.000021373 -0.000007584 4 1 -0.000028475 0.000045352 0.000019040 5 1 0.000003786 0.000000487 -0.000066080 6 6 -0.000139506 -0.000685947 -0.000049379 7 1 -0.000007017 -0.000000534 0.000016921 8 1 0.000028977 -0.000140596 -0.000609072 9 6 -0.000327419 0.000685658 -0.000229165 10 1 0.000036345 0.000117210 -0.000566068 11 6 0.000138517 -0.000686144 0.000049413 12 1 0.000007016 -0.000000545 -0.000016921 13 1 -0.000029180 -0.000140524 0.000609078 14 6 -0.000025324 -0.000021336 0.000007585 15 1 0.000028540 0.000045309 -0.000019042 16 1 -0.000003786 0.000000496 0.000066080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686144 RMS 0.000278271 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 = 0.000001381 at pt 295 Maximum DWI gradient std dev = 0.948374402 at pt 451 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 1.515155 0.071623 -0.307423 2 1 0 1.600444 0.095303 -1.380727 3 6 0 0.734163 -1.091452 0.250174 4 1 0 1.203262 -2.021432 -0.059600 5 1 0 0.747427 -1.064078 1.334572 6 6 0 2.067261 1.025209 0.411094 7 1 0 2.608049 1.834318 -0.041577 8 1 0 1.998666 1.039249 1.483315 9 6 0 -1.515050 0.073820 0.307419 10 1 0 -1.600305 0.097677 1.380722 11 6 0 -2.065782 1.028165 -0.411145 12 1 0 -2.605405 1.838075 0.041486 13 1 0 -1.997167 1.042053 -1.483366 14 6 0 -0.735735 -1.090406 -0.250120 15 1 0 -1.206172 -2.019694 0.059700 16 1 0 -0.748959 -1.063066 -1.334520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076948 0.000000 3 C 1.507848 2.195146 0.000000 4 H 2.130627 2.526599 1.086681 0.000000 5 H 2.139012 3.073216 1.084825 1.751579 0.000000 6 C 1.315452 2.072019 2.506651 3.201573 2.638161 7 H 2.090978 2.415111 3.486646 4.103726 3.708963 8 H 2.092086 3.041767 2.767579 3.518668 2.451878 9 C 3.091954 3.543530 2.533792 3.451668 2.732885 10 H 3.543530 4.227340 2.853404 3.798045 2.619857 11 C 3.707943 3.905321 3.573488 4.484448 3.916523 12 H 4.496788 4.769603 4.447291 5.423279 4.619095 13 H 3.828966 3.721515 3.875200 4.653472 4.461991 14 C 2.533792 2.853404 1.552706 2.159355 2.170647 15 H 3.451668 3.798045 2.159355 2.412387 2.520923 16 H 2.732885 2.619857 2.170647 2.520923 3.059938 6 7 8 9 10 6 C 0.000000 7 H 1.073323 0.000000 8 H 1.074505 1.824495 0.000000 9 C 3.707943 4.496788 3.828966 0.000000 10 H 3.905321 4.769603 3.721515 1.076948 0.000000 11 C 4.214039 4.757222 4.484288 1.315452 2.072019 12 H 4.757222 5.214117 4.890241 2.090978 2.415111 13 H 4.484288 4.890241 4.976734 2.092086 3.041767 14 C 3.573488 4.447291 3.875200 1.507848 2.195146 15 H 4.484448 5.423279 4.653472 2.130627 2.526599 16 H 3.916523 4.619095 4.461991 2.139012 3.073216 11 12 13 14 15 11 C 0.000000 12 H 1.073323 0.000000 13 H 1.074505 1.824495 0.000000 14 C 2.506651 3.486646 2.767579 0.000000 15 H 3.201573 4.103726 3.518668 1.086681 0.000000 16 H 2.638161 3.708963 2.451878 1.084825 1.751579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5135363 2.2845925 1.8275050 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3099242293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000135 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691559931 A.U. after 8 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044554 0.000097398 0.000017314 2 1 -0.000027399 0.000028756 0.000003545 3 6 0.000011939 0.000027913 -0.000044147 4 1 0.000001299 0.000005812 -0.000012596 5 1 0.000006567 -0.000005540 -0.000003842 6 6 0.000222835 -0.000117497 0.000092476 7 1 0.000014579 -0.000006173 0.000012468 8 1 0.000042721 -0.000030830 0.000006353 9 6 0.000044697 0.000097331 -0.000017319 10 1 0.000027441 0.000028716 -0.000003546 11 6 -0.000223004 -0.000117180 -0.000092470 12 1 -0.000014588 -0.000006153 -0.000012467 13 1 -0.000042766 -0.000030769 -0.000006351 14 6 -0.000011901 0.000027931 0.000044146 15 1 -0.000001291 0.000005815 0.000012596 16 1 -0.000006575 -0.000005530 0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223004 RMS 0.000061829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000406 Magnitude of corrector gradient = 0.0004304752 Magnitude of analytic gradient = 0.0004283672 Magnitude of difference = 0.0000124800 Angle between gradients (degrees)= 1.6413 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001744 at pt 255 Maximum DWI gradient std dev = 1.176064732 at pt 410 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 = 0.31848 NET REACTION COORDINATE UP TO THIS POINT = 13.34671 # OF POINTS ALONG THE PATH = 42 # 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 1.512105 0.080023 -0.305930 2 1 0 1.574727 0.123737 -1.380620 3 6 0 0.735219 -1.088496 0.246274 4 1 0 1.204479 -2.015372 -0.072862 5 1 0 0.754342 -1.069371 1.330844 6 6 0 2.088309 1.014543 0.419460 7 1 0 2.626676 1.827611 -0.029009 8 1 0 2.043001 1.008196 1.493508 9 6 0 -1.511988 0.082216 0.305926 10 1 0 -1.574547 0.126073 1.380614 11 6 0 -2.086846 1.017529 -0.419511 12 1 0 -2.624041 1.831394 0.028919 13 1 0 -2.041547 1.011063 -1.493558 14 6 0 -0.736786 -1.087448 -0.246220 15 1 0 -1.207381 -2.013631 0.072961 16 1 0 -0.755881 -1.068349 -1.330791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077400 0.000000 3 C 1.507952 2.195693 0.000000 4 H 2.130641 2.534384 1.086808 0.000000 5 H 2.138771 3.073854 1.084907 1.751551 0.000000 6 C 1.315877 2.073064 2.506716 3.194358 2.636814 7 H 2.091176 2.415913 3.486699 4.097936 3.707740 8 H 2.093163 3.043380 2.768033 3.506935 2.450181 9 C 3.085371 3.517666 2.534574 3.452905 2.740960 10 H 3.517666 4.188359 2.845510 3.797547 2.618260 11 C 3.720788 3.889693 3.583666 4.489039 3.935891 12 H 4.504123 4.746846 4.456190 5.428216 4.639280 13 H 3.860795 3.725257 3.891734 4.659869 4.485805 14 C 2.534574 2.845510 1.552208 2.158612 2.170465 15 H 3.452905 3.797547 2.158612 2.416265 2.514409 16 H 2.740960 2.618260 2.170465 2.514409 3.060241 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.075021 1.824877 0.000000 9 C 3.720788 4.504123 3.860795 0.000000 10 H 3.889693 4.746846 3.725257 1.077400 0.000000 11 C 4.258615 4.798543 4.551413 1.315877 2.073064 12 H 4.798543 5.251038 4.960238 2.091176 2.415913 13 H 4.551413 4.960238 5.060247 2.093163 3.043380 14 C 3.583666 4.456190 3.891734 1.507952 2.195693 15 H 4.489039 5.428216 4.659869 2.130641 2.534384 16 H 3.935891 4.639280 4.485805 2.138771 3.073854 11 12 13 14 15 11 C 0.000000 12 H 1.073333 0.000000 13 H 1.075021 1.824877 0.000000 14 C 2.506716 3.486699 2.768033 0.000000 15 H 3.194358 4.097936 3.506935 1.086808 0.000000 16 H 2.636814 3.707740 2.450181 1.084907 1.751551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5651882 2.2593153 1.8166594 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1395115215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\chairtsfrozen_irc2.chk" B after Tr= 0.000000 -0.000353 0.000000 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691603488 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172690 0.000368320 0.000087283 2 1 -0.000018364 0.000061643 0.000370067 3 6 0.000013753 -0.000007587 -0.000025212 4 1 -0.000015778 0.000030026 0.000003260 5 1 0.000007240 0.000000065 -0.000040270 6 6 -0.000023601 -0.000370548 0.000019276 7 1 0.000009467 -0.000007885 0.000032626 8 1 0.000026569 -0.000074158 -0.000381444 9 6 -0.000172162 0.000368566 -0.000087301 10 1 0.000018453 0.000061598 -0.000370071 11 6 0.000023066 -0.000370582 -0.000019258 12 1 -0.000009478 -0.000007873 -0.000032626 13 1 -0.000026676 -0.000074101 0.000381449 14 6 -0.000013761 -0.000007564 0.000025212 15 1 0.000015821 0.000030003 -0.000003261 16 1 -0.000007240 0.000000077 0.000040270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381449 RMS 0.000159303 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 = 0.000001119 at pt 294 Maximum DWI gradient std dev = 1.010744350 at pt 278 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 = 0.31861 NET REACTION COORDINATE UP TO THIS POINT = 13.66532 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001171 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.614662 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00171 0.28665 3 -0.00510 0.60250 4 -0.00987 0.92074 5 -0.01573 1.23938 6 -0.02221 1.55804 7 -0.02886 1.87674 8 -0.03533 2.19540 9 -0.04130 2.51403 10 -0.04655 2.83252 11 -0.05094 3.15065 12 -0.05453 3.46846 13 -0.05749 3.78637 14 -0.06001 4.10474 15 -0.06221 4.42335 16 -0.06414 4.74207 17 -0.06583 5.06082 18 -0.06731 5.37959 19 -0.06862 5.69835 20 -0.06976 6.01713 21 -0.07077 6.33590 22 -0.07165 6.65468 23 -0.07242 6.97347 24 -0.07310 7.29227 25 -0.07368 7.61106 26 -0.07419 7.92986 27 -0.07461 8.24864 28 -0.07497 8.56739 29 -0.07527 8.88611 30 -0.07552 9.20476 31 -0.07573 9.52329 32 -0.07590 9.84179 33 -0.07604 10.16029 34 -0.07616 10.47870 35 -0.07627 10.79737 36 -0.07637 11.11609 37 -0.07647 11.43465 38 -0.07656 11.75343 39 -0.07664 12.07219 40 -0.07671 12.39076 41 -0.07678 12.70949 42 -0.07684 13.02823 43 -0.07690 13.34671 44 -0.07694 13.66532 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 48 Total number of Hessian calculations: 15 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512105 0.080023 -0.305930 2 1 0 1.574727 0.123737 -1.380620 3 6 0 0.735219 -1.088496 0.246274 4 1 0 1.204479 -2.015372 -0.072862 5 1 0 0.754342 -1.069371 1.330844 6 6 0 2.088309 1.014543 0.419460 7 1 0 2.626676 1.827611 -0.029009 8 1 0 2.043001 1.008196 1.493508 9 6 0 -1.511988 0.082216 0.305926 10 1 0 -1.574547 0.126073 1.380614 11 6 0 -2.086846 1.017529 -0.419511 12 1 0 -2.624041 1.831394 0.028919 13 1 0 -2.041547 1.011063 -1.493558 14 6 0 -0.736786 -1.087448 -0.246220 15 1 0 -1.207381 -2.013631 0.072961 16 1 0 -0.755881 -1.068349 -1.330791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077400 0.000000 3 C 1.507952 2.195693 0.000000 4 H 2.130641 2.534384 1.086808 0.000000 5 H 2.138771 3.073854 1.084907 1.751551 0.000000 6 C 1.315877 2.073064 2.506716 3.194358 2.636814 7 H 2.091176 2.415913 3.486699 4.097936 3.707740 8 H 2.093163 3.043380 2.768033 3.506935 2.450181 9 C 3.085371 3.517666 2.534574 3.452905 2.740960 10 H 3.517666 4.188359 2.845510 3.797547 2.618260 11 C 3.720788 3.889693 3.583666 4.489039 3.935891 12 H 4.504123 4.746846 4.456190 5.428216 4.639280 13 H 3.860795 3.725257 3.891734 4.659869 4.485805 14 C 2.534574 2.845510 1.552208 2.158612 2.170465 15 H 3.452905 3.797547 2.158612 2.416265 2.514409 16 H 2.740960 2.618260 2.170465 2.514409 3.060241 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.075021 1.824877 0.000000 9 C 3.720788 4.504123 3.860795 0.000000 10 H 3.889693 4.746846 3.725257 1.077400 0.000000 11 C 4.258615 4.798543 4.551413 1.315877 2.073064 12 H 4.798543 5.251038 4.960238 2.091176 2.415913 13 H 4.551413 4.960238 5.060247 2.093163 3.043380 14 C 3.583666 4.456190 3.891734 1.507952 2.195693 15 H 4.489039 5.428216 4.659869 2.130641 2.534384 16 H 3.935891 4.639280 4.485805 2.138771 3.073854 11 12 13 14 15 11 C 0.000000 12 H 1.073333 0.000000 13 H 1.075021 1.824877 0.000000 14 C 2.506716 3.486699 2.768033 0.000000 15 H 3.194358 4.097936 3.506935 1.086808 0.000000 16 H 2.636814 3.707740 2.450181 1.084907 1.751551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5651882 2.2593153 1.8166594 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16966 -11.16942 -11.16863 -11.16843 -11.15424 Alpha occ. eigenvalues -- -11.15424 -1.09882 -1.04763 -0.97672 -0.86522 Alpha occ. eigenvalues -- -0.75745 -0.75500 -0.64785 -0.63609 -0.60039 Alpha occ. eigenvalues -- -0.59572 -0.55558 -0.52043 -0.50167 -0.47267 Alpha occ. eigenvalues -- -0.46656 -0.36018 -0.35713 Alpha virt. eigenvalues -- 0.19289 0.19321 0.28421 0.28947 0.30619 Alpha virt. eigenvalues -- 0.32686 0.33143 0.35954 0.36241 0.37613 Alpha virt. eigenvalues -- 0.38428 0.38660 0.43734 0.50276 0.52779 Alpha virt. eigenvalues -- 0.59451 0.61905 0.84875 0.89911 0.93243 Alpha virt. eigenvalues -- 0.94400 0.94992 1.01849 1.02660 1.05395 Alpha virt. eigenvalues -- 1.08896 1.09169 1.11884 1.12263 1.14766 Alpha virt. eigenvalues -- 1.19775 1.22860 1.28104 1.30639 1.34592 Alpha virt. eigenvalues -- 1.34976 1.37119 1.40152 1.40349 1.44184 Alpha virt. eigenvalues -- 1.46273 1.48906 1.62449 1.62971 1.66525 Alpha virt. eigenvalues -- 1.71826 1.77694 1.97626 2.18365 2.27301 Alpha virt. eigenvalues -- 2.48373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267581 0.398227 0.268534 -0.048531 -0.050044 0.548450 2 H 0.398227 0.462252 -0.041339 -0.000395 0.002264 -0.040369 3 C 0.268534 -0.041339 5.459536 0.387643 0.391175 -0.078548 4 H -0.048531 -0.000395 0.387643 0.504419 -0.023287 0.000854 5 H -0.050044 0.002264 0.391175 -0.023287 0.500432 0.001903 6 C 0.548450 -0.040369 -0.078548 0.000854 0.001903 5.186128 7 H -0.051178 -0.002169 0.002623 -0.000063 0.000054 0.396285 8 H -0.054787 0.002326 -0.001996 0.000069 0.002352 0.399833 9 C 0.001224 0.000149 -0.091484 0.003915 -0.001462 0.000799 10 H 0.000149 0.000013 -0.000238 -0.000031 0.001939 0.000030 11 C 0.000799 0.000030 0.000758 -0.000048 0.000111 -0.000026 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000053 0.000032 -0.000005 0.000000 0.000005 0.000001 14 C -0.091484 -0.000238 0.246910 -0.044791 -0.041260 0.000758 15 H 0.003915 -0.000031 -0.044791 -0.001521 -0.001035 -0.000048 16 H -0.001462 0.001939 -0.041260 -0.001035 0.002896 0.000111 7 8 9 10 11 12 1 C -0.051178 -0.054787 0.001224 0.000149 0.000799 0.000007 2 H -0.002169 0.002326 0.000149 0.000013 0.000030 0.000000 3 C 0.002623 -0.001996 -0.091484 -0.000238 0.000758 -0.000071 4 H -0.000063 0.000069 0.003915 -0.000031 -0.000048 0.000001 5 H 0.000054 0.002352 -0.001462 0.001939 0.000111 0.000000 6 C 0.396285 0.399833 0.000799 0.000030 -0.000026 0.000008 7 H 0.467624 -0.021811 0.000007 0.000000 0.000008 0.000000 8 H -0.021811 0.471613 0.000053 0.000032 0.000001 0.000000 9 C 0.000007 0.000053 5.267581 0.398227 0.548450 -0.051178 10 H 0.000000 0.000032 0.398227 0.462252 -0.040369 -0.002169 11 C 0.000008 0.000001 0.548450 -0.040369 5.186128 0.396285 12 H 0.000000 0.000000 -0.051178 -0.002169 0.396285 0.467624 13 H 0.000000 0.000000 -0.054787 0.002326 0.399833 -0.021811 14 C -0.000071 -0.000005 0.268534 -0.041339 -0.078548 0.002623 15 H 0.000001 0.000000 -0.048531 -0.000395 0.000854 -0.000063 16 H 0.000000 0.000005 -0.050044 0.002264 0.001903 0.000054 13 14 15 16 1 C 0.000053 -0.091484 0.003915 -0.001462 2 H 0.000032 -0.000238 -0.000031 0.001939 3 C -0.000005 0.246910 -0.044791 -0.041260 4 H 0.000000 -0.044791 -0.001521 -0.001035 5 H 0.000005 -0.041260 -0.001035 0.002896 6 C 0.000001 0.000758 -0.000048 0.000111 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000005 0.000000 0.000005 9 C -0.054787 0.268534 -0.048531 -0.050044 10 H 0.002326 -0.041339 -0.000395 0.002264 11 C 0.399833 -0.078548 0.000854 0.001903 12 H -0.021811 0.002623 -0.000063 0.000054 13 H 0.471613 -0.001996 0.000069 0.002352 14 C -0.001996 5.459536 0.387643 0.391175 15 H 0.000069 0.387643 0.504419 -0.023287 16 H 0.002352 0.391175 -0.023287 0.500432 Mulliken charges: 1 1 C -0.191454 2 H 0.217308 3 C -0.457448 4 H 0.222803 5 H 0.213955 6 C -0.416168 7 H 0.208689 8 H 0.202316 9 C -0.191454 10 H 0.217308 11 C -0.416168 12 H 0.208689 13 H 0.202316 14 C -0.457448 15 H 0.222803 16 H 0.213955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025854 3 C -0.020690 6 C -0.005164 9 C 0.025854 11 C -0.005164 14 C -0.020690 APT charges: 1 1 C -0.479218 2 H 0.420842 3 C -0.914467 4 H 0.501214 5 H 0.382496 6 C -0.904535 7 H 0.596029 8 H 0.397638 9 C -0.479218 10 H 0.420842 11 C -0.904535 12 H 0.596029 13 H 0.397638 14 C -0.914467 15 H 0.501214 16 H 0.382496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058376 3 C -0.030757 6 C 0.089133 9 C -0.058376 11 C 0.089133 14 C -0.030757 Electronic spatial extent (au): = 725.7877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3662 Z= 0.0000 Tot= 0.3662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9460 YY= -38.2312 ZZ= -36.2912 XY= 0.0027 XZ= -0.4034 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1232 YY= 0.5916 ZZ= 2.5316 XY= 0.0027 XZ= -0.4034 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0169 YYY= -0.6327 ZZZ= -0.0001 XYY= -0.0117 XXY= 7.8442 XXZ= 0.0009 XZZ= 0.0008 YZZ= 1.1303 YYZ= -0.0010 XYZ= 0.7745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.0283 YYYY= -257.3967 ZZZZ= -97.9570 XXXY= 0.2075 XXXZ= -31.7166 YYYX= 0.1004 YYYZ= 0.0246 ZZZX= -24.3867 ZZZY= 0.0198 XXYY= -132.6149 XXZZ= -118.0135 YYZZ= -62.4470 XXYZ= 0.0080 YYXZ= -10.5641 ZZXY= 0.0399 N-N= 2.191395115215D+02 E-N=-9.765373680811D+02 KE= 2.312745720616D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.061 0.011 52.181 5.174 -0.004 51.930 This type of calculation cannot be archived. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:14:04 2014.