Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ IRC\boat\2nd method.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17452 1.0157 2.12379 C -0.44302 0.09595 1.41371 C 0.23616 -1.09936 0.78852 C 0.23616 -1.09936 -0.78852 C -0.44302 0.09595 -1.41371 C 0.17452 1.0157 -2.12379 H -0.35142 1.84605 2.55508 H -1.50518 0.17046 1.2601 H -1.50518 0.17046 -1.2601 H 1.23395 0.97926 -2.30047 H -0.35142 1.84605 -2.55508 H 1.23395 0.97926 2.30047 H -0.25376 -2.00239 1.13793 H 1.26152 -1.13967 1.13524 H 1.26152 -1.13967 -1.13524 H -0.25376 -2.00239 -1.13793 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174519 1.015698 2.123794 2 6 0 -0.443024 0.095951 1.413708 3 6 0 0.236160 -1.099362 0.788524 4 6 0 0.236160 -1.099362 -0.788524 5 6 0 -0.443024 0.095951 -1.413708 6 6 0 0.174519 1.015698 -2.123794 7 1 0 -0.351415 1.846045 2.555080 8 1 0 -1.505179 0.170457 1.260101 9 1 0 -1.505179 0.170457 -1.260101 10 1 0 1.233951 0.979257 -2.300474 11 1 0 -0.351415 1.846045 -2.555080 12 1 0 1.233951 0.979257 2.300474 13 1 0 -0.253755 -2.002392 1.137929 14 1 0 1.261518 -1.139673 1.135244 15 1 0 1.261518 -1.139673 -1.135244 16 1 0 -0.253755 -2.002392 -1.137929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599844 2.596130 1.577048 0.000000 5 C 3.706914 2.827416 2.596130 1.510271 0.000000 6 C 4.247588 3.706914 3.599844 2.502044 1.315871 7 H 1.073355 2.091399 3.484449 4.494480 4.338490 8 H 2.069247 1.075788 2.206147 2.973477 2.878016 9 H 3.871248 2.878016 2.973477 2.206147 1.075788 10 H 4.549491 4.169847 3.854627 2.757215 2.092565 11 H 4.780998 4.338490 4.494480 3.484449 2.091399 12 H 1.074681 2.092565 2.757215 3.854627 4.169847 13 H 3.203781 2.124834 1.085156 2.183278 3.309036 14 H 2.608529 2.123622 1.083143 2.180337 3.305962 15 H 4.055677 3.305962 2.180337 1.083143 2.123622 16 H 4.464429 3.309036 2.183278 1.085156 2.124834 6 7 8 9 10 6 C 0.000000 7 H 4.780998 0.000000 8 H 3.871248 2.411584 0.000000 9 H 2.069247 4.323699 2.520202 0.000000 10 H 1.074681 5.180841 4.564503 3.039633 0.000000 11 H 1.073355 5.110160 4.323699 2.411584 1.824700 12 H 4.549491 1.824700 3.039633 4.564503 4.600948 13 H 4.464429 4.102234 2.510430 3.469565 4.788122 14 H 4.055677 3.678587 3.063763 3.886995 4.036680 15 H 2.608529 5.013438 3.886995 3.063763 2.418343 16 H 3.203781 5.334634 3.469565 2.510430 3.529166 11 12 13 14 15 11 H 0.000000 12 H 5.180841 0.000000 13 H 5.334634 3.529166 0.000000 14 H 5.013438 2.418343 1.743658 0.000000 15 H 3.678587 4.036680 2.864900 2.270488 0.000000 16 H 4.102234 4.788122 2.275858 2.864900 1.743658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.5202926 2.2862444 1.8228493 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0731513963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682981309 A.U. after 11 cycles NFock= 11 Conv=0.59D-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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94560 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02260 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09250 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17161 1.20483 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69495 Alpha virt. eigenvalues -- 1.76722 1.92582 1.95781 2.14928 2.25504 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187929 0.548940 -0.080677 0.001234 0.000078 -0.000279 2 C 0.548940 5.266312 0.273402 -0.066238 -0.016522 0.000078 3 C -0.080677 0.273402 5.449934 0.219589 -0.066238 0.001234 4 C 0.001234 -0.066238 0.219589 5.449934 0.273402 -0.080677 5 C 0.000078 -0.016522 -0.066238 0.273402 5.266312 0.548940 6 C -0.000279 0.000078 0.001234 -0.080677 0.548940 5.187929 7 H 0.395934 -0.051075 0.002687 -0.000069 0.000017 0.000007 8 H -0.040925 0.399457 -0.040297 0.000131 0.000221 -0.000010 9 H -0.000010 0.000221 0.000131 -0.040297 0.399457 -0.040925 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395934 12 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 13 H 0.001227 -0.049891 0.387063 -0.044976 0.002763 -0.000032 14 H 0.001106 -0.051180 0.394154 -0.038856 0.002677 0.000000 15 H 0.000000 0.002677 -0.038856 0.394154 -0.051180 0.001106 16 H -0.000032 0.002763 -0.044976 0.387063 -0.049891 0.001227 7 8 9 10 11 12 1 C 0.395934 -0.040925 -0.000010 -0.000009 0.000007 0.400191 2 C -0.051075 0.399457 0.000221 0.000029 0.000017 -0.055099 3 C 0.002687 -0.040297 0.000131 0.000013 -0.000069 -0.001809 4 C -0.000069 0.000131 -0.040297 -0.001809 0.002687 0.000013 5 C 0.000017 0.000221 0.399457 -0.055099 -0.051075 0.000029 6 C 0.000007 -0.000010 -0.040925 0.400191 0.395934 -0.000009 7 H 0.468128 -0.002069 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002069 0.460228 0.000980 0.000001 -0.000002 0.002321 9 H -0.000002 0.000980 0.460228 0.002321 -0.002069 0.000001 10 H 0.000000 0.000001 0.002321 0.471031 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002069 -0.021811 0.468128 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471031 13 H -0.000067 -0.000748 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002441 15 H 0.000001 -0.000009 0.002234 0.002441 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000748 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001227 0.001106 0.000000 -0.000032 2 C -0.049891 -0.051180 0.002677 0.002763 3 C 0.387063 0.394154 -0.038856 -0.044976 4 C -0.044976 -0.038856 0.394154 0.387063 5 C 0.002763 0.002677 -0.051180 -0.049891 6 C -0.000032 0.000000 0.001106 0.001227 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000748 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000748 10 H -0.000001 -0.000005 0.002441 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002441 -0.000005 -0.000001 13 H 0.508362 -0.024084 0.001904 -0.003544 14 H -0.024084 0.491358 -0.004466 0.001904 15 H 0.001904 -0.004466 0.491358 -0.024084 16 H -0.003544 0.001904 -0.024084 0.508362 Mulliken charges: 1 1 C -0.414713 2 C -0.203893 3 C -0.455286 4 C -0.455286 5 C -0.203893 6 C -0.414713 7 H 0.208255 8 H 0.218430 9 H 0.218430 10 H 0.202643 11 H 0.208255 12 H 0.202643 13 H 0.221906 14 H 0.222658 15 H 0.222658 16 H 0.221906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003816 2 C 0.014538 3 C -0.010722 4 C -0.010722 5 C 0.014538 6 C -0.003816 APT charges: 1 1 C -0.904001 2 C -0.451237 3 C -0.964578 4 C -0.964578 5 C -0.451237 6 C -0.904001 7 H 0.582248 8 H 0.400969 9 H 0.400969 10 H 0.421926 11 H 0.582248 12 H 0.421926 13 H 0.487202 14 H 0.427472 15 H 0.427472 16 H 0.487202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100173 2 C -0.050269 3 C -0.049904 4 C -0.049904 5 C -0.050269 6 C 0.100173 Electronic spatial extent (au): = 723.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0535 Y= -0.3520 Z= 0.0000 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3287 YY= -38.2325 ZZ= -41.7801 XY= -0.2793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4517 YY= 0.5479 ZZ= -2.9997 XY= -0.2793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5045 YYY= -0.2277 ZZZ= 0.0000 XYY= -2.0348 XXY= 0.8134 XXZ= 0.0000 XZZ= 3.0589 YZZ= 7.7074 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.1770 YYYY= -260.5989 ZZZZ= -685.2099 XXXY= 5.9861 XXXZ= 0.0000 YYYX= 6.3141 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6808 XXZZ= -115.8820 YYZZ= -134.9084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3320 N-N= 2.190731513963D+02 E-N=-9.764121689562D+02 KE= 2.312658139956D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.009 6.184 51.691 0.000 0.000 39.903 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107328 -0.000294887 0.000134919 2 6 0.000108590 0.000243814 0.000186153 3 6 0.000023614 0.000069742 0.000005687 4 6 0.000023614 0.000069742 -0.000005687 5 6 0.000108590 0.000243814 -0.000186153 6 6 -0.000107328 -0.000294887 -0.000134919 7 1 -0.000009636 -0.000020642 0.000018644 8 1 0.000090549 0.000033084 0.000020367 9 1 0.000090549 0.000033084 -0.000020367 10 1 -0.000106708 -0.000040759 -0.000002508 11 1 -0.000009636 -0.000020642 -0.000018644 12 1 -0.000106708 -0.000040759 0.000002508 13 1 0.000000720 0.000006198 -0.000001588 14 1 0.000000199 0.000003449 -0.000001135 15 1 0.000000199 0.000003449 0.000001135 16 1 0.000000720 0.000006198 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294887 RMS 0.000102410 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 0.1311 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178736 1.014599 2.124533 2 6 0 -0.442434 0.099357 1.411834 3 6 0 0.229191 -1.101771 0.789571 4 6 0 0.243129 -1.096953 -0.787477 5 6 0 -0.443614 0.092546 -1.415582 6 6 0 0.170302 1.016798 -2.123055 7 1 0 -0.343100 1.849056 2.552912 8 1 0 -1.503258 0.182319 1.253291 9 1 0 -1.507100 0.158595 -1.266911 10 1 0 1.230868 0.988230 -2.294538 11 1 0 -0.359729 1.843035 -2.557248 12 1 0 1.237035 0.970284 2.306410 13 1 0 -0.274387 -1.999996 1.132196 14 1 0 1.251071 -1.155185 1.145078 15 1 0 1.271966 -1.124161 -1.125410 16 1 0 -0.233123 -2.004788 -1.143662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315850 0.000000 3 C 2.502736 1.510298 0.000000 4 C 3.597582 2.595789 1.577117 0.000000 5 C 3.710784 2.827424 2.596489 1.510311 0.000000 6 C 4.247597 3.703051 3.602109 2.501402 1.315922 7 H 1.073378 2.091261 3.484863 4.492308 4.341011 8 H 2.069023 1.075810 2.205743 2.975087 2.872941 9 H 3.882869 2.883174 2.971926 2.206708 1.075857 10 H 4.542671 4.162599 3.857874 2.755875 2.092535 11 H 4.784905 4.335996 4.496654 3.484114 2.091566 12 H 1.074727 2.092701 2.758616 3.851422 4.177107 13 H 3.205906 2.124551 1.085260 2.183679 3.301294 14 H 2.610975 2.124380 1.083272 2.180392 3.314479 15 H 4.041233 3.297539 2.180603 1.083255 2.123155 16 H 4.468492 3.316895 2.183246 1.085288 2.125337 6 7 8 9 10 6 C 0.000000 7 H 4.777123 0.000000 8 H 3.859647 2.411015 0.000000 9 H 2.069582 4.336312 2.520317 0.000000 10 H 1.074720 5.168769 4.551047 3.039865 0.000000 11 H 1.073370 5.110191 4.311130 2.412211 1.824748 12 H 4.556341 1.824782 3.039597 4.577961 4.600987 13 H 4.460432 4.103456 2.507446 3.454679 4.789341 14 H 4.070168 3.680875 3.063814 3.892456 4.052851 15 H 2.606274 4.997850 3.881620 3.064097 2.414694 16 H 3.201865 5.341242 3.484547 2.513649 3.525045 11 12 13 14 15 11 H 0.000000 12 H 5.192929 0.000000 13 H 5.328054 3.533516 0.000000 14 H 5.029037 2.422087 1.743815 0.000000 15 H 3.676525 4.020610 2.873164 2.270796 0.000000 16 H 4.101218 4.787005 2.276237 2.857095 1.743883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5200480 2.2862082 1.8228357 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0679618875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= 0.000000 0.000000 0.000039 Rot= 1.000000 -0.000044 0.000139 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=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) = -231.682988629 A.U. after 10 cycles NFock= 10 Conv=0.49D-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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 3.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018620 -0.000319635 0.000148158 2 6 0.000119242 0.000308385 0.000156544 3 6 -0.000087018 -0.000029368 0.000038346 4 6 0.000184648 0.000064607 0.000002832 5 6 0.000095940 0.000175449 -0.000229352 6 6 -0.000183937 -0.000277376 -0.000119776 7 1 0.000014634 -0.000025719 0.000010157 8 1 0.000128546 0.000048120 0.000013171 9 1 0.000122320 0.000009820 -0.000035029 10 1 -0.000144312 -0.000025204 0.000011912 11 1 -0.000012572 -0.000035471 -0.000017179 12 1 -0.000134058 -0.000054013 0.000007100 13 1 0.000006797 0.000075601 -0.000044567 14 1 -0.000098528 -0.000016095 -0.000015548 15 1 -0.000065029 0.000032361 0.000046412 16 1 0.000071948 0.000068538 0.000026817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319635 RMS 0.000115532 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 = 0.000000014 at pt -1 Maximum DWI gradient std dev = 0.259920883 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.012927 2.129023 2 6 0 -0.442274 0.099292 1.413022 3 6 0 0.231410 -1.099873 0.789235 4 6 0 0.241441 -1.096409 -0.787733 5 6 0 -0.443147 0.094365 -1.415732 6 6 0 0.170945 1.014520 -2.127943 7 1 0 -0.346048 1.845752 2.559018 8 1 0 -1.502827 0.181783 1.253415 9 1 0 -1.505664 0.164627 -1.263270 10 1 0 1.230547 0.981793 -2.303574 11 1 0 -0.358039 1.841400 -2.562129 12 1 0 1.234931 0.968800 2.312173 13 1 0 -0.268377 -1.999472 1.133571 14 1 0 1.254212 -1.149816 1.142295 15 1 0 1.269252 -1.127468 -1.128148 16 1 0 -0.238659 -2.002941 -1.141822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315637 0.000000 3 C 2.502381 1.510283 0.000000 4 C 3.600127 2.596245 1.577004 0.000000 5 C 3.713979 2.828759 2.596751 1.510294 0.000000 6 C 4.256971 3.708385 3.603365 2.501431 1.315689 7 H 1.073352 2.091097 3.484579 4.494685 4.344585 8 H 2.068658 1.075663 2.205829 2.973639 2.873136 9 H 3.880549 2.880557 2.971391 2.206519 1.075698 10 H 4.556185 4.170159 3.859673 2.755909 2.092138 11 H 4.793699 4.340952 4.497797 3.484047 2.091315 12 H 1.074562 2.092256 2.757862 3.855066 4.180653 13 H 3.203723 2.124416 1.085188 2.183311 3.303581 14 H 2.609875 2.124059 1.083175 2.180267 3.312479 15 H 4.047646 3.300274 2.180421 1.083163 2.123180 16 H 4.468408 3.314826 2.182997 1.085207 2.124979 6 7 8 9 10 6 C 0.000000 7 H 4.788093 0.000000 8 H 3.863748 2.410711 0.000000 9 H 2.069057 4.333679 2.516745 0.000000 10 H 1.074557 5.184291 4.556701 3.039218 0.000000 11 H 1.073346 5.121162 4.315466 2.411565 1.824658 12 H 4.566047 1.824684 3.039027 4.576172 4.615768 13 H 4.462581 4.101667 2.509203 3.458187 4.790479 14 H 4.068448 3.679859 3.063783 3.889912 4.051954 15 H 2.606526 5.004440 3.882062 3.063973 2.414976 16 H 3.200825 5.340429 3.479698 2.513644 3.523759 11 12 13 14 15 11 H 0.000000 12 H 5.201711 0.000000 13 H 5.330904 3.529827 0.000000 14 H 5.026876 2.420232 1.743636 0.000000 15 H 3.676759 4.028812 2.870552 2.270602 0.000000 16 H 4.100059 4.788820 2.275590 2.858964 1.743685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5335236 2.2799256 1.8199301 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0376379095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000018 -0.000059 -0.000011 Rot= 1.000000 0.000012 -0.000037 0.000034 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682993441 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033110 -0.000120664 0.000250006 2 6 0.000025618 0.000098395 0.000012629 3 6 -0.000080316 0.000016372 0.000014631 4 6 0.000117362 0.000084452 0.000014651 5 6 0.000007247 0.000000244 -0.000066519 6 6 -0.000086096 -0.000088995 -0.000227932 7 1 0.000009333 -0.000009044 0.000020250 8 1 0.000016270 0.000025342 -0.000014431 9 1 0.000011319 -0.000003099 -0.000001873 10 1 -0.000018538 -0.000006211 -0.000023301 11 1 -0.000010493 -0.000016229 -0.000025295 12 1 -0.000011480 -0.000027696 0.000037562 13 1 -0.000015372 0.000020917 -0.000014580 14 1 -0.000027967 -0.000012773 0.000005317 15 1 -0.000003258 0.000023670 0.000017694 16 1 0.000033262 0.000015320 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250006 RMS 0.000064330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000425 Magnitude of corrector gradient = 0.0004437377 Magnitude of analytic gradient = 0.0004456935 Magnitude of difference = 0.0000489396 Angle between gradients (degrees)= 6.3034 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 1 Maximum DWI gradient std dev = 0.206410081 at pt 43 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 = 0.11071 NET REACTION COORDINATE UP TO THIS POINT = 0.11071 # 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 0.179153 1.009124 2.137216 2 6 0 -0.441414 0.102951 1.412781 3 6 0 0.227012 -1.099583 0.789820 4 6 0 0.246612 -1.092825 -0.786895 5 6 0 -0.443168 0.093280 -1.418094 6 6 0 0.167292 1.012237 -2.135081 7 1 0 -0.341193 1.843969 2.566577 8 1 0 -1.500148 0.194055 1.245808 9 1 0 -1.505793 0.160433 -1.265100 10 1 0 1.226811 0.982030 -2.311531 11 1 0 -0.364652 1.835443 -2.572629 12 1 0 1.235329 0.956589 2.328381 13 1 0 -0.282072 -1.995884 1.129134 14 1 0 1.247233 -1.158745 1.148869 15 1 0 1.276618 -1.115064 -1.121255 16 1 0 -0.223987 -2.002692 -1.145240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315697 0.000000 3 C 2.502880 1.510285 0.000000 4 C 3.601828 2.596505 1.576852 0.000000 5 C 3.723745 2.830893 2.597489 1.510315 0.000000 6 C 4.272314 3.712769 3.608102 2.501036 1.315756 7 H 1.073349 2.091036 3.484856 4.496226 4.353494 8 H 2.068574 1.075685 2.205563 2.973065 2.867706 9 H 3.890382 2.882231 2.968662 2.206866 1.075681 10 H 4.570521 4.174477 3.866663 2.755054 2.092112 11 H 4.812604 4.346368 4.502278 3.483854 2.091470 12 H 1.074622 2.092484 2.758933 3.857798 4.195083 13 H 3.202972 2.123901 1.085199 2.183161 3.298322 14 H 2.610992 2.124396 1.083175 2.180085 3.318783 15 H 4.041563 3.294926 2.180394 1.083145 2.122704 16 H 4.473038 3.320313 2.182536 1.085233 2.124991 6 7 8 9 10 6 C 0.000000 7 H 4.801658 0.000000 8 H 3.857485 2.410357 0.000000 9 H 2.069215 4.344230 2.511140 0.000000 10 H 1.074536 5.195913 4.551029 3.039270 0.000000 11 H 1.073350 5.139266 4.308592 2.411948 1.824620 12 H 4.589803 1.824721 3.039121 4.589196 4.639989 13 H 4.461594 4.100513 2.508616 3.446673 4.794045 14 H 4.082127 3.680935 3.063914 3.891867 4.069115 15 H 2.604584 4.997329 3.876495 3.064212 2.411854 16 H 3.197293 5.346786 3.488752 2.517241 3.517614 11 12 13 14 15 11 H 0.000000 12 H 5.229935 0.000000 13 H 5.328127 3.529560 0.000000 14 H 5.041119 2.421988 1.743550 0.000000 15 H 3.675016 4.024107 2.875693 2.270734 0.000000 16 H 4.097378 4.790927 2.275126 2.853011 1.743638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5539426 2.2696133 1.8150957 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9649126211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000024 -0.000087 0.000028 Rot= 1.000000 -0.000030 0.000094 0.000051 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683015686 A.U. after 9 cycles NFock= 9 Conv=0.72D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081653 -0.000173057 0.000181596 2 6 0.000050159 0.000190653 0.000023272 3 6 -0.000176937 -0.000019417 0.000026362 4 6 0.000205489 0.000116774 0.000028582 5 6 0.000016765 -0.000032384 -0.000105661 6 6 -0.000159327 -0.000077113 -0.000160913 7 1 0.000016819 0.000000067 0.000015650 8 1 0.000057734 0.000042910 -0.000008700 9 1 -0.000005892 -0.000016644 -0.000010479 10 1 -0.000007549 0.000005525 -0.000011636 11 1 -0.000021723 -0.000023988 -0.000019735 12 1 -0.000052248 -0.000042049 0.000025262 13 1 -0.000043645 0.000016834 -0.000018025 14 1 -0.000033234 -0.000032779 0.000018550 15 1 0.000019544 0.000040942 0.000025138 16 1 0.000052392 0.000003725 -0.000009263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205489 RMS 0.000077908 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 = 0.000000031 at pt 118 Maximum DWI gradient std dev = 0.145801408 at pt 69 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 = 0.12909 NET REACTION COORDINATE UP TO THIS POINT = 0.23979 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182342 1.006203 2.142578 2 6 0 -0.440501 0.106806 1.411792 3 6 0 0.221078 -1.100440 0.790578 4 6 0 0.252983 -1.089438 -0.785836 5 6 0 -0.443460 0.090986 -1.420462 6 6 0 0.163119 1.011278 -2.139061 7 1 0 -0.334371 1.844203 2.570223 8 1 0 -1.497269 0.207218 1.238042 9 1 0 -1.506776 0.152253 -1.269541 10 1 0 1.223127 0.986339 -2.313479 11 1 0 -0.372529 1.830244 -2.580047 12 1 0 1.236685 0.944753 2.341025 13 1 0 -0.300000 -1.992337 1.123526 14 1 0 1.237927 -1.171407 1.157257 15 1 0 1.285779 -1.100137 -1.112334 16 1 0 -0.205309 -2.003499 -1.149765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315635 0.000000 3 C 2.503468 1.510310 0.000000 4 C 3.601710 2.596438 1.576775 0.000000 5 C 3.731555 2.832300 2.598038 1.510359 0.000000 6 C 4.281685 3.713622 3.611855 2.500460 1.315774 7 H 1.073367 2.090878 3.485194 4.496039 4.360187 8 H 2.068249 1.075654 2.205200 2.973345 2.862109 9 H 3.901911 2.885924 2.966279 2.207378 1.075719 10 H 4.576033 4.173593 3.872198 2.753857 2.092044 11 H 4.825983 4.348521 4.505817 3.483533 2.091575 12 H 1.074615 2.092506 2.760101 3.857832 4.207207 13 H 3.203493 2.123497 1.085292 2.183273 3.291305 14 H 2.612873 2.125026 1.083270 2.180011 3.326460 15 H 4.030967 3.287547 2.180519 1.083228 2.122259 16 H 4.477511 3.327203 2.182258 1.085349 2.125290 6 7 8 9 10 6 C 0.000000 7 H 4.808182 0.000000 8 H 3.848146 2.409721 0.000000 9 H 2.069430 4.356721 2.508204 0.000000 10 H 1.074551 5.197334 4.541023 3.039387 0.000000 11 H 1.073356 5.150430 4.298495 2.412384 1.824650 12 H 4.607400 1.824763 3.038920 4.603349 4.654710 13 H 4.458773 4.100384 2.506913 3.432542 4.796398 14 H 4.096955 3.682730 3.064055 3.895488 4.086821 15 H 2.602423 4.985504 3.870246 3.064565 2.408331 16 H 3.194265 5.353483 3.501151 2.520998 3.511950 11 12 13 14 15 11 H 0.000000 12 H 5.252677 0.000000 13 H 5.322954 3.531318 0.000000 14 H 5.056770 2.424756 1.743641 0.000000 15 H 3.673050 4.013686 2.882670 2.271215 0.000000 16 H 4.095272 4.791362 2.275290 2.845639 1.743791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5668356 2.2633334 1.8122001 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9211764837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000018 -0.000050 0.000035 Rot= 1.000000 -0.000039 0.000124 0.000031 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683046338 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176036 -0.000145704 0.000201818 2 6 0.000042968 0.000201964 -0.000040812 3 6 -0.000288961 -0.000102353 0.000048932 4 6 0.000344620 0.000119277 0.000043526 5 6 -0.000014423 -0.000133624 -0.000117598 6 6 -0.000208526 -0.000021990 -0.000145099 7 1 0.000038279 -0.000001641 0.000007529 8 1 0.000059434 0.000051483 -0.000022550 9 1 0.000009395 -0.000041799 -0.000021171 10 1 -0.000026416 0.000024497 0.000000424 11 1 -0.000024673 -0.000031175 -0.000019812 12 1 -0.000040993 -0.000047412 0.000035887 13 1 -0.000044734 0.000065644 -0.000049982 14 1 -0.000105511 -0.000050042 0.000010857 15 1 -0.000024934 0.000065125 0.000060153 16 1 0.000108438 0.000047750 0.000007899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344620 RMS 0.000105035 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 = 0.000000029 at pt 11 Maximum DWI gradient std dev = 0.111073922 at pt 34 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 = 0.13038 NET REACTION COORDINATE UP TO THIS POINT = 0.37018 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185985 1.003828 2.146345 2 6 0 -0.439605 0.110544 1.410485 3 6 0 0.214544 -1.101781 0.791295 4 6 0 0.259688 -1.086222 -0.784597 5 6 0 -0.443844 0.088100 -1.422771 6 6 0 0.158854 1.011023 -2.141340 7 1 0 -0.326715 1.845384 2.571848 8 1 0 -1.494391 0.220160 1.230553 9 1 0 -1.508048 0.142206 -1.275187 10 1 0 1.219560 0.992643 -2.312336 11 1 0 -0.380695 1.825576 -2.585725 12 1 0 1.238517 0.933648 2.351383 13 1 0 -0.319230 -1.988763 1.117258 14 1 0 1.227527 -1.185328 1.166021 15 1 0 1.295230 -1.084452 -1.102499 16 1 0 -0.185223 -2.004593 -1.154368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315602 0.000000 3 C 2.504110 1.510311 0.000000 4 C 3.600579 2.596083 1.576615 0.000000 5 C 3.738158 2.833347 2.598341 1.510382 0.000000 6 C 4.287777 3.712745 3.614885 2.499871 1.315817 7 H 1.073374 2.090737 3.485559 4.494877 4.365632 8 H 2.067964 1.075624 2.204754 2.973930 2.856784 9 H 3.913952 2.890572 2.963980 2.207851 1.075751 10 H 4.576925 4.170170 3.876750 2.752639 2.091993 11 H 4.836205 4.349080 4.508658 3.483206 2.091716 12 H 1.074611 2.092577 2.761406 3.856469 4.217762 13 H 3.204663 2.123102 1.085313 2.183296 3.283388 14 H 2.615005 2.125647 1.083297 2.179781 3.334207 15 H 4.018249 3.279139 2.180513 1.083242 2.121752 16 H 4.481417 3.334214 2.181853 1.085394 2.125626 6 7 8 9 10 6 C 0.000000 7 H 4.811037 0.000000 8 H 3.837753 2.409128 0.000000 9 H 2.069693 4.369902 2.506990 0.000000 10 H 1.074558 5.193591 4.529274 3.039534 0.000000 11 H 1.073353 5.157894 4.287384 2.412917 1.824646 12 H 4.621278 1.824779 3.038768 4.617576 4.664130 13 H 4.454856 4.100802 2.504632 3.417325 4.797788 14 H 4.111527 3.684730 3.064050 3.899386 4.103972 15 H 2.600300 4.971466 3.863565 3.064781 2.404944 16 H 3.191620 5.359760 3.514441 2.524522 3.506811 11 12 13 14 15 11 H 0.000000 12 H 5.271851 0.000000 13 H 5.316488 3.534137 0.000000 14 H 5.072230 2.428016 1.743657 0.000000 15 H 3.671096 4.000655 2.889910 2.271770 0.000000 16 H 4.093554 4.790676 2.275630 2.837474 1.743872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5756356 2.2592825 1.8104149 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8963905371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000015 -0.000023 0.000038 Rot= 1.000000 -0.000042 0.000132 0.000018 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722820. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683089679 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698726. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 9.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256661 -0.000157856 0.000209008 2 6 0.000055353 0.000253680 -0.000080007 3 6 -0.000419525 -0.000149611 0.000061643 4 6 0.000473893 0.000160193 0.000069418 5 6 -0.000027068 -0.000206284 -0.000154233 6 6 -0.000280968 0.000000739 -0.000118392 7 1 0.000053248 0.000001034 0.000002276 8 1 0.000060090 0.000067809 -0.000033584 9 1 0.000014993 -0.000062643 -0.000034233 10 1 -0.000039440 0.000039852 0.000013528 11 1 -0.000035572 -0.000036219 -0.000022275 12 1 -0.000032307 -0.000059524 0.000044610 13 1 -0.000071104 0.000078306 -0.000064591 14 1 -0.000132462 -0.000072726 0.000021096 15 1 -0.000021297 0.000089863 0.000080427 16 1 0.000145504 0.000053387 0.000005310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473893 RMS 0.000139473 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 = 0.000000045 at pt 11 Maximum DWI gradient std dev = 0.084446230 at pt 33 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 = 0.13090 NET REACTION COORDINATE UP TO THIS POINT = 0.50107 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189806 1.001732 2.149263 2 6 0 -0.438709 0.114167 1.409047 3 6 0 0.207780 -1.103318 0.791944 4 6 0 0.266465 -1.083099 -0.783245 5 6 0 -0.444250 0.084938 -1.425033 6 6 0 0.154589 1.011101 -2.142736 7 1 0 -0.318716 1.846991 2.572448 8 1 0 -1.491485 0.232820 1.223327 9 1 0 -1.509390 0.131318 -1.281400 10 1 0 1.216050 0.999860 -2.309629 11 1 0 -0.388892 1.821188 -2.590471 12 1 0 1.240518 0.923026 2.360441 13 1 0 -0.338843 -1.985123 1.110616 14 1 0 1.216605 -1.199688 1.174781 15 1 0 1.304606 -1.068531 -1.092235 16 1 0 -0.164627 -2.005729 -1.158839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315570 0.000000 3 C 2.504771 1.510310 0.000000 4 C 3.598888 2.595546 1.576411 0.000000 5 C 3.744079 2.834236 2.598477 1.510404 0.000000 6 C 4.292153 3.711018 3.617450 2.499281 1.315858 7 H 1.073380 2.090593 3.485932 4.493166 4.370405 8 H 2.067686 1.075597 2.204283 2.974620 2.851733 9 H 3.926109 2.895714 2.961715 2.208309 1.075781 10 H 4.575467 4.165481 3.880686 2.751414 2.091934 11 H 4.844737 4.348856 4.511040 3.482879 2.091859 12 H 1.074610 2.092656 2.762753 3.854358 4.227368 13 H 3.206176 2.122747 1.085324 2.183289 3.275023 14 H 2.617285 2.126302 1.083318 2.179500 3.341816 15 H 4.004507 3.270219 2.180451 1.083247 2.121260 16 H 4.484861 3.341125 2.181418 1.085429 2.126014 6 7 8 9 10 6 C 0.000000 7 H 4.812035 0.000000 8 H 3.826964 2.408539 0.000000 9 H 2.069962 4.383307 2.506847 0.000000 10 H 1.074560 5.187274 4.516733 3.039678 0.000000 11 H 1.073350 5.163460 4.275941 2.413470 1.824635 12 H 4.633098 1.824794 3.038627 4.631609 4.670765 13 H 4.450295 4.101519 2.502112 3.401653 4.798530 14 H 4.125697 3.686860 3.064015 3.903261 4.120573 15 H 2.598261 4.956344 3.856614 3.064963 2.401693 16 H 3.189234 5.365603 3.527941 2.527920 3.502021 11 12 13 14 15 11 H 0.000000 12 H 5.288969 0.000000 13 H 5.309289 3.537482 0.000000 14 H 5.087281 2.431517 1.743686 0.000000 15 H 3.669213 3.986399 2.897174 2.272511 0.000000 16 H 4.092084 4.789297 2.276225 2.829007 1.743967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5823681 2.2563936 1.8092331 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8817362016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000014 -0.000007 0.000039 Rot= 1.000000 -0.000044 0.000135 0.000011 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683146933 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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336626 -0.000178420 0.000219792 2 6 0.000070422 0.000310204 -0.000115308 3 6 -0.000555130 -0.000189523 0.000070153 4 6 0.000602846 0.000210546 0.000100331 5 6 -0.000036104 -0.000278874 -0.000194268 6 6 -0.000357230 0.000018869 -0.000096536 7 1 0.000067575 0.000004300 -0.000001781 8 1 0.000061919 0.000085235 -0.000044091 9 1 0.000017238 -0.000083247 -0.000047146 10 1 -0.000049281 0.000054841 0.000025657 11 1 -0.000047625 -0.000041524 -0.000025616 12 1 -0.000025185 -0.000072972 0.000053451 13 1 -0.000100069 0.000086607 -0.000077406 14 1 -0.000154230 -0.000095289 0.000032825 15 1 -0.000011658 0.000114475 0.000098925 16 1 0.000179886 0.000054773 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602846 RMS 0.000176266 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 = 0.000000029 at pt 17 Maximum DWI gradient std dev = 0.065396187 at pt 12 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 = 0.13100 NET REACTION COORDINATE UP TO THIS POINT = 0.63207 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193712 0.999776 2.151707 2 6 0 -0.437808 0.117698 1.407555 3 6 0 0.200907 -1.104920 0.792513 4 6 0 0.273237 -1.080013 -0.781793 5 6 0 -0.444644 0.081616 -1.427276 6 6 0 0.150341 1.011346 -2.143642 7 1 0 -0.310533 1.848789 2.572503 8 1 0 -1.488526 0.245255 1.216301 9 1 0 -1.510705 0.119963 -1.287943 10 1 0 1.212551 1.007569 -2.306046 11 1 0 -0.397062 1.816930 -2.594705 12 1 0 1.242570 0.912695 2.368731 13 1 0 -0.358515 -1.981372 1.103684 14 1 0 1.205341 -1.214166 1.183404 15 1 0 1.313783 -1.052532 -1.081695 16 1 0 -0.143814 -2.006788 -1.163085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315538 0.000000 3 C 2.505435 1.510307 0.000000 4 C 3.596841 2.594868 1.576164 0.000000 5 C 3.749618 2.835069 2.598474 1.510425 0.000000 6 C 4.295584 3.708845 3.619689 2.498704 1.315898 7 H 1.073385 2.090449 3.486306 4.491099 4.374827 8 H 2.067416 1.075573 2.203804 2.975319 2.846922 9 H 3.938312 2.901177 2.959434 2.208750 1.075811 10 H 4.572708 4.160095 3.884213 2.750211 2.091871 11 H 4.852338 4.348234 4.513094 3.482560 2.092001 12 H 1.074610 2.092737 2.764109 3.851791 4.236397 13 H 3.207889 2.122433 1.085333 2.183250 3.266358 14 H 2.619645 2.126980 1.083337 2.179178 3.349202 15 H 3.990164 3.260962 2.180343 1.083251 2.120799 16 H 4.487894 3.347845 2.180954 1.085461 2.126435 6 7 8 9 10 6 C 0.000000 7 H 4.812041 0.000000 8 H 3.816019 2.407960 0.000000 9 H 2.070232 4.396851 2.507475 0.000000 10 H 1.074560 5.179544 4.503762 3.039820 0.000000 11 H 1.073346 5.168031 4.264414 2.414027 1.824621 12 H 4.643728 1.824807 3.038496 4.645451 4.675837 13 H 4.445270 4.102422 2.499495 3.385710 4.798779 14 H 4.139465 3.689059 3.063970 3.906963 4.136717 15 H 2.596329 4.940569 3.849412 3.065129 2.398604 16 H 3.187028 5.371023 3.541388 2.531215 3.497489 11 12 13 14 15 11 H 0.000000 12 H 5.304879 0.000000 13 H 5.301572 3.541108 0.000000 14 H 5.101896 2.435144 1.743733 0.000000 15 H 3.667425 3.971477 2.904342 2.273446 0.000000 16 H 4.090780 4.787397 2.277056 2.820369 1.744080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5880478 2.2541473 1.8084078 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8733215195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000015 0.000004 0.000039 Rot= 1.000000 -0.000044 0.000136 0.000007 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683218339 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698764. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415322 -0.000203878 0.000233254 2 6 0.000086809 0.000367357 -0.000147629 3 6 -0.000690993 -0.000223637 0.000074608 4 6 0.000728722 0.000265533 0.000134971 5 6 -0.000042539 -0.000351889 -0.000235757 6 6 -0.000434052 0.000034146 -0.000078624 7 1 0.000081646 0.000007558 -0.000005039 8 1 0.000064995 0.000102788 -0.000054030 9 1 0.000018129 -0.000103708 -0.000059834 10 1 -0.000057560 0.000069545 0.000037027 11 1 -0.000059817 -0.000047272 -0.000029377 12 1 -0.000019529 -0.000086915 0.000062160 13 1 -0.000129335 0.000093700 -0.000089972 14 1 -0.000174303 -0.000117271 0.000044517 15 1 -0.000000519 0.000138914 0.000116940 16 1 0.000213024 0.000055030 -0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728722 RMS 0.000213637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 23 Maximum DWI gradient std dev = 0.052122646 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 = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 0.76310 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197664 0.997887 2.153865 2 6 0 -0.436896 0.121156 1.406044 3 6 0 0.193969 -1.106527 0.792998 4 6 0 0.279980 -1.076929 -0.780248 5 6 0 -0.445012 0.078182 -1.429518 6 6 0 0.146106 1.011680 -2.144254 7 1 0 -0.302221 1.850667 2.572249 8 1 0 -1.485496 0.257517 1.209434 9 1 0 -1.511951 0.108297 -1.294712 10 1 0 1.209028 1.015581 -2.301918 11 1 0 -0.405193 1.812720 -2.598642 12 1 0 1.244620 0.902539 2.376529 13 1 0 -0.378130 -1.977482 1.096493 14 1 0 1.193804 -1.228637 1.191847 15 1 0 1.322722 -1.036498 -1.070932 16 1 0 -0.122883 -2.007716 -1.167074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315507 0.000000 3 C 2.506099 1.510306 0.000000 4 C 3.594531 2.594069 1.575874 0.000000 5 C 3.754933 2.835899 2.598348 1.510446 0.000000 6 C 4.298451 3.706419 3.621677 2.498144 1.315935 7 H 1.073389 2.090306 3.486680 4.488765 4.379068 8 H 2.067153 1.075551 2.203324 2.975985 2.842330 9 H 3.950548 2.906886 2.957109 2.209174 1.075843 10 H 4.569155 4.154281 3.887441 2.749038 2.091805 11 H 4.859394 4.347402 4.514889 3.482254 2.092142 12 H 1.074611 2.092821 2.765464 3.848905 4.245047 13 H 3.209734 2.122159 1.085342 2.183177 3.257447 14 H 2.622057 2.127676 1.083357 2.178818 3.356345 15 H 3.975399 3.251435 2.180189 1.083256 2.120373 16 H 4.490550 3.354346 2.180463 1.085494 2.126879 6 7 8 9 10 6 C 0.000000 7 H 4.811476 0.000000 8 H 3.805012 2.407391 0.000000 9 H 2.070501 4.410520 2.508728 0.000000 10 H 1.074559 5.170953 4.490515 3.039960 0.000000 11 H 1.073343 5.172055 4.252900 2.414582 1.824606 12 H 4.653615 1.824821 3.038371 4.659133 4.679948 13 H 4.439859 4.103455 2.496845 3.369552 4.798614 14 H 4.152862 3.691303 3.063921 3.910432 4.152486 15 H 2.594510 4.924321 3.841957 3.065290 2.395680 16 H 3.184962 5.376041 3.554685 2.534425 3.493162 11 12 13 14 15 11 H 0.000000 12 H 5.320023 0.000000 13 H 5.293428 3.544903 0.000000 14 H 5.116097 2.438845 1.743799 0.000000 15 H 3.665738 3.956129 2.911370 2.274578 0.000000 16 H 4.089599 4.785058 2.278113 2.811608 1.744214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5931838 2.2522862 1.8078163 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8692331881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000016 0.000013 0.000040 Rot= 1.000000 -0.000044 0.000136 0.000004 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=4722834. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683303819 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=4698745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 4.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 2.76D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492373 -0.000232661 0.000248836 2 6 0.000103892 0.000423410 -0.000177429 3 6 -0.000825175 -0.000252726 0.000075290 4 6 0.000850494 0.000323116 0.000172708 5 6 -0.000046509 -0.000425063 -0.000278076 6 6 -0.000510187 0.000047018 -0.000063855 7 1 0.000095552 0.000010556 -0.000007710 8 1 0.000068927 0.000120076 -0.000063447 9 1 0.000018652 -0.000123987 -0.000072344 10 1 -0.000065162 0.000083946 0.000047838 11 1 -0.000071823 -0.000053391 -0.000033409 12 1 -0.000014902 -0.000101010 0.000070687 13 1 -0.000157851 0.000100717 -0.000102749 14 1 -0.000193927 -0.000138336 0.000055529 15 1 0.000010393 0.000162955 0.000134848 16 1 0.000245254 0.000055379 -0.000006719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850494 RMS 0.000250829 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.043413587 at pt 12 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 0.89414 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201644 0.996024 2.155840 2 6 0 -0.435973 0.124556 1.404530 3 6 0 0.186988 -1.108108 0.793398 4 6 0 0.286686 -1.073829 -0.778613 5 6 0 -0.445344 0.074662 -1.431771 6 6 0 0.141880 1.012058 -2.144679 7 1 0 -0.293807 1.852568 2.571814 8 1 0 -1.482387 0.269643 1.202699 9 1 0 -1.513101 0.096399 -1.301655 10 1 0 1.205462 1.023799 -2.297422 11 1 0 -0.413286 1.808512 -2.602400 12 1 0 1.246643 0.892487 2.383987 13 1 0 -0.397633 -1.973437 1.089057 14 1 0 1.182027 -1.243038 1.200091 15 1 0 1.331407 -1.020447 -1.059973 16 1 0 -0.101882 -2.008485 -1.170790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315477 0.000000 3 C 2.506757 1.510305 0.000000 4 C 3.592010 2.593159 1.575542 0.000000 5 C 3.760114 2.836756 2.598108 1.510468 0.000000 6 C 4.300964 3.703844 3.623456 2.497605 1.315971 7 H 1.073394 2.090165 3.487051 4.486215 4.383219 8 H 2.066899 1.075532 2.202848 2.976597 2.837941 9 H 3.962821 2.912806 2.954723 2.209579 1.075875 10 H 4.565081 4.148180 3.890434 2.747903 2.091739 11 H 4.866121 4.346460 4.516464 3.481960 2.092280 12 H 1.074613 2.092905 2.766808 3.845771 4.253430 13 H 3.211675 2.121925 1.085353 2.183066 3.248316 14 H 2.624501 2.128387 1.083378 2.178425 3.363238 15 H 3.960300 3.241672 2.179992 1.083261 2.119986 16 H 4.492847 3.360618 2.179945 1.085528 2.127341 6 7 8 9 10 6 C 0.000000 7 H 4.810570 0.000000 8 H 3.793990 2.406834 0.000000 9 H 2.070769 4.424316 2.510527 0.000000 10 H 1.074558 5.161795 4.477067 3.040099 0.000000 11 H 1.073339 5.175781 4.241447 2.415131 1.824591 12 H 4.663004 1.824835 3.038253 4.672676 4.683431 13 H 4.434106 4.104590 2.494196 3.353206 4.798080 14 H 4.165915 3.693574 3.063872 3.913635 4.167936 15 H 2.592805 4.907690 3.834248 3.065449 2.392924 16 H 3.183012 5.380674 3.567789 2.537558 3.489010 11 12 13 14 15 11 H 0.000000 12 H 5.334653 0.000000 13 H 5.284906 3.548804 0.000000 14 H 5.129904 2.442592 1.743885 0.000000 15 H 3.664157 3.940478 2.918235 2.275907 0.000000 16 H 4.088514 4.782322 2.279387 2.802750 1.744367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5980586 2.2506689 1.8073909 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8684316530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000017 0.000021 0.000040 Rot= 1.000000 -0.000044 0.000136 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683403128 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698711. 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= 4.11D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 9.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-06 4.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 2.75D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567423 -0.000264007 0.000266110 2 6 0.000121292 0.000477586 -0.000204857 3 6 -0.000956526 -0.000276954 0.000072409 4 6 0.000967330 0.000382281 0.000213102 5 6 -0.000048008 -0.000498005 -0.000320895 6 6 -0.000584965 0.000057674 -0.000051715 7 1 0.000109284 0.000013201 -0.000009887 8 1 0.000073437 0.000136911 -0.000072347 9 1 0.000019243 -0.000144010 -0.000084693 10 1 -0.000072478 0.000098009 0.000058187 11 1 -0.000083504 -0.000059799 -0.000037638 12 1 -0.000011037 -0.000115082 0.000078987 13 1 -0.000185186 0.000107928 -0.000115783 14 1 -0.000213345 -0.000158284 0.000065653 15 1 0.000020529 0.000186400 0.000152660 16 1 0.000276511 0.000056152 -0.000009293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967330 RMS 0.000287408 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 = 0.000000027 at pt 12 Maximum DWI gradient std dev = 0.037198732 at pt 12 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.02518 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205645 0.994161 2.157696 2 6 0 -0.435038 0.127904 1.403025 3 6 0 0.179976 -1.109641 0.793713 4 6 0 0.293349 -1.070699 -0.776888 5 6 0 -0.445632 0.071070 -1.434042 6 6 0 0.137661 1.012457 -2.144978 7 1 0 -0.285303 1.854455 2.571276 8 1 0 -1.479194 0.281660 1.196078 9 1 0 -1.514139 0.084311 -1.308745 10 1 0 1.201837 1.032169 -2.292660 11 1 0 -0.421344 1.804275 -2.606052 12 1 0 1.248624 0.882493 2.391199 13 1 0 -0.416993 -1.969227 1.081387 14 1 0 1.170029 -1.257331 1.208127 15 1 0 1.339828 -1.004390 -1.048835 16 1 0 -0.080838 -2.009080 -1.174225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315448 0.000000 3 C 2.507408 1.510306 0.000000 4 C 3.589307 2.592145 1.575169 0.000000 5 C 3.765215 2.837656 2.597760 1.510490 0.000000 6 C 4.303250 3.701181 3.625051 2.497088 1.316006 7 H 1.073399 2.090027 3.487418 4.483478 4.387339 8 H 2.066652 1.075514 2.202377 2.977143 2.833748 9 H 3.975135 2.918913 2.952267 2.209962 1.075909 10 H 4.560648 4.141876 3.893231 2.746811 2.091672 11 H 4.872647 4.345469 4.517842 3.481681 2.092414 12 H 1.074615 2.092990 2.768134 3.842432 4.261617 13 H 3.213688 2.121730 1.085365 2.182917 3.238984 14 H 2.626963 2.129108 1.083400 2.178000 3.369876 15 H 3.944923 3.231695 2.179751 1.083268 2.119638 16 H 4.494799 3.366656 2.179402 1.085564 2.127816 6 7 8 9 10 6 C 0.000000 7 H 4.809461 0.000000 8 H 3.782980 2.406290 0.000000 9 H 2.071034 4.438245 2.512828 0.000000 10 H 1.074556 5.152244 4.463461 3.040238 0.000000 11 H 1.073336 5.179358 4.230082 2.415674 1.824577 12 H 4.672047 1.824848 3.038141 4.686100 4.686483 13 H 4.428038 4.105808 2.491570 3.336687 4.797206 14 H 4.178641 3.695860 3.063825 3.916556 4.183101 15 H 2.591217 4.890731 3.826283 3.065608 2.390338 16 H 3.181161 5.384931 3.580673 2.540616 3.485017 11 12 13 14 15 11 H 0.000000 12 H 5.348924 0.000000 13 H 5.276035 3.552773 0.000000 14 H 5.143332 2.446361 1.743989 0.000000 15 H 3.662683 3.924599 2.924924 2.277430 0.000000 16 H 4.087511 4.779216 2.280871 2.793814 1.744539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6028435 2.2492105 1.8070907 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8702892104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000019 0.000027 0.000040 Rot= 1.000000 -0.000044 0.000135 -0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683515916 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698711. 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= 4.11D-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= 1.07D-03 9.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 4.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 4.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 2.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640142 -0.000297459 0.000284756 2 6 0.000138715 0.000529468 -0.000229951 3 6 -0.001084163 -0.000296359 0.000066190 4 6 0.001078546 0.000442326 0.000255738 5 6 -0.000047005 -0.000570333 -0.000363967 6 6 -0.000657924 0.000066243 -0.000041881 7 1 0.000122806 0.000015450 -0.000011616 8 1 0.000078347 0.000153172 -0.000080718 9 1 0.000020114 -0.000163696 -0.000096868 10 1 -0.000079685 0.000111696 0.000068110 11 1 -0.000094779 -0.000066428 -0.000042013 12 1 -0.000007784 -0.000129022 0.000087013 13 1 -0.000211086 0.000115385 -0.000129010 14 1 -0.000232549 -0.000176968 0.000074799 15 1 0.000029666 0.000209074 0.000170295 16 1 0.000306637 0.000057449 -0.000010878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084163 RMS 0.000323081 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 = 0.000000029 at pt 12 Maximum DWI gradient std dev = 0.032578734 at pt 12 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.15622 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209660 0.992282 2.159472 2 6 0 -0.434091 0.131209 1.401534 3 6 0 0.172941 -1.111116 0.793944 4 6 0 0.299966 -1.067535 -0.775076 5 6 0 -0.445874 0.067413 -1.436335 6 6 0 0.133443 1.012861 -2.145193 7 1 0 -0.276713 1.856307 2.570685 8 1 0 -1.475913 0.293588 1.189559 9 1 0 -1.515054 0.072060 -1.315965 10 1 0 1.198142 1.040659 -2.287698 11 1 0 -0.429370 1.799991 -2.609643 12 1 0 1.250553 0.872524 2.398224 13 1 0 -0.436189 -1.964849 1.073494 14 1 0 1.157826 -1.271490 1.215951 15 1 0 1.347981 -0.988335 -1.037529 16 1 0 -0.059773 -2.009489 -1.177372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315420 0.000000 3 C 2.508047 1.510307 0.000000 4 C 3.586443 2.591035 1.574756 0.000000 5 C 3.770270 2.838611 2.597308 1.510513 0.000000 6 C 4.305389 3.698470 3.626481 2.496597 1.316039 7 H 1.073403 2.089891 3.487779 4.480573 4.391466 8 H 2.066413 1.075497 2.201914 2.977616 2.829745 9 H 3.987494 2.925197 2.949737 2.210324 1.075945 10 H 4.555959 4.135423 3.895856 2.745766 2.091606 11 H 4.879058 4.344467 4.519040 3.481418 2.092545 12 H 1.074618 2.093075 2.769438 3.838916 4.269650 13 H 3.215757 2.121574 1.085379 2.182729 3.229462 14 H 2.629432 2.129837 1.083424 2.177547 3.376261 15 H 3.929305 3.221520 2.179469 1.083277 2.119331 16 H 4.496415 3.372456 2.178834 1.085602 2.128299 6 7 8 9 10 6 C 0.000000 7 H 4.808236 0.000000 8 H 3.771996 2.405761 0.000000 9 H 2.071297 4.452311 2.515602 0.000000 10 H 1.074553 5.142409 4.449720 3.040376 0.000000 11 H 1.073334 5.182883 4.218819 2.416208 1.824562 12 H 4.680840 1.824860 3.038035 4.699417 4.689230 13 H 4.421672 4.107097 2.488982 3.320009 4.796012 14 H 4.191051 3.698151 3.063780 3.919185 4.198002 15 H 2.589750 4.873482 3.818066 3.065767 2.387926 16 H 3.179403 5.388820 3.593324 2.543599 3.481175 11 12 13 14 15 11 H 0.000000 12 H 5.362934 0.000000 13 H 5.266836 3.556781 0.000000 14 H 5.156389 2.450135 1.744111 0.000000 15 H 3.661321 3.908540 2.931426 2.279147 0.000000 16 H 4.086580 4.775755 2.282560 2.784813 1.744729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6076494 2.2478566 1.8068889 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8743931451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000021 0.000033 0.000040 Rot= 1.000000 -0.000044 0.000135 -0.000002 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683641748 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698711. 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= 4.11D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-06 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 2.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710223 -0.000332685 0.000304531 2 6 0.000155907 0.000578802 -0.000252710 3 6 -0.001207319 -0.000310956 0.000056884 4 6 0.001183559 0.000502668 0.000300197 5 6 -0.000043479 -0.000641673 -0.000407075 6 6 -0.000728699 0.000072839 -0.000034140 7 1 0.000136074 0.000017282 -0.000012920 8 1 0.000083534 0.000168778 -0.000088539 9 1 0.000021375 -0.000182962 -0.000108842 10 1 -0.000086867 0.000124966 0.000077617 11 1 -0.000105589 -0.000073220 -0.000046495 12 1 -0.000005056 -0.000142751 0.000094721 13 1 -0.000235371 0.000123065 -0.000142328 14 1 -0.000251453 -0.000194263 0.000082928 15 1 0.000037701 0.000230820 0.000187636 16 1 0.000335460 0.000059289 -0.000011466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207319 RMS 0.000357626 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 = 0.000000030 at pt 12 Maximum DWI gradient std dev = 0.029030929 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.28727 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213686 0.990374 2.161195 2 6 0 -0.433134 0.134476 1.400063 3 6 0 0.165889 -1.112522 0.794091 4 6 0 0.306535 -1.064331 -0.773179 5 6 0 -0.446064 0.063699 -1.438656 6 6 0 0.129225 1.013259 -2.145352 7 1 0 -0.268040 1.858108 2.570075 8 1 0 -1.472544 0.305439 1.183135 9 1 0 -1.515836 0.059659 -1.323304 10 1 0 1.194370 1.049249 -2.282581 11 1 0 -0.437366 1.795645 -2.613205 12 1 0 1.252427 0.862555 2.405102 13 1 0 -0.455204 -1.960299 1.065386 14 1 0 1.145429 -1.285493 1.223560 15 1 0 1.355862 -0.972291 -1.026068 16 1 0 -0.038702 -2.009707 -1.180231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.508672 1.510310 0.000000 4 C 3.583432 2.589831 1.574306 0.000000 5 C 3.775305 2.839630 2.596756 1.510535 0.000000 6 C 4.307436 3.695737 3.627756 2.496133 1.316070 7 H 1.073408 2.089759 3.488131 4.477514 4.395625 8 H 2.066183 1.075481 2.201462 2.978012 2.825931 9 H 3.999902 2.931649 2.947130 2.210663 1.075981 10 H 4.551083 4.128855 3.898326 2.744771 2.091541 11 H 4.885410 4.343480 4.520068 3.481170 2.092672 12 H 1.074621 2.093160 2.770714 3.835241 4.277560 13 H 3.217870 2.121457 1.085395 2.182504 3.219763 14 H 2.631896 2.130570 1.083449 2.177067 3.382390 15 H 3.913473 3.211160 2.179146 1.083287 2.119065 16 H 4.497702 3.378019 2.178244 1.085641 2.128788 6 7 8 9 10 6 C 0.000000 7 H 4.806957 0.000000 8 H 3.761050 2.405248 0.000000 9 H 2.071556 4.466522 2.518832 0.000000 10 H 1.074551 5.132365 4.435862 3.040513 0.000000 11 H 1.073331 5.186421 4.207671 2.416731 1.824549 12 H 4.689448 1.824872 3.037935 4.712636 4.691759 13 H 4.415024 4.108449 2.486447 3.303182 4.794513 14 H 4.203154 3.700436 3.063737 3.921516 4.212653 15 H 2.588405 4.855971 3.809600 3.065929 2.385693 16 H 3.177732 5.392345 3.605732 2.546502 3.477479 11 12 13 14 15 11 H 0.000000 12 H 5.376752 0.000000 13 H 5.257325 3.560808 0.000000 14 H 5.169083 2.453895 1.744250 0.000000 15 H 3.660073 3.892337 2.937737 2.281054 0.000000 16 H 4.085713 4.771952 2.284449 2.775764 1.744938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6125527 2.2465695 1.8067669 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8804517614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000022 0.000039 0.000040 Rot= 1.000000 -0.000044 0.000134 -0.000004 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=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683780124 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698711. 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= 4.11D-02 4.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.70D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777376 -0.000369409 0.000325242 2 6 0.000172642 0.000625424 -0.000273117 3 6 -0.001325303 -0.000320774 0.000044768 4 6 0.001281858 0.000562783 0.000346037 5 6 -0.000037436 -0.000711664 -0.000450019 6 6 -0.000796970 0.000077572 -0.000028341 7 1 0.000149040 0.000018688 -0.000013812 8 1 0.000088905 0.000183659 -0.000095788 9 1 0.000023086 -0.000201729 -0.000120582 10 1 -0.000094060 0.000137781 0.000086702 11 1 -0.000115886 -0.000080125 -0.000051047 12 1 -0.000002801 -0.000156202 0.000102074 13 1 -0.000257901 0.000130919 -0.000155620 14 1 -0.000269943 -0.000210069 0.000090023 15 1 0.000044585 0.000251493 0.000204560 16 1 0.000362809 0.000061655 -0.000011079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325303 RMS 0.000390859 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 = 0.000000031 at pt 12 Maximum DWI gradient std dev = 0.026234934 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.41831 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217721 0.988430 2.162886 2 6 0 -0.432168 0.137709 1.398613 3 6 0 0.158824 -1.113854 0.794157 4 6 0 0.313054 -1.061085 -0.771197 5 6 0 -0.446199 0.059929 -1.441006 6 6 0 0.125005 1.013645 -2.145473 7 1 0 -0.259284 1.859847 2.569472 8 1 0 -1.469086 0.317227 1.176799 9 1 0 -1.516479 0.047121 -1.330757 10 1 0 1.190512 1.057927 -2.277339 11 1 0 -0.445336 1.791227 -2.616761 12 1 0 1.254239 0.852570 2.411864 13 1 0 -0.474025 -1.955578 1.057072 14 1 0 1.132850 -1.299325 1.230955 15 1 0 1.363469 -0.956266 -1.014461 16 1 0 -0.017641 -2.009732 -1.182799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315369 0.000000 3 C 2.509279 1.510313 0.000000 4 C 3.580285 2.588540 1.573819 0.000000 5 C 3.780336 2.840719 2.596108 1.510557 0.000000 6 C 4.309430 3.693000 3.628886 2.495696 1.316100 7 H 1.073412 2.089631 3.488474 4.474314 4.399838 8 H 2.065962 1.075466 2.201021 2.978330 2.822304 9 H 4.012362 2.938264 2.944446 2.210976 1.076020 10 H 4.546070 4.122197 3.900653 2.743831 2.091476 11 H 4.891744 4.342525 4.520936 3.480940 2.092795 12 H 1.074625 2.093244 2.771954 3.831421 4.285368 13 H 3.220018 2.121379 1.085413 2.182241 3.209897 14 H 2.634346 2.131303 1.083475 2.176565 3.388265 15 H 3.897450 3.200628 2.178785 1.083299 2.118842 16 H 4.498664 3.383344 2.177635 1.085682 2.129279 6 7 8 9 10 6 C 0.000000 7 H 4.805667 0.000000 8 H 3.750148 2.404753 0.000000 9 H 2.071810 4.480881 2.522506 0.000000 10 H 1.074548 5.122163 4.421895 3.040648 0.000000 11 H 1.073329 5.190023 4.196646 2.417242 1.824536 12 H 4.697918 1.824884 3.037841 4.725763 4.694130 13 H 4.408107 4.109858 2.483973 3.286220 4.792722 14 H 4.214955 3.702706 3.063697 3.923547 4.227066 15 H 2.587185 4.838222 3.800890 3.066093 2.383642 16 H 3.176145 5.395513 3.617890 2.549323 3.473929 11 12 13 14 15 11 H 0.000000 12 H 5.390427 0.000000 13 H 5.247515 3.564836 0.000000 14 H 5.181418 2.457628 1.744405 0.000000 15 H 3.658942 3.876019 2.943850 2.283149 0.000000 16 H 4.084906 4.767814 2.286534 2.766679 1.745162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6176088 2.2453225 1.8067110 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8882451439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000024 0.000044 0.000041 Rot= 1.000000 -0.000044 0.000134 -0.000005 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683930483 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698711. 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= 4.11D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-06 4.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 4.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841324 -0.000407379 0.000346732 2 6 0.000188718 0.000669230 -0.000291158 3 6 -0.001437478 -0.000325865 0.000030142 4 6 0.001373002 0.000622175 0.000392801 5 6 -0.000028906 -0.000779955 -0.000492607 6 6 -0.000862454 0.000080547 -0.000024366 7 1 0.000161654 0.000019664 -0.000014297 8 1 0.000094387 0.000197761 -0.000102444 9 1 0.000025277 -0.000219917 -0.000132051 10 1 -0.000101278 0.000150100 0.000095351 11 1 -0.000125626 -0.000087096 -0.000055638 12 1 -0.000000984 -0.000169319 0.000109035 13 1 -0.000278565 0.000138882 -0.000168765 14 1 -0.000287893 -0.000224303 0.000096086 15 1 0.000050304 0.000270965 0.000220935 16 1 0.000388520 0.000064509 -0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437478 RMS 0.000422623 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 = 0.000000032 at pt 16 Maximum DWI gradient std dev = 0.023985166 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.54935 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221763 0.986441 2.164559 2 6 0 -0.431194 0.140911 1.397188 3 6 0 0.151750 -1.115104 0.794143 4 6 0 0.319520 -1.057796 -0.769134 5 6 0 -0.446276 0.056108 -1.443389 6 6 0 0.120780 1.014013 -2.145570 7 1 0 -0.250447 1.861514 2.568894 8 1 0 -1.465539 0.328959 1.170547 9 1 0 -1.516974 0.034450 -1.338320 10 1 0 1.186562 1.066684 -2.271992 11 1 0 -0.453281 1.786729 -2.620328 12 1 0 1.255988 0.842552 2.418529 13 1 0 -0.492641 -1.950685 1.048562 14 1 0 1.120098 -1.312970 1.238134 15 1 0 1.370800 -0.940269 -1.002719 16 1 0 0.003395 -2.009560 -1.185075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315345 0.000000 3 C 2.509867 1.510317 0.000000 4 C 3.577012 2.587164 1.573298 0.000000 5 C 3.785378 2.841883 2.595366 1.510578 0.000000 6 C 4.311401 3.690274 3.629878 2.495289 1.316128 7 H 1.073416 2.089508 3.488805 4.470980 4.404118 8 H 2.065751 1.075452 2.200595 2.978571 2.818866 9 H 4.024880 2.945040 2.941686 2.211263 1.076059 10 H 4.540954 4.115468 3.902848 2.742947 2.091413 11 H 4.898090 4.341617 4.521649 3.480727 2.092912 12 H 1.074629 2.093328 2.773156 3.827465 4.293089 13 H 3.222194 2.121341 1.085433 2.181943 3.199874 14 H 2.636770 2.132035 1.083502 2.176043 3.393887 15 H 3.881256 3.189934 2.178386 1.083312 2.118661 16 H 4.499306 3.388432 2.177008 1.085725 2.129769 6 7 8 9 10 6 C 0.000000 7 H 4.804398 0.000000 8 H 3.739297 2.404277 0.000000 9 H 2.072061 4.495395 2.526618 0.000000 10 H 1.074546 5.111842 4.407829 3.040783 0.000000 11 H 1.073327 5.193723 4.185749 2.417740 1.824524 12 H 4.706283 1.824894 3.037753 4.738805 4.696387 13 H 4.400932 4.111318 2.481570 3.269133 4.790649 14 H 4.226458 3.704951 3.063660 3.925278 4.241245 15 H 2.586093 4.820254 3.791944 3.066259 2.381776 16 H 3.174638 5.398327 3.629792 2.552056 3.470526 11 12 13 14 15 11 H 0.000000 12 H 5.403994 0.000000 13 H 5.237420 3.568850 0.000000 14 H 5.193399 2.461316 1.744575 0.000000 15 H 3.657929 3.859608 2.949764 2.285428 0.000000 16 H 4.084154 4.763350 2.288810 2.757572 1.745403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6228594 2.2440953 1.8067104 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8975975067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000026 0.000048 0.000041 Rot= 1.000000 -0.000044 0.000133 -0.000006 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684092211 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=4698711. 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= 4.11D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-06 4.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-08 4.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901806 -0.000446351 0.000368868 2 6 0.000203957 0.000710157 -0.000306823 3 6 -0.001543262 -0.000326308 0.000013327 4 6 0.001456613 0.000680374 0.000440021 5 6 -0.000017950 -0.000846206 -0.000534655 6 6 -0.000924888 0.000081875 -0.000022116 7 1 0.000173866 0.000020210 -0.000014381 8 1 0.000099915 0.000211037 -0.000108489 9 1 0.000027959 -0.000237447 -0.000143213 10 1 -0.000108519 0.000161884 0.000103547 11 1 -0.000134772 -0.000094088 -0.000060238 12 1 0.000000420 -0.000182046 0.000115574 13 1 -0.000297275 0.000146883 -0.000181637 14 1 -0.000305177 -0.000236898 0.000101130 15 1 0.000054862 0.000289120 0.000236633 16 1 0.000412445 0.000067804 -0.000007548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543262 RMS 0.000452780 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 = 0.000000033 at pt 16 Maximum DWI gradient std dev = 0.022144446 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.68040 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225812 0.984402 2.166226 2 6 0 -0.430214 0.144085 1.395788 3 6 0 0.144670 -1.116269 0.794051 4 6 0 0.325932 -1.054462 -0.766991 5 6 0 -0.446293 0.052237 -1.445807 6 6 0 0.116548 1.014361 -2.145656 7 1 0 -0.241526 1.863104 2.568358 8 1 0 -1.461903 0.340644 1.164377 9 1 0 -1.517317 0.021652 -1.345993 10 1 0 1.182515 1.075514 -2.266558 11 1 0 -0.461205 1.782146 -2.623918 12 1 0 1.257671 0.832490 2.425115 13 1 0 -0.511041 -1.945623 1.039866 14 1 0 1.107183 -1.326416 1.245100 15 1 0 1.377854 -0.924308 -0.990853 16 1 0 0.024394 -2.009193 -1.187060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315323 0.000000 3 C 2.510432 1.510322 0.000000 4 C 3.573619 2.585708 1.572745 0.000000 5 C 3.790440 2.843125 2.594534 1.510598 0.000000 6 C 4.313370 3.687568 3.630737 2.494913 1.316154 7 H 1.073421 2.089389 3.489123 4.467522 4.408479 8 H 2.065552 1.075439 2.200185 2.978733 2.815617 9 H 4.037458 2.951974 2.938853 2.211523 1.076100 10 H 4.535764 4.108678 3.904916 2.742123 2.091351 11 H 4.904474 4.340765 4.522213 3.480533 2.093025 12 H 1.074633 2.093411 2.774311 3.823384 4.300735 13 H 3.224389 2.121343 1.085454 2.181610 3.189704 14 H 2.639161 2.132761 1.083530 2.175505 3.399257 15 H 3.864909 3.179092 2.177952 1.083326 2.118522 16 H 4.499634 3.393284 2.176368 1.085769 2.130256 6 7 8 9 10 6 C 0.000000 7 H 4.803177 0.000000 8 H 3.728501 2.403823 0.000000 9 H 2.072305 4.510070 2.531162 0.000000 10 H 1.074543 5.101432 4.393666 3.040915 0.000000 11 H 1.073325 5.197552 4.174986 2.418224 1.824513 12 H 4.714571 1.824904 3.037672 4.751765 4.698564 13 H 4.393510 4.112825 2.479245 3.251936 4.788303 14 H 4.237667 3.707164 3.063626 3.926710 4.255196 15 H 2.585131 4.802087 3.782768 3.066428 2.380099 16 H 3.173213 5.400792 3.641437 2.554694 3.467273 11 12 13 14 15 11 H 0.000000 12 H 5.417482 0.000000 13 H 5.227051 3.572838 0.000000 14 H 5.205026 2.464946 1.744760 0.000000 15 H 3.657039 3.843126 2.955474 2.287889 0.000000 16 H 4.083456 4.758565 2.291273 2.748457 1.745659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6283374 2.2428720 1.8067564 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9083607286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000027 0.000053 0.000041 Rot= 1.000000 -0.000044 0.000132 -0.000007 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=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) = -231.684264649 A.U. after 9 cycles NFock= 9 Conv=0.85D-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=4698698. 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= 4.11D-02 5.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 2.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000958575 -0.000486081 0.000391538 2 6 0.000218206 0.000748173 -0.000320110 3 6 -0.001642125 -0.000322216 -0.000005346 4 6 0.001532375 0.000736931 0.000487217 5 6 -0.000004661 -0.000910088 -0.000575990 6 6 -0.000984033 0.000081664 -0.000021502 7 1 0.000185626 0.000020330 -0.000014066 8 1 0.000105436 0.000223446 -0.000113907 9 1 0.000031132 -0.000254247 -0.000154030 10 1 -0.000115771 0.000173095 0.000111272 11 1 -0.000143288 -0.000101057 -0.000064818 12 1 0.000001431 -0.000194335 0.000121666 13 1 -0.000313966 0.000154852 -0.000194114 14 1 -0.000321669 -0.000247803 0.000105179 15 1 0.000058281 0.000305856 0.000251530 16 1 0.000434450 0.000071481 -0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642125 RMS 0.000481205 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 = 0.000000034 at pt 16 Maximum DWI gradient std dev = 0.020618058 at pt 16 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 1.81144 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229865 0.982309 2.167895 2 6 0 -0.429229 0.147236 1.394416 3 6 0 0.137588 -1.117345 0.793883 4 6 0 0.332287 -1.051085 -0.764770 5 6 0 -0.446247 0.048317 -1.448261 6 6 0 0.112310 1.014686 -2.145737 7 1 0 -0.232521 1.864610 2.567876 8 1 0 -1.458178 0.352289 1.158286 9 1 0 -1.517502 0.008729 -1.353774 10 1 0 1.178367 1.084416 -2.261049 11 1 0 -0.469107 1.777471 -2.627542 12 1 0 1.259286 0.822373 2.431632 13 1 0 -0.529218 -1.940393 1.030995 14 1 0 1.094115 -1.339651 1.251853 15 1 0 1.384631 -0.908392 -0.978873 16 1 0 0.045341 -2.008630 -1.188754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315303 0.000000 3 C 2.510971 1.510327 0.000000 4 C 3.570113 2.584176 1.572163 0.000000 5 C 3.795531 2.844449 2.593616 1.510617 0.000000 6 C 4.315355 3.684890 3.631468 2.494569 1.316179 7 H 1.073425 2.089276 3.489425 4.463947 4.412931 8 H 2.065364 1.075426 2.199792 2.978820 2.812560 9 H 4.050099 2.959066 2.935949 2.211753 1.076142 10 H 4.530521 4.101840 3.906863 2.741362 2.091290 11 H 4.910913 4.339978 4.522631 3.480357 2.093132 12 H 1.074637 2.093493 2.775416 3.819183 4.308315 13 H 3.226599 2.121384 1.085477 2.181245 3.179397 14 H 2.641507 2.133479 1.083559 2.174953 3.404378 15 H 3.848426 3.168113 2.177485 1.083341 2.118427 16 H 4.499651 3.397903 2.175717 1.085814 2.130736 6 7 8 9 10 6 C 0.000000 7 H 4.802023 0.000000 8 H 3.717764 2.403393 0.000000 9 H 2.072544 4.524910 2.536139 0.000000 10 H 1.074540 5.090955 4.379410 3.041045 0.000000 11 H 1.073323 5.201533 4.164361 2.418691 1.824504 12 H 4.722801 1.824914 3.037598 4.764648 4.700688 13 H 4.385850 4.114375 2.477007 3.234641 4.785694 14 H 4.248583 3.709335 3.063595 3.927844 4.268919 15 H 2.584300 4.783738 3.773371 3.066600 2.378614 16 H 3.171868 5.402912 3.652821 2.557234 3.464173 11 12 13 14 15 11 H 0.000000 12 H 5.430912 0.000000 13 H 5.216419 3.576788 0.000000 14 H 5.216303 2.468503 1.744958 0.000000 15 H 3.656271 3.826591 2.960981 2.290528 0.000000 16 H 4.082810 4.753465 2.293917 2.739347 1.745930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6340694 2.2416397 1.8068415 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9204040676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000029 0.000057 0.000042 Rot= 1.000000 -0.000044 0.000131 -0.000009 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=4722822. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684447093 A.U. after 9 cycles NFock= 9 Conv=0.87D-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=4698738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-08 4.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 2.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011402 -0.000526322 0.000414643 2 6 0.000231338 0.000783271 -0.000331029 3 6 -0.001733590 -0.000313734 -0.000025535 4 6 0.001600029 0.000791415 0.000533908 5 6 0.000010843 -0.000971287 -0.000616443 6 6 -0.001039669 0.000080026 -0.000022437 7 1 0.000196884 0.000020031 -0.000013355 8 1 0.000110898 0.000234954 -0.000118685 9 1 0.000034786 -0.000270241 -0.000164466 10 1 -0.000123018 0.000183694 0.000118507 11 1 -0.000151142 -0.000107961 -0.000069349 12 1 0.000002065 -0.000206135 0.000127289 13 1 -0.000328592 0.000162713 -0.000206077 14 1 -0.000337248 -0.000256985 0.000108263 15 1 0.000060596 0.000321083 0.000265503 16 1 0.000454417 0.000075478 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733590 RMS 0.000507788 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 = 0.000000034 at pt 16 Maximum DWI gradient std dev = 0.019338682 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 1.94249 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233924 0.980158 2.169575 2 6 0 -0.428242 0.150366 1.393072 3 6 0 0.130506 -1.118328 0.793640 4 6 0 0.338585 -1.047666 -0.762474 5 6 0 -0.446136 0.044350 -1.450754 6 6 0 0.108062 1.014986 -2.145821 7 1 0 -0.223431 1.866027 2.567461 8 1 0 -1.454367 0.363899 1.152273 9 1 0 -1.517522 -0.004318 -1.361665 10 1 0 1.174111 1.093386 -2.255472 11 1 0 -0.476991 1.772702 -2.631208 12 1 0 1.260832 0.812191 2.438092 13 1 0 -0.547162 -1.934998 1.021958 14 1 0 1.080903 -1.352663 1.258395 15 1 0 1.391130 -0.892530 -0.966791 16 1 0 0.066223 -2.007873 -1.190158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315285 0.000000 3 C 2.511481 1.510332 0.000000 4 C 3.566502 2.582573 1.571554 0.000000 5 C 3.800658 2.845858 2.592614 1.510634 0.000000 6 C 4.317371 3.682248 3.632075 2.494257 1.316201 7 H 1.073429 2.089169 3.489711 4.460261 4.417483 8 H 2.065188 1.075413 2.199418 2.978833 2.809696 9 H 4.062808 2.966317 2.932978 2.211953 1.076185 10 H 4.525242 4.094960 3.908693 2.740666 2.091231 11 H 4.917423 4.339261 4.522908 3.480201 2.093232 12 H 1.074642 2.093573 2.776466 3.814870 4.315836 13 H 3.228816 2.121465 1.085501 2.180850 3.168964 14 H 2.643799 2.134186 1.083588 2.174390 3.409250 15 H 3.831824 3.157008 2.176987 1.083357 2.118375 16 H 4.499362 3.402289 2.175058 1.085860 2.131207 6 7 8 9 10 6 C 0.000000 7 H 4.800956 0.000000 8 H 3.707091 2.402987 0.000000 9 H 2.072777 4.539922 2.541546 0.000000 10 H 1.074537 5.080431 4.365063 3.041173 0.000000 11 H 1.073322 5.205685 4.153880 2.419141 1.824495 12 H 4.730989 1.824923 3.037532 4.777456 4.702779 13 H 4.377961 4.115965 2.474860 3.217263 4.782827 14 H 4.259210 3.711455 3.063566 3.928685 4.282418 15 H 2.583601 4.765226 3.763761 3.066774 2.377322 16 H 3.170603 5.404692 3.663944 2.559668 3.461231 11 12 13 14 15 11 H 0.000000 12 H 5.444301 0.000000 13 H 5.205534 3.580688 0.000000 14 H 5.227232 2.471973 1.745168 0.000000 15 H 3.655629 3.810023 2.966283 2.293341 0.000000 16 H 4.082212 4.748057 2.296739 2.730254 1.746213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6400778 2.2403875 1.8069592 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9336074434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000030 0.000061 0.000042 Rot= 1.000000 -0.000043 0.000130 -0.000010 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722822. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684638804 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 9.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-06 4.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.56D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060073 -0.000566821 0.000438097 2 6 0.000243254 0.000815467 -0.000339597 3 6 -0.001817237 -0.000301035 -0.000046896 4 6 0.001659378 0.000843419 0.000579612 5 6 0.000028413 -0.001029508 -0.000655860 6 6 -0.001091595 0.000077073 -0.000024832 7 1 0.000207589 0.000019323 -0.000012251 8 1 0.000116256 0.000245531 -0.000122815 9 1 0.000038903 -0.000285362 -0.000174487 10 1 -0.000130239 0.000193647 0.000125236 11 1 -0.000158305 -0.000114757 -0.000073805 12 1 0.000002335 -0.000217400 0.000132427 13 1 -0.000341125 0.000170396 -0.000217410 14 1 -0.000351800 -0.000264426 0.000110422 15 1 0.000061856 0.000334727 0.000278440 16 1 0.000472245 0.000079727 0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817237 RMS 0.000532433 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.018257285 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.07353 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237985 0.977945 2.171273 2 6 0 -0.427252 0.153478 1.391758 3 6 0 0.123428 -1.119215 0.793326 4 6 0 0.344822 -1.044204 -0.760107 5 6 0 -0.445958 0.040337 -1.453288 6 6 0 0.103804 1.015259 -2.145913 7 1 0 -0.214254 1.867350 2.567121 8 1 0 -1.450468 0.375480 1.146337 9 1 0 -1.517374 -0.017487 -1.369667 10 1 0 1.169743 1.102424 -2.249837 11 1 0 -0.484856 1.767833 -2.634924 12 1 0 1.262306 0.801936 2.444502 13 1 0 -0.564866 -1.929440 1.012767 14 1 0 1.067558 -1.365442 1.264728 15 1 0 1.397351 -0.876731 -0.954618 16 1 0 0.087028 -2.006925 -1.191274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315268 0.000000 3 C 2.511960 1.510337 0.000000 4 C 3.562792 2.580903 1.570922 0.000000 5 C 3.805828 2.847356 2.591532 1.510649 0.000000 6 C 4.319431 3.679647 3.632560 2.493980 1.316222 7 H 1.073433 2.089068 3.489979 4.456473 4.422144 8 H 2.065026 1.075401 2.199064 2.978774 2.807029 9 H 4.075589 2.973728 2.929945 2.212122 1.076229 10 H 4.519942 4.088044 3.910408 2.740036 2.091174 11 H 4.924017 4.338620 4.523047 3.480065 2.093327 12 H 1.074647 2.093651 2.777453 3.810450 4.323305 13 H 3.231036 2.121584 1.085526 2.180426 3.158416 14 H 2.646030 2.134880 1.083618 2.173821 3.413877 15 H 3.815120 3.145789 2.176462 1.083374 2.118366 16 H 4.498773 3.406447 2.174395 1.085908 2.131668 6 7 8 9 10 6 C 0.000000 7 H 4.799990 0.000000 8 H 3.696483 2.402609 0.000000 9 H 2.073002 4.555110 2.547386 0.000000 10 H 1.074534 5.069875 4.350626 3.041298 0.000000 11 H 1.073321 5.210028 4.143547 2.419573 1.824488 12 H 4.739150 1.824930 3.037473 4.790194 4.704856 13 H 4.369855 4.117592 2.472810 3.199817 4.779712 14 H 4.269547 3.713517 3.063541 3.929236 4.295692 15 H 2.583036 4.746567 3.753947 3.066951 2.376226 16 H 3.169419 5.406137 3.674803 2.561991 3.458450 11 12 13 14 15 11 H 0.000000 12 H 5.457664 0.000000 13 H 5.194408 3.584528 0.000000 14 H 5.237813 2.475342 1.745390 0.000000 15 H 3.655112 3.793439 2.971380 2.296323 0.000000 16 H 4.081663 4.742346 2.299732 2.721193 1.746509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6463820 2.2391061 1.8071035 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9478568920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000032 0.000064 0.000042 Rot= 1.000000 -0.000043 0.000129 -0.000011 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=4722849. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684839014 A.U. after 9 cycles NFock= 9 Conv=0.91D-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=4698770. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 5.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 9.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-06 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.53D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104391 -0.000607317 0.000461823 2 6 0.000253882 0.000844794 -0.000345844 3 6 -0.001892700 -0.000284326 -0.000069085 4 6 0.001710284 0.000892558 0.000623858 5 6 0.000047872 -0.001084471 -0.000694093 6 6 -0.001139629 0.000072920 -0.000028594 7 1 0.000217692 0.000018218 -0.000010761 8 1 0.000121469 0.000255153 -0.000126292 9 1 0.000043459 -0.000299544 -0.000184061 10 1 -0.000137412 0.000202916 0.000131444 11 1 -0.000164752 -0.000121404 -0.000078159 12 1 0.000002256 -0.000228085 0.000137067 13 1 -0.000351558 0.000177830 -0.000228004 14 1 -0.000365219 -0.000270125 0.000111701 15 1 0.000062115 0.000346728 0.000290235 16 1 0.000487850 0.000084156 0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892700 RMS 0.000555056 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.017337407 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.20458 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242050 0.975667 2.172994 2 6 0 -0.426263 0.156575 1.390474 3 6 0 0.116357 -1.120003 0.792942 4 6 0 0.350997 -1.040701 -0.757670 5 6 0 -0.445711 0.036277 -1.455865 6 6 0 0.099534 1.015505 -2.146017 7 1 0 -0.204989 1.868576 2.566867 8 1 0 -1.446483 0.387038 1.140477 9 1 0 -1.517052 -0.030777 -1.377782 10 1 0 1.165258 1.111529 -2.244147 11 1 0 -0.492703 1.762862 -2.638694 12 1 0 1.263707 0.791601 2.450870 13 1 0 -0.582323 -1.923723 1.003434 14 1 0 1.054090 -1.377978 1.270855 15 1 0 1.403296 -0.861002 -0.942367 16 1 0 0.107743 -2.005789 -1.192105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315253 0.000000 3 C 2.512404 1.510342 0.000000 4 C 3.558988 2.579171 1.570268 0.000000 5 C 3.811048 2.848946 2.590374 1.510662 0.000000 6 C 4.321546 3.677090 3.632927 2.493737 1.316241 7 H 1.073437 2.088973 3.490226 4.452590 4.426922 8 H 2.064877 1.075388 2.198732 2.978646 2.804562 9 H 4.088445 2.981302 2.926855 2.212259 1.076274 10 H 4.514632 4.081096 3.912013 2.739476 2.091119 11 H 4.930708 4.338060 4.523051 3.479949 2.093415 12 H 1.074653 2.093728 2.778375 3.805929 4.330727 13 H 3.233252 2.121743 1.085553 2.179977 3.147763 14 H 2.648189 2.135557 1.083648 2.173249 3.418263 15 H 3.798332 3.134469 2.175912 1.083392 2.118399 16 H 4.497889 3.410380 2.173730 1.085956 2.132114 6 7 8 9 10 6 C 0.000000 7 H 4.799140 0.000000 8 H 3.685944 2.402259 0.000000 9 H 2.073220 4.570482 2.553660 0.000000 10 H 1.074531 5.059303 4.336099 3.041421 0.000000 11 H 1.073321 5.214578 4.133367 2.419986 1.824482 12 H 4.747294 1.824938 3.037421 4.802864 4.706934 13 H 4.361540 4.119251 2.470864 3.182318 4.776356 14 H 4.279597 3.715513 3.063518 3.929504 4.308741 15 H 2.582604 4.727780 3.743940 3.067131 2.375326 16 H 3.168317 5.407251 3.685400 2.564196 3.455836 11 12 13 14 15 11 H 0.000000 12 H 5.471013 0.000000 13 H 5.183052 3.588297 0.000000 14 H 5.248049 2.478597 1.745622 0.000000 15 H 3.654722 3.776856 2.976273 2.299471 0.000000 16 H 4.081162 4.736339 2.302892 2.712175 1.746815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6529992 2.2377871 1.8072685 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9630414029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000033 0.000068 0.000043 Rot= 1.000000 -0.000043 0.000128 -0.000011 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685046923 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 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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 5.43D-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= 1.05D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 2.49D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144180 -0.000647543 0.000485755 2 6 0.000263181 0.000871300 -0.000349811 3 6 -0.001959674 -0.000263840 -0.000091767 4 6 0.001752664 0.000938472 0.000666187 5 6 0.000069018 -0.001135923 -0.000731006 6 6 -0.001183609 0.000067680 -0.000033628 7 1 0.000227144 0.000016731 -0.000008891 8 1 0.000126500 0.000263802 -0.000129115 9 1 0.000048424 -0.000312725 -0.000193157 10 1 -0.000144510 0.000211469 0.000137117 11 1 -0.000170459 -0.000127860 -0.000082383 12 1 0.000001840 -0.000238144 0.000141202 13 1 -0.000359900 0.000184947 -0.000237760 14 1 -0.000377407 -0.000274097 0.000112147 15 1 0.000061439 0.000357040 0.000300792 16 1 0.000501168 0.000088692 0.000014318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959674 RMS 0.000575585 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.016551432 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.33563 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246117 0.973321 2.174745 2 6 0 -0.425274 0.159659 1.389221 3 6 0 0.109296 -1.120689 0.792491 4 6 0 0.357108 -1.037159 -0.755167 5 6 0 -0.445392 0.032172 -1.458486 6 6 0 0.095253 1.015722 -2.146138 7 1 0 -0.195636 1.869699 2.566708 8 1 0 -1.442411 0.398577 1.134693 9 1 0 -1.516551 -0.044190 -1.386014 10 1 0 1.160653 1.120703 -2.238407 11 1 0 -0.500532 1.757785 -2.642524 12 1 0 1.265033 0.781178 2.457202 13 1 0 -0.599526 -1.917848 0.993969 14 1 0 1.040508 -1.390262 1.276779 15 1 0 1.408965 -0.845353 -0.930051 16 1 0 0.128354 -2.004467 -1.192651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315241 0.000000 3 C 2.512812 1.510346 0.000000 4 C 3.555099 2.577381 1.569597 0.000000 5 C 3.816322 2.850631 2.589144 1.510672 0.000000 6 C 4.323724 3.674583 3.633180 2.493529 1.316257 7 H 1.073440 2.088886 3.490452 4.448618 4.431825 8 H 2.064743 1.075376 2.198423 2.978452 2.802299 9 H 4.101381 2.989042 2.923715 2.212363 1.076320 10 H 4.509324 4.074120 3.913507 2.738987 2.091066 11 H 4.937504 4.337585 4.522923 3.479853 2.093497 12 H 1.074658 2.093802 2.779225 3.801314 4.338107 13 H 3.235460 2.121939 1.085580 2.179505 3.137017 14 H 2.650269 2.136215 1.083679 2.172676 3.422410 15 H 3.781475 3.123061 2.175340 1.083411 2.118475 16 H 4.496715 3.414090 2.173066 1.086005 2.132545 6 7 8 9 10 6 C 0.000000 7 H 4.798418 0.000000 8 H 3.675477 2.401940 0.000000 9 H 2.073430 4.586044 2.560371 0.000000 10 H 1.074528 5.048727 4.321483 3.041540 0.000000 11 H 1.073320 5.219347 4.123342 2.420377 1.824478 12 H 4.755432 1.824944 3.037378 4.815469 4.709025 13 H 4.353025 4.120941 2.469025 3.164783 4.772764 14 H 4.289362 3.717434 3.063497 3.929494 4.321563 15 H 2.582307 4.708883 3.733748 3.067313 2.374622 16 H 3.167298 5.408042 3.695735 2.566279 3.453394 11 12 13 14 15 11 H 0.000000 12 H 5.484358 0.000000 13 H 5.171476 3.591987 0.000000 14 H 5.257940 2.481726 1.745864 0.000000 15 H 3.654459 3.760293 2.980963 2.302778 0.000000 16 H 4.080707 4.730041 2.306214 2.703213 1.747132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6599448 2.2364226 1.8074487 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9790505931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000034 0.000071 0.000043 Rot= 1.000000 -0.000043 0.000127 -0.000012 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685261713 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 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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 5.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 8.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-06 4.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.45D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179283 -0.000687229 0.000509832 2 6 0.000271138 0.000895046 -0.000351547 3 6 -0.002017913 -0.000239839 -0.000114614 4 6 0.001786495 0.000980831 0.000706156 5 6 0.000091627 -0.001183630 -0.000766475 6 6 -0.001223393 0.000061466 -0.000039830 7 1 0.000235896 0.000014879 -0.000006650 8 1 0.000131316 0.000271464 -0.000131287 9 1 0.000053763 -0.000324848 -0.000201748 10 1 -0.000151506 0.000219274 0.000142246 11 1 -0.000175406 -0.000134083 -0.000086452 12 1 0.000001101 -0.000247534 0.000144829 13 1 -0.000366178 0.000191684 -0.000246584 14 1 -0.000388278 -0.000276371 0.000111814 15 1 0.000059901 0.000365631 0.000310025 16 1 0.000512154 0.000093260 0.000020286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017913 RMS 0.000593962 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.015878159 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.46667 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250184 0.970906 2.176530 2 6 0 -0.424287 0.162735 1.388001 3 6 0 0.102246 -1.121271 0.791975 4 6 0 0.363152 -1.033579 -0.752601 5 6 0 -0.445001 0.028022 -1.461154 6 6 0 0.090959 1.015910 -2.146279 7 1 0 -0.186193 1.870717 2.566653 8 1 0 -1.438253 0.410101 1.128985 9 1 0 -1.515866 -0.057724 -1.394365 10 1 0 1.155922 1.129944 -2.232621 11 1 0 -0.508344 1.752601 -2.646419 12 1 0 1.266281 0.770662 2.463504 13 1 0 -0.616470 -1.911821 0.984386 14 1 0 1.026823 -1.402284 1.282501 15 1 0 1.414360 -0.829792 -0.917683 16 1 0 0.148848 -2.002964 -1.192917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315230 0.000000 3 C 2.513181 1.510349 0.000000 4 C 3.551131 2.575539 1.568910 0.000000 5 C 3.821657 2.852413 2.587846 1.510680 0.000000 6 C 4.325975 3.672127 3.633319 2.493357 1.316272 7 H 1.073444 2.088806 3.490654 4.444565 4.436861 8 H 2.064624 1.075364 2.198139 2.978194 2.800242 9 H 4.114402 2.996950 2.920532 2.212434 1.076367 10 H 4.504028 4.067118 3.914892 2.738571 2.091015 11 H 4.944416 4.337198 4.522667 3.479777 2.093571 12 H 1.074665 2.093873 2.779999 3.796612 4.345451 13 H 3.237655 2.122174 1.085608 2.179012 3.126189 14 H 2.652261 2.136851 1.083709 2.172106 3.426322 15 H 3.764568 3.111576 2.174749 1.083430 2.118592 16 H 4.495258 3.417583 2.172407 1.086054 2.132959 6 7 8 9 10 6 C 0.000000 7 H 4.797836 0.000000 8 H 3.665085 2.401654 0.000000 9 H 2.073632 4.601801 2.567524 0.000000 10 H 1.074525 5.038159 4.306775 3.041657 0.000000 11 H 1.073320 5.224352 4.113479 2.420747 1.824475 12 H 4.763573 1.824950 3.037343 4.828014 4.711141 13 H 4.344321 4.122657 2.467298 3.147229 4.768945 14 H 4.298842 3.719273 3.063480 3.929214 4.334158 15 H 2.582142 4.689895 3.723384 3.067498 2.374114 16 H 3.166363 5.408514 3.705807 2.568232 3.451129 11 12 13 14 15 11 H 0.000000 12 H 5.497710 0.000000 13 H 5.159692 3.595588 0.000000 14 H 5.267490 2.484714 1.746113 0.000000 15 H 3.654323 3.743769 2.985452 2.306239 0.000000 16 H 4.080299 4.723460 2.309690 2.694318 1.747458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6672333 2.2350055 1.8076388 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9957730106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000036 0.000073 0.000044 Rot= 1.000000 -0.000043 0.000126 -0.000013 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685482549 A.U. after 9 cycles NFock= 9 Conv=0.96D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 5.54D-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= 1.04D-03 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.41D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209564 -0.000726096 0.000534000 2 6 0.000277768 0.000916103 -0.000351114 3 6 -0.002067231 -0.000212606 -0.000137316 4 6 0.001811807 0.001019332 0.000743348 5 6 0.000115452 -0.001227387 -0.000800385 6 6 -0.001258862 0.000054392 -0.000047091 7 1 0.000243904 0.000012684 -0.000004050 8 1 0.000135887 0.000278128 -0.000132815 9 1 0.000059437 -0.000335862 -0.000209808 10 1 -0.000158373 0.000226300 0.000146822 11 1 -0.000179578 -0.000140035 -0.000090342 12 1 0.000000053 -0.000256214 0.000147949 13 1 -0.000370434 0.000197982 -0.000254397 14 1 -0.000397754 -0.000276991 0.000110757 15 1 0.000057578 0.000372484 0.000317861 16 1 0.000520780 0.000097787 0.000026579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067231 RMS 0.000610140 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.015301102 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.59772 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254252 0.968417 2.178355 2 6 0 -0.423302 0.165804 1.386813 3 6 0 0.095213 -1.121745 0.791397 4 6 0 0.369128 -1.029963 -0.749977 5 6 0 -0.444536 0.023827 -1.463871 6 6 0 0.086650 1.016069 -2.146443 7 1 0 -0.176662 1.871624 2.566710 8 1 0 -1.434009 0.421615 1.123352 9 1 0 -1.514992 -0.071379 -1.402841 10 1 0 1.151060 1.139253 -2.226790 11 1 0 -0.516137 1.747306 -2.650384 12 1 0 1.267450 0.760046 2.469781 13 1 0 -0.633149 -1.905643 0.974696 14 1 0 1.013045 -1.414038 1.288025 15 1 0 1.419483 -0.814328 -0.905275 16 1 0 0.169214 -2.001286 -1.192906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315221 0.000000 3 C 2.513508 1.510351 0.000000 4 C 3.547090 2.573650 1.568211 0.000000 5 C 3.827058 2.854297 2.586484 1.510685 0.000000 6 C 4.328307 3.669727 3.633348 2.493222 1.316285 7 H 1.073447 2.088734 3.490832 4.440440 4.442038 8 H 2.064522 1.075351 2.197880 2.977876 2.798396 9 H 4.127514 3.005031 2.917312 2.212470 1.076414 10 H 4.498751 4.060092 3.916169 2.738228 2.090968 11 H 4.951453 4.336902 4.522284 3.479722 2.093638 12 H 1.074672 2.093940 2.780693 3.791827 4.352762 13 H 3.239830 2.122444 1.085636 2.178502 3.115292 14 H 2.654157 2.137464 1.083739 2.171542 3.430004 15 H 3.747629 3.100030 2.174142 1.083449 2.118749 16 H 4.493525 3.420863 2.171756 1.086103 2.133353 6 7 8 9 10 6 C 0.000000 7 H 4.797408 0.000000 8 H 3.654770 2.401402 0.000000 9 H 2.073824 4.617762 2.575122 0.000000 10 H 1.074522 5.027610 4.291974 3.041769 0.000000 11 H 1.073321 5.229605 4.103782 2.421093 1.824474 12 H 4.771725 1.824955 3.037316 4.840502 4.713292 13 H 4.335437 4.124395 2.465686 3.129673 4.764904 14 H 4.308038 3.721023 3.063464 3.928672 4.346524 15 H 2.582110 4.670835 3.712857 3.067685 2.373801 16 H 3.165514 5.408676 3.715619 2.570051 3.449047 11 12 13 14 15 11 H 0.000000 12 H 5.511075 0.000000 13 H 5.147712 3.599091 0.000000 14 H 5.276699 2.487551 1.746369 0.000000 15 H 3.654312 3.727301 2.989742 2.309850 0.000000 16 H 4.079938 4.716604 2.313316 2.685503 1.747791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6748781 2.2335289 1.8078332 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0130948369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000037 0.000076 0.000044 Rot= 1.000000 -0.000043 0.000125 -0.000014 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685708584 A.U. after 9 cycles NFock= 9 Conv=0.97D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 5.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-06 5.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 2.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234913 -0.000763866 0.000558210 2 6 0.000283115 0.000934548 -0.000348584 3 6 -0.002107503 -0.000182450 -0.000159580 4 6 0.001828686 0.001053704 0.000777372 5 6 0.000140231 -0.001267012 -0.000832632 6 6 -0.001289915 0.000046569 -0.000055296 7 1 0.000251122 0.000010167 -0.000001104 8 1 0.000140187 0.000283792 -0.000133710 9 1 0.000065404 -0.000345719 -0.000217314 10 1 -0.000165081 0.000232519 0.000150841 11 1 -0.000182962 -0.000145674 -0.000094027 12 1 -0.000001291 -0.000264144 0.000150571 13 1 -0.000372727 0.000203787 -0.000261126 14 1 -0.000405772 -0.000276015 0.000109034 15 1 0.000054554 0.000377595 0.000324239 16 1 0.000527038 0.000102198 0.000033106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107503 RMS 0.000624086 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 = 0.000000036 at pt 16 Maximum DWI gradient std dev = 0.014807321 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.72876 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258317 0.965855 2.180226 2 6 0 -0.422320 0.168870 1.385659 3 6 0 0.088198 -1.122108 0.790758 4 6 0 0.375034 -1.026314 -0.747297 5 6 0 -0.443995 0.019588 -1.466640 6 6 0 0.082327 1.016197 -2.146632 7 1 0 -0.167042 1.872417 2.566889 8 1 0 -1.429679 0.433123 1.117796 9 1 0 -1.513926 -0.085157 -1.411445 10 1 0 1.146063 1.148631 -2.220917 11 1 0 -0.523911 1.741900 -2.654420 12 1 0 1.268538 0.749326 2.476038 13 1 0 -0.649558 -1.899319 0.964912 14 1 0 0.999186 -1.425513 1.293354 15 1 0 1.424335 -0.798969 -0.892843 16 1 0 0.189437 -1.999437 -1.192619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315214 0.000000 3 C 2.513792 1.510351 0.000000 4 C 3.542986 2.571719 1.567503 0.000000 5 C 3.832531 2.856285 2.585062 1.510686 0.000000 6 C 4.330728 3.667385 3.633269 2.493123 1.316295 7 H 1.073450 2.088670 3.490984 4.436251 4.447363 8 H 2.064435 1.075339 2.197646 2.977502 2.796765 9 H 4.140721 3.013291 2.914064 2.212473 1.076462 10 H 4.493502 4.053042 3.917337 2.737960 2.090923 11 H 4.958622 4.336702 4.521778 3.479688 2.093697 12 H 1.074679 2.094005 2.781301 3.786970 4.360046 13 H 3.241982 2.122751 1.085665 2.177978 3.104337 14 H 2.655950 2.138050 1.083769 2.170987 3.433461 15 H 3.730678 3.088434 2.173522 1.083468 2.118947 16 H 4.491524 3.423934 2.171116 1.086152 2.133726 6 7 8 9 10 6 C 0.000000 7 H 4.797143 0.000000 8 H 3.644534 2.401186 0.000000 9 H 2.074007 4.633933 2.583171 0.000000 10 H 1.074519 5.017091 4.277080 3.041878 0.000000 11 H 1.073322 5.235118 4.094256 2.421416 1.824475 12 H 4.779895 1.824959 3.037298 4.852936 4.715489 13 H 4.326383 4.126154 2.464193 3.112135 4.760647 14 H 4.316952 3.722677 3.063452 3.927877 4.358657 15 H 2.582208 4.651724 3.702178 3.067874 2.373681 16 H 3.164753 5.408534 3.725172 2.571730 3.447153 11 12 13 14 15 11 H 0.000000 12 H 5.524462 0.000000 13 H 5.135546 3.602487 0.000000 14 H 5.285570 2.490225 1.746632 0.000000 15 H 3.654427 3.710910 2.993836 2.313605 0.000000 16 H 4.079624 4.709481 2.317084 2.676779 1.748131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6828923 2.2319859 1.8080263 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0308988564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000038 0.000078 0.000045 Rot= 1.000000 -0.000043 0.000124 -0.000015 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685938965 A.U. after 9 cycles NFock= 9 Conv=0.98D-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=4698802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 5.54D-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= 1.04D-03 8.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-06 5.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.31D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255239 -0.000800261 0.000582420 2 6 0.000287249 0.000950468 -0.000344039 3 6 -0.002138665 -0.000149696 -0.000181134 4 6 0.001837268 0.001083712 0.000807868 5 6 0.000165683 -0.001302356 -0.000863126 6 6 -0.001316476 0.000038107 -0.000064324 7 1 0.000257509 0.000007354 0.000002171 8 1 0.000144194 0.000288456 -0.000133989 9 1 0.000071617 -0.000354379 -0.000224246 10 1 -0.000171602 0.000237907 0.000154301 11 1 -0.000185548 -0.000150962 -0.000097484 12 1 -0.000002917 -0.000271285 0.000152704 13 1 -0.000373127 0.000209052 -0.000266713 14 1 -0.000412279 -0.000273514 0.000106704 15 1 0.000050915 0.000380975 0.000329111 16 1 0.000530939 0.000106423 0.000039776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138665 RMS 0.000635781 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.014386595 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.85981 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262381 0.963216 2.182147 2 6 0 -0.421341 0.171937 1.384540 3 6 0 0.081205 -1.122359 0.790063 4 6 0 0.380866 -1.022633 -0.744567 5 6 0 -0.443377 0.015304 -1.469463 6 6 0 0.077989 1.016295 -2.146848 7 1 0 -0.157333 1.873093 2.567199 8 1 0 -1.425263 0.444629 1.112317 9 1 0 -1.512661 -0.099057 -1.420182 10 1 0 1.140927 1.158078 -2.215003 11 1 0 -0.531665 1.736379 -2.658533 12 1 0 1.269541 0.738496 2.482282 13 1 0 -0.665692 -1.892851 0.955048 14 1 0 0.985256 -1.436704 1.298490 15 1 0 1.428919 -0.783725 -0.880402 16 1 0 0.209505 -1.997424 -1.192062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315209 0.000000 3 C 2.514030 1.510350 0.000000 4 C 3.538826 2.569753 1.566790 0.000000 5 C 3.838084 2.858383 2.583587 1.510684 0.000000 6 C 4.333246 3.665102 3.633084 2.493061 1.316304 7 H 1.073453 2.088615 3.491109 4.432006 4.452846 8 H 2.064367 1.075325 2.197440 2.977075 2.795354 9 H 4.154031 3.021735 2.910797 2.212440 1.076510 10 H 4.488290 4.045969 3.918396 2.737768 2.090881 11 H 4.965932 4.336599 4.521151 3.479674 2.093749 12 H 1.074687 2.094065 2.781821 3.782046 4.367308 13 H 3.244104 2.123092 1.085694 2.177441 3.093336 14 H 2.657633 2.138608 1.083799 2.170443 3.436697 15 H 3.713734 3.076803 2.172892 1.083487 2.119183 16 H 4.489262 3.426802 2.170488 1.086201 2.134076 6 7 8 9 10 6 C 0.000000 7 H 4.797053 0.000000 8 H 3.634381 2.401007 0.000000 9 H 2.074179 4.650322 2.591676 0.000000 10 H 1.074516 5.006613 4.262088 3.041982 0.000000 11 H 1.073323 5.240905 4.084905 2.421713 1.824477 12 H 4.788091 1.824963 3.037290 4.865323 4.717740 13 H 4.317169 4.127928 2.462822 3.094635 4.756181 14 H 4.325586 3.724229 3.063441 3.926839 4.370556 15 H 2.582435 4.632583 3.691359 3.068065 2.373752 16 H 3.164081 5.408097 3.734467 2.573264 3.445453 11 12 13 14 15 11 H 0.000000 12 H 5.537878 0.000000 13 H 5.123206 3.605767 0.000000 14 H 5.294104 2.492724 1.746898 0.000000 15 H 3.654664 3.694618 2.997738 2.317496 0.000000 16 H 4.079357 4.702099 2.320988 2.668155 1.748476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6912882 2.2303699 1.8082124 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0490636515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000039 0.000079 0.000046 Rot= 1.000000 -0.000042 0.000123 -0.000016 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686172836 A.U. after 9 cycles NFock= 9 Conv=0.99D-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=4698844. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 5.48D-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= 1.04D-03 7.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001270478 -0.000835001 0.000606588 2 6 0.000290266 0.000963950 -0.000337574 3 6 -0.002160713 -0.000114687 -0.000201731 4 6 0.001837739 0.001109153 0.000834513 5 6 0.000191519 -0.001333296 -0.000891782 6 6 -0.001338490 0.000029114 -0.000074047 7 1 0.000263026 0.000004273 0.000005756 8 1 0.000147891 0.000292125 -0.000133670 9 1 0.000078029 -0.000361807 -0.000230586 10 1 -0.000177905 0.000242440 0.000157202 11 1 -0.000187333 -0.000155864 -0.000100690 12 1 -0.000004808 -0.000277603 0.000154364 13 1 -0.000371720 0.000213733 -0.000271112 14 1 -0.000417236 -0.000269570 0.000103826 15 1 0.000046749 0.000382648 0.000332444 16 1 0.000532509 0.000110391 0.000046499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160713 RMS 0.000645217 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.014030826 at pt 16 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 2.99085 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266439 0.960499 2.184125 2 6 0 -0.420365 0.175007 1.383457 3 6 0 0.074237 -1.122494 0.789312 4 6 0 0.386623 -1.018923 -0.741790 5 6 0 -0.442682 0.010976 -1.472342 6 6 0 0.073635 1.016361 -2.147095 7 1 0 -0.147538 1.873646 2.567648 8 1 0 -1.420758 0.456136 1.106914 9 1 0 -1.511193 -0.113080 -1.429059 10 1 0 1.135646 1.167594 -2.209047 11 1 0 -0.539397 1.730744 -2.662726 12 1 0 1.270457 0.727552 2.488517 13 1 0 -0.681548 -1.886242 0.945115 14 1 0 0.971268 -1.447602 1.303437 15 1 0 1.433239 -0.768603 -0.867966 16 1 0 0.229405 -1.995252 -1.191239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315206 0.000000 3 C 2.514220 1.510347 0.000000 4 C 3.534619 2.567756 1.566073 0.000000 5 C 3.843722 2.860593 2.582062 1.510678 0.000000 6 C 4.335869 3.662883 3.632794 2.493036 1.316311 7 H 1.073455 2.088569 3.491206 4.427716 4.458495 8 H 2.064316 1.075312 2.197261 2.976597 2.794166 9 H 4.167450 3.030370 2.907520 2.212373 1.076558 10 H 4.483120 4.038872 3.919344 2.737652 2.090842 11 H 4.973390 4.336598 4.520407 3.479681 2.093792 12 H 1.074695 2.094121 2.782249 3.777065 4.374555 13 H 3.246191 2.123466 1.085723 2.176897 3.082304 14 H 2.659199 2.139136 1.083828 2.169914 3.439718 15 H 3.696818 3.065151 2.172256 1.083506 2.119456 16 H 4.486748 3.429472 2.169877 1.086250 2.134402 6 7 8 9 10 6 C 0.000000 7 H 4.797151 0.000000 8 H 3.624312 2.400868 0.000000 9 H 2.074341 4.666937 2.600643 0.000000 10 H 1.074513 4.996188 4.246996 3.042083 0.000000 11 H 1.073324 5.246979 4.075734 2.421984 1.824481 12 H 4.796320 1.824966 3.037290 4.877667 4.720055 13 H 4.307803 4.129714 2.461574 3.077193 4.751511 14 H 4.333939 3.725673 3.063434 3.925569 4.382216 15 H 2.582788 4.613434 3.680412 3.068259 2.374010 16 H 3.163501 5.407373 3.743507 2.574647 3.443952 11 12 13 14 15 11 H 0.000000 12 H 5.551329 0.000000 13 H 5.110705 3.608924 0.000000 14 H 5.302305 2.495040 1.747168 0.000000 15 H 3.655022 3.678444 3.001450 2.321518 0.000000 16 H 4.079139 4.694470 2.325022 2.659641 1.748825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7000781 2.2286744 1.8083857 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0674629465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000040 0.000081 0.000047 Rot= 1.000000 -0.000042 0.000121 -0.000017 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686409349 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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=4698844. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 5.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-06 5.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-10 2.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.20D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280591 -0.000867813 0.000630675 2 6 0.000292283 0.000975086 -0.000329291 3 6 -0.002173704 -0.000077779 -0.000221152 4 6 0.001830333 0.001129862 0.000857025 5 6 0.000217442 -0.001359739 -0.000918529 6 6 -0.001355928 0.000019693 -0.000084334 7 1 0.000267636 0.000000954 0.000009628 8 1 0.000151264 0.000294809 -0.000132777 9 1 0.000084587 -0.000367974 -0.000236317 10 1 -0.000183962 0.000246098 0.000159549 11 1 -0.000188315 -0.000160341 -0.000103624 12 1 -0.000006951 -0.000283064 0.000155570 13 1 -0.000368600 0.000217795 -0.000274288 14 1 -0.000420617 -0.000264276 0.000100458 15 1 0.000042147 0.000382650 0.000334218 16 1 0.000531794 0.000114040 0.000053188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173704 RMS 0.000652401 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 = 0.000000035 at pt 16 Maximum DWI gradient std dev = 0.013753570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.12190 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270492 0.957702 2.186164 2 6 0 -0.419392 0.178084 1.382411 3 6 0 0.067297 -1.122512 0.788510 4 6 0 0.392302 -1.015187 -0.738971 5 6 0 -0.441909 0.006603 -1.475282 6 6 0 0.069264 1.016397 -2.147373 7 1 0 -0.137658 1.874074 2.568247 8 1 0 -1.416165 0.467649 1.101589 9 1 0 -1.509518 -0.127225 -1.438080 10 1 0 1.130216 1.177180 -2.203051 11 1 0 -0.547104 1.724991 -2.667000 12 1 0 1.271282 0.716491 2.494749 13 1 0 -0.697121 -1.879496 0.935129 14 1 0 0.957231 -1.458201 1.308198 15 1 0 1.437296 -0.753612 -0.855550 16 1 0 0.249123 -1.992929 -1.190152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315205 0.000000 3 C 2.514362 1.510342 0.000000 4 C 3.530374 2.565736 1.565357 0.000000 5 C 3.849453 2.862921 2.580493 1.510668 0.000000 6 C 4.338603 3.660728 3.632401 2.493047 1.316316 7 H 1.073457 2.088532 3.491274 4.423390 4.464318 8 H 2.064283 1.075297 2.197110 2.976074 2.793206 9 H 4.180985 3.039202 2.904245 2.212272 1.076607 10 H 4.478002 4.031751 3.920181 2.737613 2.090807 11 H 4.981004 4.336699 4.519548 3.479707 2.093828 12 H 1.074703 2.094172 2.782582 3.772036 4.381792 13 H 3.248239 2.123871 1.085752 2.176346 3.071251 14 H 2.660643 2.139632 1.083857 2.169402 3.442528 15 H 3.679953 3.053493 2.171616 1.083524 2.119765 16 H 4.483992 3.431951 2.169283 1.086298 2.134702 6 7 8 9 10 6 C 0.000000 7 H 4.797447 0.000000 8 H 3.614329 2.400770 0.000000 9 H 2.074492 4.683785 2.610078 0.000000 10 H 1.074510 4.985825 4.231801 3.042178 0.000000 11 H 1.073326 5.253350 4.066748 2.422229 1.824486 12 H 4.804590 1.824969 3.037299 4.889973 4.722442 13 H 4.298297 4.131508 2.460452 3.059830 4.746642 14 H 4.342014 3.727004 3.063428 3.924077 4.393635 15 H 2.583263 4.594301 3.669348 3.068454 2.374450 16 H 3.163015 5.406373 3.752293 2.575876 3.442656 11 12 13 14 15 11 H 0.000000 12 H 5.564823 0.000000 13 H 5.098056 3.611948 0.000000 14 H 5.310173 2.497162 1.747441 0.000000 15 H 3.655499 3.662413 3.004976 2.325664 0.000000 16 H 4.078969 4.686604 2.329177 2.651245 1.749177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7092740 2.2268925 1.8085399 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0859650849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000041 0.000082 0.000047 Rot= 1.000000 -0.000042 0.000120 -0.000017 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686647659 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4698844. 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= 4.16D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 5.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285554 -0.000898441 0.000654646 2 6 0.000293434 0.000983969 -0.000319321 3 6 -0.002177747 -0.000039335 -0.000239195 4 6 0.001815331 0.001145689 0.000875143 5 6 0.000243146 -0.001381633 -0.000943314 6 6 -0.001368779 0.000009954 -0.000095042 7 1 0.000271301 -0.000002567 0.000013779 8 1 0.000154307 0.000296523 -0.000131331 9 1 0.000091239 -0.000372855 -0.000241423 10 1 -0.000189742 0.000248862 0.000161342 11 1 -0.000188499 -0.000164353 -0.000106252 12 1 -0.000009321 -0.000287638 0.000156346 13 1 -0.000363874 0.000221216 -0.000276222 14 1 -0.000422414 -0.000257736 0.000096656 15 1 0.000037198 0.000381035 0.000334427 16 1 0.000528865 0.000117309 0.000059761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177747 RMS 0.000657350 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.013534244 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.25295 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274536 0.954824 2.188271 2 6 0 -0.418421 0.181171 1.381402 3 6 0 0.060390 -1.122408 0.787657 4 6 0 0.397900 -1.011428 -0.736115 5 6 0 -0.441056 0.002186 -1.478284 6 6 0 0.064876 1.016400 -2.147685 7 1 0 -0.127696 1.874371 2.569005 8 1 0 -1.411482 0.479171 1.096342 9 1 0 -1.507630 -0.141493 -1.447251 10 1 0 1.124632 1.186834 -2.197014 11 1 0 -0.554785 1.719122 -2.671360 12 1 0 1.272013 0.705309 2.500984 13 1 0 -0.712408 -1.872616 0.925103 14 1 0 0.943159 -1.468494 1.312774 15 1 0 1.441095 -0.738761 -0.843173 16 1 0 0.268647 -1.990463 -1.188807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315206 0.000000 3 C 2.514453 1.510335 0.000000 4 C 3.526102 2.563699 1.564644 0.000000 5 C 3.855284 2.865371 2.578885 1.510655 0.000000 6 C 4.341458 3.658639 3.631908 2.493095 1.316319 7 H 1.073459 2.088504 3.491312 4.419039 4.470326 8 H 2.064270 1.075283 2.196986 2.975508 2.792479 9 H 4.194645 3.048240 2.900982 2.212137 1.076655 10 H 4.472943 4.024604 3.920902 2.737650 2.090776 11 H 4.988780 4.336907 4.518576 3.479754 2.093856 12 H 1.074713 2.094219 2.782817 3.766971 4.389027 13 H 3.250241 2.124306 1.085781 2.175792 3.060193 14 H 2.661959 2.140095 1.083884 2.168908 3.445136 15 H 3.663160 3.041843 2.170976 1.083542 2.120109 16 H 4.481005 3.434244 2.168710 1.086345 2.134977 6 7 8 9 10 6 C 0.000000 7 H 4.797954 0.000000 8 H 3.604436 2.400713 0.000000 9 H 2.074632 4.700876 2.619988 0.000000 10 H 1.074507 4.975538 4.216498 3.042269 0.000000 11 H 1.073328 5.260031 4.057953 2.422446 1.824493 12 H 4.812908 1.824970 3.037318 4.902250 4.724911 13 H 4.288660 4.133305 2.459457 3.042570 4.741579 14 H 4.349811 3.728216 3.063426 3.922377 4.404807 15 H 2.583858 4.575207 3.658179 3.068651 2.375069 16 H 3.162625 5.405107 3.760829 2.576945 3.441571 11 12 13 14 15 11 H 0.000000 12 H 5.578364 0.000000 13 H 5.085270 3.614834 0.000000 14 H 5.317712 2.499082 1.747714 0.000000 15 H 3.656090 3.646548 3.008322 2.329927 0.000000 16 H 4.078851 4.678514 2.333447 2.642977 1.749530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7188877 2.2250176 1.8086688 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1044317753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000041 0.000082 0.000048 Rot= 1.000000 -0.000042 0.000119 -0.000018 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=4722899. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686886941 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4698826. 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= 4.16D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 2.08D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285410 -0.000926611 0.000678460 2 6 0.000293885 0.000990682 -0.000307745 3 6 -0.002173027 0.000000268 -0.000255731 4 6 0.001793053 0.001156608 0.000888712 5 6 0.000268343 -0.001398918 -0.000966038 6 6 -0.001377073 -0.000000027 -0.000106047 7 1 0.000274011 -0.000006265 0.000018138 8 1 0.000157001 0.000297288 -0.000129384 9 1 0.000097932 -0.000376446 -0.000245899 10 1 -0.000195217 0.000250728 0.000162603 11 1 -0.000187892 -0.000167891 -0.000108591 12 1 -0.000011926 -0.000291305 0.000156719 13 1 -0.000357652 0.000223955 -0.000276904 14 1 -0.000422612 -0.000250052 0.000092487 15 1 0.000031991 0.000377844 0.000333082 16 1 0.000523772 0.000120142 0.000066138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173027 RMS 0.000660099 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.013362133 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.38399 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278570 0.951865 2.190452 2 6 0 -0.417451 0.184273 1.380432 3 6 0 0.053518 -1.122181 0.786757 4 6 0 0.403415 -1.007649 -0.733227 5 6 0 -0.440124 -0.002275 -1.481352 6 6 0 0.060471 1.016371 -2.148032 7 1 0 -0.117656 1.874534 2.569932 8 1 0 -1.406706 0.490707 1.091174 9 1 0 -1.505527 -0.155882 -1.456581 10 1 0 1.118889 1.196557 -2.190936 11 1 0 -0.562436 1.713135 -2.675807 12 1 0 1.272645 0.694003 2.507231 13 1 0 -0.727406 -1.865604 0.915051 14 1 0 0.929064 -1.478477 1.317170 15 1 0 1.444639 -0.724059 -0.830850 16 1 0 0.287962 -1.987862 -1.187209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315208 0.000000 3 C 2.514492 1.510325 0.000000 4 C 3.521815 2.561651 1.563937 0.000000 5 C 3.861223 2.867947 2.577245 1.510637 0.000000 6 C 4.344441 3.656618 3.631314 2.493179 1.316320 7 H 1.073461 2.088485 3.491320 4.414675 4.476528 8 H 2.064275 1.075267 2.196892 2.974903 2.791988 9 H 4.208438 3.057492 2.897744 2.211968 1.076704 10 H 4.467949 4.017428 3.921507 2.737762 2.090749 11 H 4.996728 4.337224 4.517496 3.479820 2.093876 12 H 1.074722 2.094260 2.782952 3.761881 4.396268 13 H 3.252194 2.124770 1.085809 2.175239 3.049142 14 H 2.663142 2.140523 1.083911 2.168436 3.447545 15 H 3.646464 3.030216 2.170339 1.083560 2.120485 16 H 4.477798 3.436358 2.168158 1.086391 2.135224 6 7 8 9 10 6 C 0.000000 7 H 4.798682 0.000000 8 H 3.594632 2.400699 0.000000 9 H 2.074761 4.718218 2.630380 0.000000 10 H 1.074503 4.965336 4.201083 3.042356 0.000000 11 H 1.073331 5.267035 4.049353 2.422634 1.824502 12 H 4.821281 1.824972 3.037346 4.914504 4.727470 13 H 4.278902 4.135101 2.458591 3.025435 4.736326 14 H 4.357332 3.729305 3.063426 3.920482 4.415727 15 H 2.584567 4.556179 3.646917 3.068850 2.375860 16 H 3.162333 5.403586 3.769116 2.577850 3.440702 11 12 13 14 15 11 H 0.000000 12 H 5.591961 0.000000 13 H 5.072361 3.617572 0.000000 14 H 5.324924 2.500792 1.747987 0.000000 15 H 3.656792 3.630876 3.011491 2.334299 0.000000 16 H 4.078784 4.670212 2.337823 2.634843 1.749884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7289314 2.2230427 1.8087655 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1227210598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000042 0.000083 0.000049 Rot= 1.000000 -0.000042 0.000117 -0.000019 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=4722899. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687126382 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698826. 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= 4.16D-02 4.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-06 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 2.01D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280179 -0.000952096 0.000702066 2 6 0.000293790 0.000995321 -0.000294744 3 6 -0.002159756 0.000040656 -0.000270579 4 6 0.001763850 0.001162515 0.000897557 5 6 0.000292720 -0.001411614 -0.000986686 6 6 -0.001380841 -0.000010141 -0.000117211 7 1 0.000275729 -0.000010094 0.000022712 8 1 0.000159361 0.000297127 -0.000126953 9 1 0.000104613 -0.000378728 -0.000249730 10 1 -0.000200361 0.000251678 0.000163332 11 1 -0.000186507 -0.000170907 -0.000110592 12 1 -0.000014729 -0.000294039 0.000156721 13 1 -0.000350060 0.000226011 -0.000276339 14 1 -0.000421237 -0.000241345 0.000087998 15 1 0.000026616 0.000373164 0.000330206 16 1 0.000516632 0.000122492 0.000072243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159756 RMS 0.000660690 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.013235821 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.51504 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282590 0.948822 2.192713 2 6 0 -0.416479 0.187392 1.379502 3 6 0 0.046687 -1.121827 0.785813 4 6 0 0.408843 -1.003852 -0.730314 5 6 0 -0.439112 -0.006782 -1.484489 6 6 0 0.056048 1.016310 -2.148415 7 1 0 -0.107541 1.874559 2.571039 8 1 0 -1.401836 0.502260 1.086083 9 1 0 -1.503202 -0.170394 -1.466075 10 1 0 1.112983 1.206346 -2.184815 11 1 0 -0.570054 1.707029 -2.680345 12 1 0 1.273175 0.682571 2.513495 13 1 0 -0.742113 -1.858463 0.904987 14 1 0 0.914958 -1.488142 1.321386 15 1 0 1.447933 -0.709514 -0.818598 16 1 0 0.307056 -1.985134 -1.185363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315213 0.000000 3 C 2.514480 1.510313 0.000000 4 C 3.517523 2.559599 1.563239 0.000000 5 C 3.867280 2.870656 2.575578 1.510615 0.000000 6 C 4.347559 3.654667 3.630622 2.493298 1.316320 7 H 1.073463 2.088477 3.491297 4.410310 4.482934 8 H 2.064300 1.075251 2.196825 2.974262 2.791739 9 H 4.222373 3.066967 2.894543 2.211767 1.076752 10 H 4.463029 4.010222 3.921991 2.737949 2.090726 11 H 5.004855 4.337654 4.516309 3.479905 2.093887 12 H 1.074732 2.094295 2.782986 3.756779 4.403523 13 H 3.254091 2.125259 1.085836 2.174688 3.038113 14 H 2.664187 2.140915 1.083937 2.167986 3.449764 15 H 3.629890 3.018629 2.169707 1.083576 2.120892 16 H 4.474382 3.438300 2.167631 1.086436 2.135444 6 7 8 9 10 6 C 0.000000 7 H 4.799646 0.000000 8 H 3.584920 2.400728 0.000000 9 H 2.074877 4.735820 2.641260 0.000000 10 H 1.074500 4.955233 4.185550 3.042437 0.000000 11 H 1.073334 5.274373 4.040954 2.422794 1.824513 12 H 4.829719 1.824972 3.037383 4.926743 4.730129 13 H 4.269033 4.136891 2.457853 3.008450 4.730889 14 H 4.364577 3.730268 3.063430 3.918405 4.426390 15 H 2.585387 4.537243 3.635573 3.069051 2.376817 16 H 3.162142 5.401822 3.777156 2.578588 3.440054 11 12 13 14 15 11 H 0.000000 12 H 5.605620 0.000000 13 H 5.059342 3.620157 0.000000 14 H 5.331813 2.502287 1.748259 0.000000 15 H 3.657602 3.615423 3.014487 2.338773 0.000000 16 H 4.078770 4.661715 2.342298 2.626849 1.750236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7394172 2.2209609 1.8088232 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1406822910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000043 0.000082 0.000050 Rot= 1.000000 -0.000042 0.000116 -0.000020 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687365196 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698879. 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= 4.16D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 7.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.95D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001269936 -0.000974669 0.000725425 2 6 0.000293332 0.000997972 -0.000280452 3 6 -0.002138219 0.000081452 -0.000283656 4 6 0.001728129 0.001163413 0.000901578 5 6 0.000315996 -0.001419740 -0.001005197 6 6 -0.001380156 -0.000020307 -0.000128388 7 1 0.000276441 -0.000014018 0.000027457 8 1 0.000161383 0.000296070 -0.000124084 9 1 0.000111224 -0.000379704 -0.000252905 10 1 -0.000205144 0.000251709 0.000163543 11 1 -0.000184365 -0.000173377 -0.000112248 12 1 -0.000017720 -0.000295826 0.000156383 13 1 -0.000341221 0.000227374 -0.000274546 14 1 -0.000418313 -0.000231735 0.000083245 15 1 0.000021154 0.000367069 0.000325837 16 1 0.000507542 0.000124318 0.000078008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138219 RMS 0.000659180 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= -0.0000097394 Current lowest Hessian eigenvalue = 0.0000209743 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 16 Maximum DWI gradient std dev = 0.013153061 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.64608 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286593 0.945695 2.195063 2 6 0 -0.415504 0.190533 1.378614 3 6 0 0.039899 -1.121345 0.784826 4 6 0 0.414182 -1.000043 -0.727380 5 6 0 -0.438021 -0.011334 -1.487700 6 6 0 0.051607 1.016216 -2.148837 7 1 0 -0.097358 1.874442 2.572336 8 1 0 -1.396867 0.513834 1.081072 9 1 0 -1.500652 -0.185026 -1.475742 10 1 0 1.106908 1.216201 -2.178650 11 1 0 -0.577635 1.700805 -2.684974 12 1 0 1.273597 0.671011 2.519786 13 1 0 -0.756526 -1.851196 0.894926 14 1 0 0.900855 -1.497485 1.325426 15 1 0 1.450981 -0.695136 -0.806437 16 1 0 0.325913 -1.982290 -1.183273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315219 0.000000 3 C 2.514415 1.510298 0.000000 4 C 3.513240 2.557550 1.562552 0.000000 5 C 3.873464 2.873502 2.573890 1.510589 0.000000 6 C 4.350823 3.652787 3.629832 2.493451 1.316319 7 H 1.073464 2.088478 3.491242 4.405958 4.489555 8 H 2.064345 1.075234 2.196786 2.973587 2.791734 9 H 4.236459 3.076676 2.891393 2.211534 1.076799 10 H 4.458190 4.002982 3.922349 2.738209 2.090708 11 H 5.013168 4.338197 4.515019 3.480008 2.093891 12 H 1.074743 2.094325 2.782918 3.751680 4.410802 13 H 3.255926 2.125772 1.085862 2.174143 3.027118 14 H 2.665093 2.141270 1.083963 2.167560 3.451799 15 H 3.613465 3.007096 2.169084 1.083592 2.121328 16 H 4.470772 3.440076 2.167128 1.086480 2.135635 6 7 8 9 10 6 C 0.000000 7 H 4.800856 0.000000 8 H 3.575301 2.400802 0.000000 9 H 2.074981 4.753691 2.652635 0.000000 10 H 1.074497 4.945242 4.169892 3.042513 0.000000 11 H 1.073337 5.282058 4.032759 2.422924 1.824525 12 H 4.838229 1.824973 3.037430 4.938977 4.732898 13 H 4.259063 4.138670 2.457245 2.991640 4.725270 14 H 4.371546 3.731100 3.063436 3.916162 4.436790 15 H 2.586312 4.518429 3.624161 3.069254 2.377933 16 H 3.162055 5.399828 3.784952 2.579154 3.439633 11 12 13 14 15 11 H 0.000000 12 H 5.619347 0.000000 13 H 5.046226 3.622581 0.000000 14 H 5.338381 2.503559 1.748529 0.000000 15 H 3.658514 3.600220 3.017317 2.343341 0.000000 16 H 4.078811 4.653037 2.346864 2.619001 1.750586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7503572 2.2187650 1.8088343 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1581590745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000044 0.000082 0.000052 Rot= 1.000000 -0.000042 0.000115 -0.000020 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=4722914. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687602623 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 7.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-08 4.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.87D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254778 -0.000994129 0.000748484 2 6 0.000292693 0.000998721 -0.000265029 3 6 -0.002108746 0.000122285 -0.000294887 4 6 0.001686322 0.001159332 0.000900727 5 6 0.000337892 -0.001423348 -0.001021521 6 6 -0.001375113 -0.000030442 -0.000139442 7 1 0.000276138 -0.000017997 0.000032336 8 1 0.000163075 0.000294149 -0.000120820 9 1 0.000117712 -0.000379379 -0.000255416 10 1 -0.000209541 0.000250819 0.000163251 11 1 -0.000181489 -0.000175280 -0.000113545 12 1 -0.000020885 -0.000296655 0.000155742 13 1 -0.000331266 0.000228038 -0.000271555 14 1 -0.000413879 -0.000221343 0.000078282 15 1 0.000015688 0.000359645 0.000320026 16 1 0.000496620 0.000125585 0.000083368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108746 RMS 0.000655638 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 = 0.000000032 at pt 16 Maximum DWI gradient std dev = 0.013112568 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.77713 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290577 0.942485 2.197509 2 6 0 -0.414524 0.193701 1.377767 3 6 0 0.033160 -1.120731 0.783799 4 6 0 0.419427 -0.996224 -0.724433 5 6 0 -0.436850 -0.015932 -1.490989 6 6 0 0.047148 1.016088 -2.149298 7 1 0 -0.087112 1.874179 2.573836 8 1 0 -1.391797 0.525433 1.076139 9 1 0 -1.497872 -0.199778 -1.485587 10 1 0 1.100660 1.226118 -2.172441 11 1 0 -0.585175 1.694464 -2.689698 12 1 0 1.273905 0.659322 2.526113 13 1 0 -0.770643 -1.843804 0.884883 14 1 0 0.886768 -1.506502 1.329292 15 1 0 1.453788 -0.680934 -0.794385 16 1 0 0.344520 -1.979339 -1.180946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.514298 1.510281 0.000000 4 C 3.508979 2.555512 1.561880 0.000000 5 C 3.879784 2.876492 2.572188 1.510559 0.000000 6 C 4.354239 3.650979 3.628946 2.493637 1.316316 7 H 1.073464 2.088489 3.491157 4.401633 4.496402 8 H 2.064409 1.075216 2.196775 2.972882 2.791978 9 H 4.250707 3.086627 2.888309 2.211271 1.076846 10 H 4.453442 3.995704 3.922577 2.738541 2.090694 11 H 5.021674 4.338858 4.513629 3.480129 2.093886 12 H 1.074754 2.094348 2.782749 3.746600 4.418116 13 H 3.257696 2.126307 1.085888 2.173605 3.016174 14 H 2.665854 2.141588 1.083987 2.167159 3.453656 15 H 3.597217 2.995634 2.168472 1.083607 2.121791 16 H 4.466981 3.441695 2.166652 1.086523 2.135798 6 7 8 9 10 6 C 0.000000 7 H 4.802326 0.000000 8 H 3.565774 2.400920 0.000000 9 H 2.075073 4.771840 2.664512 0.000000 10 H 1.074493 4.935375 4.154103 3.042584 0.000000 11 H 1.073341 5.290100 4.024773 2.423026 1.824539 12 H 4.846822 1.824972 3.037486 4.951216 4.735787 13 H 4.249002 4.140432 2.456766 2.975032 4.719474 14 H 4.378242 3.731800 3.063446 3.913768 4.446920 15 H 2.587336 4.499765 3.612691 3.069458 2.379199 16 H 3.162074 5.397619 3.792507 2.579545 3.439442 11 12 13 14 15 11 H 0.000000 12 H 5.633151 0.000000 13 H 5.033029 3.624838 0.000000 14 H 5.344631 2.504605 1.748795 0.000000 15 H 3.659522 3.585296 3.019984 2.347994 0.000000 16 H 4.078909 4.644198 2.351512 2.611303 1.750932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7617638 2.2164476 1.8087914 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1749886384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000044 0.000081 0.000053 Rot= 1.000000 -0.000042 0.000113 -0.000021 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=4722914. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687837934 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4698847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 8.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-06 5.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 1.86D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234833 -0.001010297 0.000771182 2 6 0.000292055 0.000997647 -0.000248648 3 6 -0.002071716 0.000162786 -0.000304227 4 6 0.001638892 0.001150345 0.000895006 5 6 0.000358150 -0.001422515 -0.001035609 6 6 -0.001365833 -0.000040470 -0.000150240 7 1 0.000274815 -0.000021992 0.000037309 8 1 0.000164448 0.000291402 -0.000117207 9 1 0.000124021 -0.000377766 -0.000257255 10 1 -0.000213526 0.000249013 0.000162471 11 1 -0.000177908 -0.000176596 -0.000114471 12 1 -0.000024207 -0.000296524 0.000154835 13 1 -0.000320329 0.000228009 -0.000267409 14 1 -0.000407985 -0.000210296 0.000073158 15 1 0.000010294 0.000350987 0.000312839 16 1 0.000483994 0.000126267 0.000088267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071716 RMS 0.000650146 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 = 0.000000031 at pt 16 Maximum DWI gradient std dev = 0.013113672 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294538 0.939189 2.200058 2 6 0 -0.413535 0.196898 1.376964 3 6 0 0.026474 -1.119982 0.782735 4 6 0 0.424576 -0.992399 -0.721479 5 6 0 -0.435600 -0.020575 -1.494358 6 6 0 0.042671 1.015925 -2.149799 7 1 0 -0.076811 1.873766 2.575549 8 1 0 -1.386620 0.537062 1.071282 9 1 0 -1.494859 -0.214648 -1.495620 10 1 0 1.094234 1.236095 -2.166185 11 1 0 -0.592668 1.688008 -2.694518 12 1 0 1.274094 0.647502 2.532487 13 1 0 -0.784462 -1.836291 0.874874 14 1 0 0.872711 -1.515187 1.332984 15 1 0 1.456359 -0.666918 -0.782461 16 1 0 0.362861 -1.976292 -1.178389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315236 0.000000 3 C 2.514129 1.510260 0.000000 4 C 3.504756 2.553491 1.561224 0.000000 5 C 3.886252 2.879631 2.570479 1.510525 0.000000 6 C 4.357819 3.649245 3.627964 2.493856 1.316313 7 H 1.073465 2.088510 3.491042 4.397349 4.503487 8 H 2.064493 1.075197 2.196790 2.972150 2.792474 9 H 4.265128 3.096832 2.885305 2.210978 1.076892 10 H 4.448792 3.988384 3.922670 2.738943 2.090685 11 H 5.030381 4.339639 4.512143 3.480266 2.093874 12 H 1.074765 2.094366 2.782478 3.741557 4.425478 13 H 3.259393 2.126861 1.085913 2.173078 3.005293 14 H 2.666470 2.141867 1.084010 2.166783 3.455344 15 H 3.581176 2.984258 2.167873 1.083620 2.122278 16 H 4.463025 3.443163 2.166202 1.086563 2.135931 6 7 8 9 10 6 C 0.000000 7 H 4.804069 0.000000 8 H 3.556340 2.401082 0.000000 9 H 2.075153 4.790276 2.676896 0.000000 10 H 1.074490 4.925648 4.138174 3.042649 0.000000 11 H 1.073345 5.298511 4.017000 2.423097 1.824555 12 H 4.855506 1.824971 3.037551 4.963471 4.738809 13 H 4.238860 4.142172 2.456415 2.958654 4.713502 14 H 4.384664 3.732366 3.063460 3.911239 4.456772 15 H 2.588453 4.481284 3.601175 3.069663 2.380607 16 H 3.162202 5.395211 3.799822 2.579758 3.439488 11 12 13 14 15 11 H 0.000000 12 H 5.647037 0.000000 13 H 5.019763 3.626922 0.000000 14 H 5.350567 2.505422 1.749056 0.000000 15 H 3.660622 3.570686 3.022494 2.352724 0.000000 16 H 4.079065 4.635217 2.356234 2.603759 1.751273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7736499 2.2140014 1.8086862 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1910019919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000045 0.000080 0.000054 Rot= 1.000000 -0.000042 0.000112 -0.000021 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688070437 A.U. after 10 cycles NFock= 10 Conv=0.46D-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=4698879. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 8.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-06 5.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-10 2.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.85D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210256 -0.001023026 0.000793450 2 6 0.000291598 0.000994829 -0.000231492 3 6 -0.002027551 0.000202598 -0.000311656 4 6 0.001586335 0.001136560 0.000884467 5 6 0.000376528 -0.001417342 -0.001047408 6 6 -0.001352463 -0.000050320 -0.000160654 7 1 0.000272478 -0.000025961 0.000042335 8 1 0.000165517 0.000287872 -0.000113297 9 1 0.000130099 -0.000374885 -0.000258415 10 1 -0.000217076 0.000246298 0.000161218 11 1 -0.000173659 -0.000177309 -0.000115017 12 1 -0.000027674 -0.000295435 0.000153700 13 1 -0.000308544 0.000227296 -0.000262161 14 1 -0.000400694 -0.000198718 0.000067923 15 1 0.000005045 0.000341197 0.000304352 16 1 0.000469803 0.000126346 0.000092653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027551 RMS 0.000642795 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.013156220 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 4.03922 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298470 0.935809 2.202719 2 6 0 -0.412533 0.200129 1.376205 3 6 0 0.019847 -1.119095 0.781636 4 6 0 0.429625 -0.988574 -0.718524 5 6 0 -0.434272 -0.025265 -1.497813 6 6 0 0.038175 1.015728 -2.150343 7 1 0 -0.066464 1.873199 2.577487 8 1 0 -1.381332 0.548723 1.066502 9 1 0 -1.491609 -0.229633 -1.505847 10 1 0 1.087625 1.246128 -2.159882 11 1 0 -0.600110 1.681437 -2.699435 12 1 0 1.274155 0.635553 2.538919 13 1 0 -0.797982 -1.828657 0.864913 14 1 0 0.858698 -1.523536 1.336506 15 1 0 1.458699 -0.653097 -0.770685 16 1 0 0.380922 -1.973159 -1.175607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315248 0.000000 3 C 2.513909 1.510237 0.000000 4 C 3.500588 2.551497 1.560588 0.000000 5 C 3.892880 2.882925 2.568769 1.510487 0.000000 6 C 4.361570 3.647586 3.626886 2.494106 1.316308 7 H 1.073465 2.088541 3.490896 4.393124 4.510822 8 H 2.064597 1.075177 2.196832 2.971391 2.793224 9 H 4.279732 3.107302 2.882398 2.210658 1.076937 10 H 4.444249 3.981018 3.922621 2.739410 2.090681 11 H 5.039298 4.340542 4.510563 3.480419 2.093855 12 H 1.074777 2.094377 2.782108 3.736570 4.432900 13 H 3.261013 2.127431 1.085937 2.172564 2.994492 14 H 2.666938 2.142108 1.084032 2.166434 3.456870 15 H 3.565373 2.972985 2.167290 1.083632 2.122787 16 H 4.458921 3.444488 2.165779 1.086602 2.136036 6 7 8 9 10 6 C 0.000000 7 H 4.806098 0.000000 8 H 3.546997 2.401289 0.000000 9 H 2.075220 4.809008 2.689792 0.000000 10 H 1.074487 4.916076 4.122096 3.042709 0.000000 11 H 1.073349 5.307302 4.009443 2.423140 1.824572 12 H 4.864294 1.824970 3.037625 4.975754 4.741975 13 H 4.228647 4.143883 2.456191 2.942533 4.707357 14 H 4.390812 3.732796 3.063478 3.908593 4.466338 15 H 2.589657 4.463020 3.589625 3.069870 2.382147 16 H 3.162441 5.392619 3.806899 2.579790 3.439773 11 12 13 14 15 11 H 0.000000 12 H 5.661015 0.000000 13 H 5.006445 3.628826 0.000000 14 H 5.356192 2.506006 1.749311 0.000000 15 H 3.661806 3.556424 3.024852 2.357523 0.000000 16 H 4.079283 4.626115 2.361021 2.596370 1.751607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7860282 2.2114186 1.8085103 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2060242889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000045 0.000078 0.000056 Rot= 1.000000 -0.000042 0.000111 -0.000022 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=4722913. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688299476 A.U. after 9 cycles NFock= 9 Conv=0.99D-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=4698845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 4.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 8.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-08 3.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.84D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181245 -0.001032190 0.000815204 2 6 0.000291497 0.000990335 -0.000213744 3 6 -0.001976721 0.000241372 -0.000317190 4 6 0.001529167 0.001118152 0.000869238 5 6 0.000392813 -0.001407942 -0.001056850 6 6 -0.001335176 -0.000059935 -0.000170571 7 1 0.000269143 -0.000029865 0.000047356 8 1 0.000166296 0.000283605 -0.000109148 9 1 0.000135893 -0.000370769 -0.000258889 10 1 -0.000220168 0.000242693 0.000159512 11 1 -0.000168780 -0.000177416 -0.000115186 12 1 -0.000031280 -0.000293400 0.000152376 13 1 -0.000296045 0.000225909 -0.000255875 14 1 -0.000392075 -0.000186732 0.000062627 15 1 0.000000007 0.000330375 0.000294657 16 1 0.000454184 0.000125809 0.000096483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976721 RMS 0.000633690 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 = 0.000000029 at pt 16 Maximum DWI gradient std dev = 0.013240194 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 4.17027 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302370 0.932344 2.205503 2 6 0 -0.411514 0.203399 1.375492 3 6 0 0.013283 -1.118068 0.780503 4 6 0 0.434569 -0.984752 -0.715578 5 6 0 -0.432867 -0.030001 -1.501357 6 6 0 0.033661 1.015495 -2.150929 7 1 0 -0.056080 1.872475 2.579662 8 1 0 -1.375926 0.560423 1.061796 9 1 0 -1.488118 -0.244731 -1.516276 10 1 0 1.080829 1.256213 -2.153529 11 1 0 -0.607495 1.674754 -2.704450 12 1 0 1.274082 0.623474 2.545423 13 1 0 -0.811202 -1.820905 0.855018 14 1 0 0.844746 -1.531546 1.339857 15 1 0 1.460814 -0.639483 -0.759078 16 1 0 0.398686 -1.969954 -1.172607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315260 0.000000 3 C 2.513640 1.510211 0.000000 4 C 3.496491 2.549535 1.559972 0.000000 5 C 3.899678 2.886380 2.567065 1.510445 0.000000 6 C 4.365503 3.646001 3.625714 2.494384 1.316303 7 H 1.073465 2.088582 3.490721 4.388973 4.518418 8 H 2.064720 1.075157 2.196898 2.970609 2.794229 9 H 4.294530 3.118047 2.879604 2.210311 1.076980 10 H 4.439825 3.973599 3.922424 2.739942 2.090682 11 H 5.048432 4.341569 4.508893 3.480587 2.093828 12 H 1.074789 2.094382 2.781641 3.731662 4.440398 13 H 3.262550 2.128016 1.085959 2.172065 2.983786 14 H 2.667259 2.142310 1.084053 2.166112 3.458241 15 H 3.549841 2.961832 2.166726 1.083643 2.123317 16 H 4.454687 3.445678 2.165383 1.086640 2.136112 6 7 8 9 10 6 C 0.000000 7 H 4.808426 0.000000 8 H 3.537743 2.401539 0.000000 9 H 2.075274 4.828043 2.703205 0.000000 10 H 1.074483 4.906673 4.105859 3.042764 0.000000 11 H 1.073354 5.316483 4.002103 2.423154 1.824590 12 H 4.873197 1.824968 3.037707 4.988079 4.745298 13 H 4.218374 4.145559 2.456094 2.926701 4.701041 14 H 4.396688 3.733090 3.063501 3.905847 4.475609 15 H 2.590940 4.445007 3.578051 3.070078 2.383809 16 H 3.162794 5.389860 3.813740 2.579639 3.440302 11 12 13 14 15 11 H 0.000000 12 H 5.675094 0.000000 13 H 4.993089 3.630546 0.000000 14 H 5.361509 2.506358 1.749560 0.000000 15 H 3.663068 3.542550 3.027064 2.362381 0.000000 16 H 4.079564 4.616918 2.365863 2.589140 1.751934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7989125 2.2086917 1.8082550 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2198763948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000046 0.000076 0.000057 Rot= 1.000000 -0.000042 0.000110 -0.000022 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688524442 A.U. after 9 cycles NFock= 9 Conv=0.98D-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=4698813. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-06 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-10 2.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.82D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001147977 -0.001037731 0.000836340 2 6 0.000291900 0.000984255 -0.000195647 3 6 -0.001919723 0.000278779 -0.000320821 4 6 0.001467940 0.001095246 0.000849430 5 6 0.000406803 -0.001394484 -0.001063914 6 6 -0.001314164 -0.000069239 -0.000179867 7 1 0.000264818 -0.000033651 0.000052364 8 1 0.000166827 0.000278646 -0.000104796 9 1 0.000141352 -0.000365436 -0.000258661 10 1 -0.000222779 0.000238205 0.000157355 11 1 -0.000163324 -0.000176887 -0.000114941 12 1 -0.000034990 -0.000290433 0.000150904 13 1 -0.000282966 0.000223885 -0.000248625 14 1 -0.000382228 -0.000174466 0.000057304 15 1 -0.000004759 0.000318651 0.000283853 16 1 0.000437318 0.000124660 0.000099719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919723 RMS 0.000622943 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 = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.013367423 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 4.30131 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306232 0.928796 2.208417 2 6 0 -0.410472 0.206712 1.374824 3 6 0 0.006789 -1.116898 0.779339 4 6 0 0.439405 -0.980940 -0.712647 5 6 0 -0.431387 -0.034784 -1.504995 6 6 0 0.029128 1.015225 -2.151559 7 1 0 -0.045672 1.871590 2.582087 8 1 0 -1.370394 0.572166 1.057160 9 1 0 -1.484384 -0.259937 -1.526914 10 1 0 1.073842 1.266342 -2.147126 11 1 0 -0.614816 1.667962 -2.709564 12 1 0 1.273865 0.611265 2.552014 13 1 0 -0.824119 -1.813036 0.845203 14 1 0 0.830868 -1.539214 1.343039 15 1 0 1.462711 -0.626086 -0.747662 16 1 0 0.416138 -1.966689 -1.169398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315275 0.000000 3 C 2.513323 1.510183 0.000000 4 C 3.492484 2.547615 1.559379 0.000000 5 C 3.906661 2.890003 2.565376 1.510399 0.000000 6 C 4.369628 3.644492 3.624447 2.494689 1.316297 7 H 1.073465 2.088632 3.490518 4.384917 4.526288 8 H 2.064861 1.075135 2.196987 2.969803 2.795490 9 H 4.309535 3.129078 2.876940 2.209941 1.077022 10 H 4.435529 3.966123 3.922070 2.740533 2.090688 11 H 5.057790 4.342722 4.507137 3.480768 2.093795 12 H 1.074801 2.094381 2.781080 3.726855 4.447987 13 H 3.263999 2.128611 1.085981 2.171583 2.973189 14 H 2.667432 2.142473 1.084073 2.165816 3.459465 15 H 3.534616 2.950816 2.166181 1.083652 2.123864 16 H 4.450342 3.446741 2.165015 1.086675 2.136160 6 7 8 9 10 6 C 0.000000 7 H 4.811067 0.000000 8 H 3.528575 2.401831 0.000000 9 H 2.075317 4.847390 2.717136 0.000000 10 H 1.074480 4.897457 4.089452 3.042813 0.000000 11 H 1.073359 5.326064 3.994981 2.423139 1.824611 12 H 4.882229 1.824965 3.037798 5.000458 4.748794 13 H 4.208049 4.147194 2.456121 2.911186 4.694556 14 H 4.402291 3.733248 3.063528 3.903021 4.484577 15 H 2.592294 4.427283 3.566465 3.070287 2.385582 16 H 3.163262 5.386956 3.820346 2.579303 3.441077 11 12 13 14 15 11 H 0.000000 12 H 5.689282 0.000000 13 H 4.979711 3.632076 0.000000 14 H 5.366523 2.506477 1.749800 0.000000 15 H 3.664401 3.529103 3.029135 2.367290 0.000000 16 H 4.079910 4.607651 2.370752 2.582069 1.752253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8123161 2.2058129 1.8079111 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2323719896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000047 0.000074 0.000059 Rot= 1.000000 -0.000042 0.000109 -0.000023 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688744768 A.U. after 9 cycles NFock= 9 Conv=0.96D-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=4698813. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 4.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-08 3.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 1.80D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001110718 -0.001039589 0.000856764 2 6 0.000292961 0.000976643 -0.000177378 3 6 -0.001857109 0.000314506 -0.000322653 4 6 0.001403226 0.001068128 0.000825289 5 6 0.000418355 -0.001377102 -0.001068491 6 6 -0.001289660 -0.000078198 -0.000188441 7 1 0.000259545 -0.000037290 0.000057276 8 1 0.000167115 0.000273052 -0.000100316 9 1 0.000146421 -0.000358942 -0.000257728 10 1 -0.000224886 0.000232868 0.000154775 11 1 -0.000157342 -0.000175738 -0.000114309 12 1 -0.000038815 -0.000286565 0.000149318 13 1 -0.000269437 0.000221236 -0.000240496 14 1 -0.000371235 -0.000162033 0.000052008 15 1 -0.000009200 0.000306122 0.000272050 16 1 0.000419343 0.000122902 0.000102333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857109 RMS 0.000610678 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 = 0.000000027 at pt 16 Maximum DWI gradient std dev = 0.013537827 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 4.43236 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310049 0.925164 2.211474 2 6 0 -0.409403 0.210073 1.374203 3 6 0 0.000370 -1.115582 0.778147 4 6 0 0.444129 -0.977143 -0.709740 5 6 0 -0.429833 -0.039614 -1.508732 6 6 0 0.024578 1.014918 -2.152234 7 1 0 -0.035251 1.870542 2.584774 8 1 0 -1.364728 0.583956 1.052591 9 1 0 -1.480403 -0.275247 -1.537766 10 1 0 1.066660 1.276509 -2.140671 11 1 0 -0.622067 1.661065 -2.714777 12 1 0 1.273493 0.598930 2.558709 13 1 0 -0.836733 -1.805052 0.835485 14 1 0 0.817082 -1.546535 1.346054 15 1 0 1.464396 -0.612918 -0.736460 16 1 0 0.433261 -1.963376 -1.165988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315291 0.000000 3 C 2.512961 1.510151 0.000000 4 C 3.488587 2.545744 1.558811 0.000000 5 C 3.913841 2.893799 2.563707 1.510350 0.000000 6 C 4.373957 3.643058 3.623086 2.495019 1.316291 7 H 1.073464 2.088691 3.490288 4.380974 4.534444 8 H 2.065021 1.075113 2.197099 2.968973 2.797006 9 H 4.324755 3.140404 2.874423 2.209550 1.077063 10 H 4.431373 3.958584 3.921552 2.741179 2.090698 11 H 5.067379 4.344002 4.505298 3.480961 2.093755 12 H 1.074814 2.094374 2.780430 3.722178 4.455685 13 H 3.265353 2.129214 1.086001 2.171119 2.962716 14 H 2.667458 2.142598 1.084092 2.165546 3.460550 15 H 3.519734 2.939954 2.165658 1.083660 2.124425 16 H 4.445907 3.447684 2.164673 1.086708 2.136179 6 7 8 9 10 6 C 0.000000 7 H 4.814034 0.000000 8 H 3.519489 2.402165 0.000000 9 H 2.075347 4.867054 2.731586 0.000000 10 H 1.074476 4.888447 4.072861 3.042857 0.000000 11 H 1.073364 5.336054 3.988078 2.423097 1.824632 12 H 4.891402 1.824962 3.037898 5.012907 4.752480 13 H 4.197684 4.148780 2.456272 2.896020 4.687902 14 H 4.407621 3.733271 3.063561 3.900132 4.493230 15 H 2.593712 4.409887 3.554877 3.070498 2.387454 16 H 3.163848 5.383925 3.826716 2.578780 3.442101 11 12 13 14 15 11 H 0.000000 12 H 5.703589 0.000000 13 H 4.966327 3.633412 0.000000 14 H 5.371238 2.506364 1.750033 0.000000 15 H 3.665797 3.516128 3.031070 2.372239 0.000000 16 H 4.080323 4.598344 2.375678 2.575156 1.752561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8262534 2.2027746 1.8074692 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2433243409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000047 0.000071 0.000061 Rot= 1.000000 -0.000042 0.000107 -0.000023 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=4722886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688959940 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 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=4698813. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 4.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069731 -0.001037770 0.000876340 2 6 0.000294799 0.000967570 -0.000159173 3 6 -0.001789449 0.000348258 -0.000322737 4 6 0.001335604 0.001037050 0.000797072 5 6 0.000427333 -0.001355977 -0.001070517 6 6 -0.001261906 -0.000086762 -0.000196216 7 1 0.000253361 -0.000040740 0.000062052 8 1 0.000167198 0.000266877 -0.000095762 9 1 0.000151057 -0.000351328 -0.000256081 10 1 -0.000226473 0.000226713 0.000151780 11 1 -0.000150893 -0.000173971 -0.000113283 12 1 -0.000042740 -0.000281829 0.000147655 13 1 -0.000255585 0.000217997 -0.000231578 14 1 -0.000359202 -0.000149550 0.000046775 15 1 -0.000013266 0.000292912 0.000259369 16 1 0.000400431 0.000120551 0.000104304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789449 RMS 0.000597028 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 = 0.000000026 at pt 16 Maximum DWI gradient std dev = 0.013753358 at pt 36 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 = 0.13105 NET REACTION COORDINATE UP TO THIS POINT = 4.56340 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313816 0.921450 2.214683 2 6 0 -0.408298 0.213486 1.373628 3 6 0 -0.005966 -1.114118 0.776928 4 6 0 0.448735 -0.973367 -0.706866 5 6 0 -0.428208 -0.044491 -1.512570 6 6 0 0.020010 1.014572 -2.152955 7 1 0 -0.024832 1.869328 2.587736 8 1 0 -1.358917 0.595800 1.048083 9 1 0 -1.476175 -0.290655 -1.548838 10 1 0 1.059279 1.286707 -2.134165 11 1 0 -0.629242 1.654069 -2.720087 12 1 0 1.272956 0.586469 2.565525 13 1 0 -0.849043 -1.796952 0.825881 14 1 0 0.803404 -1.553508 1.348901 15 1 0 1.465876 -0.599990 -0.725493 16 1 0 0.450036 -1.960029 -1.162386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315308 0.000000 3 C 2.512556 1.510117 0.000000 4 C 3.484822 2.543930 1.558270 0.000000 5 C 3.921231 2.897772 2.562067 1.510298 0.000000 6 C 4.378499 3.641699 3.621630 2.495372 1.316285 7 H 1.073463 2.088759 3.490033 4.377166 4.542897 8 H 2.065197 1.075091 2.197230 2.968120 2.798773 9 H 4.340202 3.152035 2.872071 2.209139 1.077102 10 H 4.427370 3.950974 3.920863 2.741875 2.090714 11 H 5.077208 4.345411 4.503381 3.481166 2.093709 12 H 1.074827 2.094362 2.779697 3.717656 4.463510 13 H 3.266607 2.129823 1.086020 2.170676 2.952385 14 H 2.667338 2.142685 1.084111 2.165301 3.461504 15 H 3.505233 2.929263 2.165159 1.083666 2.124999 16 H 4.441405 3.448518 2.164357 1.086740 2.136172 6 7 8 9 10 6 C 0.000000 7 H 4.817340 0.000000 8 H 3.510477 2.402538 0.000000 9 H 2.075366 4.887040 2.746552 0.000000 10 H 1.074473 4.879661 4.056073 3.042895 0.000000 11 H 1.073370 5.346459 3.981389 2.423029 1.824654 12 H 4.900735 1.824959 3.038005 5.025441 4.756372 13 H 4.187289 4.150309 2.456544 2.881236 4.681081 14 H 4.412679 3.733161 3.063600 3.897200 4.501559 15 H 2.595186 4.392861 3.543295 3.070709 2.389414 16 H 3.164554 5.380789 3.832851 2.578071 3.443374 11 12 13 14 15 11 H 0.000000 12 H 5.718026 0.000000 13 H 4.952954 3.634548 0.000000 14 H 5.375657 2.506023 1.750256 0.000000 15 H 3.667248 3.503670 3.032875 2.377220 0.000000 16 H 4.080806 4.589027 2.380632 2.568402 1.752858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8407389 2.1995690 1.8069196 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2525443911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000048 0.000068 0.000063 Rot= 1.000000 -0.000042 0.000106 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689169493 A.U. after 9 cycles NFock= 9 Conv=0.92D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.88D-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= 9.98D-04 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 1.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025307 -0.001032319 0.000894922 2 6 0.000297512 0.000957103 -0.000141260 3 6 -0.001717346 0.000379764 -0.000321164 4 6 0.001265679 0.001002317 0.000765093 5 6 0.000433645 -0.001331296 -0.001069909 6 6 -0.001231172 -0.000094898 -0.000203121 7 1 0.000246317 -0.000043962 0.000066645 8 1 0.000167109 0.000260178 -0.000091191 9 1 0.000155210 -0.000342649 -0.000253710 10 1 -0.000227519 0.000219775 0.000148384 11 1 -0.000144041 -0.000171593 -0.000111866 12 1 -0.000046758 -0.000276269 0.000145945 13 1 -0.000241534 0.000214203 -0.000221970 14 1 -0.000346243 -0.000137126 0.000041646 15 1 -0.000016918 0.000279141 0.000245938 16 1 0.000380754 0.000117631 0.000105616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717346 RMS 0.000582132 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 = 0.000000024 at pt 16 Maximum DWI gradient std dev = 0.014015710 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.69445 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317525 0.917656 2.218056 2 6 0 -0.407151 0.216956 1.373100 3 6 0 -0.012212 -1.112502 0.775683 4 6 0 0.453220 -0.969618 -0.704034 5 6 0 -0.426515 -0.049414 -1.516513 6 6 0 0.015424 1.014187 -2.153722 7 1 0 -0.014431 1.867945 2.590984 8 1 0 -1.352951 0.607702 1.043629 9 1 0 -1.471699 -0.306152 -1.560133 10 1 0 1.051697 1.296924 -2.127608 11 1 0 -0.636332 1.646978 -2.725494 12 1 0 1.272241 0.573885 2.572484 13 1 0 -0.861047 -1.788740 0.816408 14 1 0 0.789851 -1.560129 1.351581 15 1 0 1.467159 -0.587316 -0.714786 16 1 0 0.466447 -1.956664 -1.158602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315327 0.000000 3 C 2.512112 1.510081 0.000000 4 C 3.481211 2.542181 1.557757 0.000000 5 C 3.928845 2.901929 2.560462 1.510242 0.000000 6 C 4.383267 3.640414 3.620081 2.495744 1.316279 7 H 1.073462 2.088836 3.489755 4.373512 4.551660 8 H 2.065391 1.075068 2.197380 2.967241 2.800788 9 H 4.355886 3.163978 2.869902 2.208711 1.077138 10 H 4.423534 3.943288 3.919992 2.742617 2.090735 11 H 5.087283 4.346948 4.501389 3.481379 2.093658 12 H 1.074840 2.094344 2.778887 3.713323 4.471484 13 H 3.267755 2.130433 1.086037 2.170255 2.942209 14 H 2.667075 2.142734 1.084128 2.165082 3.462336 15 H 3.491155 2.918760 2.164684 1.083671 2.125583 16 H 4.436858 3.449248 2.164066 1.086769 2.136137 6 7 8 9 10 6 C 0.000000 7 H 4.820998 0.000000 8 H 3.501532 2.402947 0.000000 9 H 2.075374 4.907351 2.762029 0.000000 10 H 1.074469 4.871119 4.039072 3.042927 0.000000 11 H 1.073375 5.357287 3.974911 2.422937 1.824678 12 H 4.910242 1.824955 3.038120 5.038074 4.760492 13 H 4.176873 4.151773 2.456936 2.866864 4.674092 14 H 4.417464 3.732919 3.063646 3.894245 4.509553 15 H 2.596706 4.376246 3.531729 3.070920 2.391450 16 H 3.165381 5.377571 3.838750 2.577173 3.444898 11 12 13 14 15 11 H 0.000000 12 H 5.732604 0.000000 13 H 4.939608 3.635480 0.000000 14 H 5.379784 2.505458 1.750468 0.000000 15 H 3.668745 3.491779 3.034554 2.382223 0.000000 16 H 4.081361 4.579736 2.385603 2.561806 1.753144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8557876 2.1961890 1.8062525 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2598435922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000049 0.000065 0.000065 Rot= 1.000000 -0.000042 0.000105 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689373016 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.88D-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= 9.94D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977765 -0.001023325 0.000912349 2 6 0.000301171 0.000945307 -0.000123868 3 6 -0.001641430 0.000408779 -0.000318041 4 6 0.001194063 0.000964269 0.000729712 5 6 0.000437235 -0.001303258 -0.001066578 6 6 -0.001197746 -0.000102578 -0.000209105 7 1 0.000238470 -0.000046921 0.000071005 8 1 0.000166883 0.000253014 -0.000086658 9 1 0.000158833 -0.000332967 -0.000250604 10 1 -0.000228004 0.000212100 0.000144596 11 1 -0.000136859 -0.000168619 -0.000110065 12 1 -0.000050862 -0.000269937 0.000144216 13 1 -0.000227400 0.000209893 -0.000211775 14 1 -0.000332477 -0.000124863 0.000036657 15 1 -0.000020123 0.000264932 0.000231892 16 1 0.000360483 0.000114175 0.000106266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641430 RMS 0.000566136 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 = 0.000000023 at pt 16 Maximum DWI gradient std dev = 0.014326779 at pt 36 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.82549 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321167 0.913782 2.221606 2 6 0 -0.405953 0.220489 1.372618 3 6 0 -0.018361 -1.110734 0.774416 4 6 0 0.457579 -0.965903 -0.701255 5 6 0 -0.424756 -0.054382 -1.520565 6 6 0 0.010821 1.013760 -2.154536 7 1 0 -0.004065 1.866394 2.594530 8 1 0 -1.346815 0.619670 1.039220 9 1 0 -1.466973 -0.321730 -1.571652 10 1 0 1.043912 1.307149 -2.121002 11 1 0 -0.643332 1.639800 -2.730995 12 1 0 1.271333 0.561180 2.579607 13 1 0 -0.872746 -1.780414 0.807083 14 1 0 0.776442 -1.566397 1.354095 15 1 0 1.468253 -0.574908 -0.704363 16 1 0 0.482473 -1.953294 -1.154647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315348 0.000000 3 C 2.511633 1.510042 0.000000 4 C 3.477778 2.540504 1.557273 0.000000 5 C 3.936697 2.906271 2.558901 1.510184 0.000000 6 C 4.388272 3.639202 3.618437 2.496134 1.316273 7 H 1.073460 2.088920 3.489456 4.370036 4.560742 8 H 2.065600 1.075044 2.197546 2.966333 2.803041 9 H 4.371812 3.176238 2.867934 2.208269 1.077173 10 H 4.419880 3.935520 3.918931 2.743398 2.090760 11 H 5.097609 4.348613 4.499326 3.481600 2.093602 12 H 1.074853 2.094322 2.778006 3.709210 4.479626 13 H 3.268791 2.131041 1.086054 2.169856 2.932205 14 H 2.666672 2.142747 1.084144 2.164886 3.463053 15 H 3.477542 2.908463 2.164236 1.083674 2.126174 16 H 4.432294 3.449884 2.163799 1.086795 2.136077 6 7 8 9 10 6 C 0.000000 7 H 4.825021 0.000000 8 H 3.492644 2.403391 0.000000 9 H 2.075371 4.927987 2.778007 0.000000 10 H 1.074466 4.862844 4.021841 3.042955 0.000000 11 H 1.073381 5.368540 3.968637 2.422821 1.824703 12 H 4.919942 1.824951 3.038242 5.050822 4.764863 13 H 4.166448 4.153165 2.457444 2.852937 4.666937 14 H 4.421977 3.732549 3.063700 3.891286 4.517201 15 H 2.598264 4.360088 3.520186 3.071131 2.393548 16 H 3.166330 5.374296 3.844410 2.576090 3.446671 11 12 13 14 15 11 H 0.000000 12 H 5.747335 0.000000 13 H 4.926306 3.636204 0.000000 14 H 5.383625 2.504672 1.750670 0.000000 15 H 3.670281 3.480507 3.036114 2.387237 0.000000 16 H 4.081989 4.570507 2.390583 2.555366 1.753416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8714151 2.1926274 1.8054579 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2650364876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000050 0.000061 0.000067 Rot= 1.000000 -0.000042 0.000104 -0.000023 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689570155 A.U. after 9 cycles NFock= 9 Conv=0.86D-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=4698914. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-04 8.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 1.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927446 -0.001010924 0.000928442 2 6 0.000305815 0.000932249 -0.000107222 3 6 -0.001562348 0.000435087 -0.000313487 4 6 0.001121377 0.000923280 0.000691334 5 6 0.000438084 -0.001272069 -0.001060428 6 6 -0.001161936 -0.000109783 -0.000214139 7 1 0.000229892 -0.000049587 0.000075083 8 1 0.000166556 0.000245444 -0.000082219 9 1 0.000161879 -0.000322349 -0.000246757 10 1 -0.000227909 0.000203739 0.000140425 11 1 -0.000129422 -0.000165072 -0.000107890 12 1 -0.000055050 -0.000262892 0.000142490 13 1 -0.000213294 0.000205109 -0.000201104 14 1 -0.000318030 -0.000112857 0.000031843 15 1 -0.000022854 0.000250404 0.000217371 16 1 0.000339794 0.000110222 0.000106257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562348 RMS 0.000549193 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 = 0.000000022 at pt 24 Maximum DWI gradient std dev = 0.014696286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 4.95654 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324734 0.909831 2.225344 2 6 0 -0.404696 0.224088 1.372180 3 6 0 -0.024404 -1.108810 0.773128 4 6 0 0.461808 -0.962230 -0.698538 5 6 0 -0.422936 -0.059395 -1.524727 6 6 0 0.006202 1.013291 -2.155398 7 1 0 0.006248 1.864672 2.598385 8 1 0 -1.340495 0.631708 1.034846 9 1 0 -1.462001 -0.337376 -1.583395 10 1 0 1.035921 1.317369 -2.114350 11 1 0 -0.650234 1.632541 -2.736588 12 1 0 1.270216 0.548358 2.586920 13 1 0 -0.884136 -1.771978 0.797922 14 1 0 0.763195 -1.572311 1.356443 15 1 0 1.469168 -0.562781 -0.694248 16 1 0 0.498097 -1.949935 -1.150533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315370 0.000000 3 C 2.511122 1.510000 0.000000 4 C 3.474548 2.538908 1.556820 0.000000 5 C 3.944799 2.910802 2.557389 1.510123 0.000000 6 C 4.393525 3.638061 3.616699 2.496538 1.316268 7 H 1.073459 2.089012 3.489139 4.366762 4.570152 8 H 2.065823 1.075020 2.197725 2.965393 2.805522 9 H 4.387988 3.188818 2.866181 2.207817 1.077205 10 H 4.416426 3.927663 3.917673 2.744212 2.090789 11 H 5.108193 4.350403 4.497196 3.481827 2.093542 12 H 1.074866 2.094296 2.777065 3.705352 4.487959 13 H 3.269709 2.131646 1.086070 2.169482 2.922387 14 H 2.666133 2.142724 1.084160 2.164713 3.463664 15 H 3.464438 2.898388 2.163815 1.083675 2.126770 16 H 4.427737 3.450433 2.163555 1.086820 2.135992 6 7 8 9 10 6 C 0.000000 7 H 4.829421 0.000000 8 H 3.483799 2.403866 0.000000 9 H 2.075357 4.948945 2.794472 0.000000 10 H 1.074463 4.854858 4.004363 3.042977 0.000000 11 H 1.073387 5.380222 3.962555 2.422683 1.824728 12 H 4.929856 1.824946 3.038370 5.063701 4.769509 13 H 4.156023 4.154476 2.458069 2.839486 4.659616 14 H 4.426218 3.732055 3.063762 3.888343 4.524493 15 H 2.599852 4.344432 3.508672 3.071342 2.395695 16 H 3.167400 5.370989 3.849829 2.574820 3.448691 11 12 13 14 15 11 H 0.000000 12 H 5.762232 0.000000 13 H 4.913067 3.636717 0.000000 14 H 5.387185 2.503674 1.750861 0.000000 15 H 3.671847 3.469910 3.037560 2.392255 0.000000 16 H 4.082692 4.561380 2.395561 2.549079 1.753673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8876372 2.1888778 1.8045261 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2679437953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000051 0.000057 0.000069 Rot= 1.000000 -0.000042 0.000104 -0.000022 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689760612 A.U. after 9 cycles NFock= 9 Conv=0.84D-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=4698895. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-04 8.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 4.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 1.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000874713 -0.000995301 0.000943007 2 6 0.000311455 0.000917993 -0.000091539 3 6 -0.001480761 0.000458500 -0.000307633 4 6 0.001048242 0.000879758 0.000650406 5 6 0.000436212 -0.001237943 -0.001051365 6 6 -0.001124064 -0.000116502 -0.000218215 7 1 0.000220660 -0.000051933 0.000078834 8 1 0.000166167 0.000237527 -0.000077923 9 1 0.000164305 -0.000310870 -0.000242160 10 1 -0.000227214 0.000194750 0.000135878 11 1 -0.000121811 -0.000160980 -0.000105357 12 1 -0.000059319 -0.000255199 0.000140781 13 1 -0.000199318 0.000199897 -0.000190068 14 1 -0.000303033 -0.000101195 0.000027236 15 1 -0.000025095 0.000235678 0.000202519 16 1 0.000318860 0.000105819 0.000105599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480761 RMS 0.000531457 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.015110655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.08758 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328215 0.905805 2.229282 2 6 0 -0.403369 0.227759 1.371785 3 6 0 -0.030333 -1.106729 0.771820 4 6 0 0.465901 -0.958606 -0.695894 5 6 0 -0.421059 -0.064451 -1.529002 6 6 0 0.001567 1.012778 -2.156310 7 1 0 0.016487 1.862779 2.602560 8 1 0 -1.333974 0.643824 1.030494 9 1 0 -1.456784 -0.353077 -1.595358 10 1 0 1.027727 1.327567 -2.107659 11 1 0 -0.657031 1.625212 -2.742268 12 1 0 1.268872 0.535423 2.594449 13 1 0 -0.895219 -1.763431 0.788944 14 1 0 0.750129 -1.577869 1.358626 15 1 0 1.469912 -0.550950 -0.684466 16 1 0 0.513298 -1.946603 -1.146272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 C 2.510586 1.509957 0.000000 4 C 3.471547 2.537398 1.556398 0.000000 5 C 3.953164 2.915522 2.555933 1.510060 0.000000 6 C 4.399040 3.636988 3.614868 2.496953 1.316263 7 H 1.073457 2.089109 3.488807 4.363712 4.579898 8 H 2.066059 1.074996 2.197914 2.964413 2.808218 9 H 4.404415 3.201717 2.864662 2.207356 1.077235 10 H 4.413191 3.919712 3.916208 2.745053 2.090822 11 H 5.119039 4.352315 4.495004 3.482059 2.093479 12 H 1.074879 2.094266 2.776071 3.701788 4.496505 13 H 3.270502 2.132242 1.086084 2.169132 2.912771 14 H 2.665462 2.142667 1.084175 2.164561 3.464176 15 H 3.451888 2.888552 2.163422 1.083675 2.127367 16 H 4.423217 3.450904 2.163331 1.086842 2.135884 6 7 8 9 10 6 C 0.000000 7 H 4.834208 0.000000 8 H 3.474984 2.404369 0.000000 9 H 2.075335 4.970217 2.811403 0.000000 10 H 1.074459 4.847186 3.986620 3.042994 0.000000 11 H 1.073394 5.392332 3.956653 2.422527 1.824754 12 H 4.940003 1.824940 3.038505 5.076722 4.774459 13 H 4.145609 4.155696 2.458806 2.826543 4.652128 14 H 4.430188 3.731442 3.063834 3.885435 4.531418 15 H 2.601461 4.329327 3.497191 3.071551 2.397881 16 H 3.168592 5.367677 3.855001 2.573369 3.450955 11 12 13 14 15 11 H 0.000000 12 H 5.777307 0.000000 13 H 4.899907 3.637013 0.000000 14 H 5.390469 2.502469 1.751040 0.000000 15 H 3.673433 3.460044 3.038896 2.397264 0.000000 16 H 4.083471 4.552399 2.400528 2.542945 1.753916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9044702 2.1849343 1.8034472 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2683959555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000052 0.000053 0.000072 Rot= 1.000000 -0.000042 0.000103 -0.000021 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689944146 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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 1.77D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000819949 -0.000976682 0.000955838 2 6 0.000318064 0.000902605 -0.000077020 3 6 -0.001397340 0.000478865 -0.000300619 4 6 0.000975273 0.000834140 0.000607407 5 6 0.000431673 -0.001201102 -0.001039296 6 6 -0.001084460 -0.000122734 -0.000221351 7 1 0.000210861 -0.000053936 0.000082215 8 1 0.000165756 0.000229321 -0.000073813 9 1 0.000166065 -0.000298611 -0.000236812 10 1 -0.000225897 0.000185202 0.000130963 11 1 -0.000114107 -0.000156377 -0.000102484 12 1 -0.000063668 -0.000246931 0.000139097 13 1 -0.000185566 0.000194304 -0.000178782 14 1 -0.000287618 -0.000089957 0.000022864 15 1 -0.000026836 0.000220873 0.000187481 16 1 0.000297851 0.000101021 0.000104312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397340 RMS 0.000513084 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 = 0.000000020 at pt 24 Maximum DWI gradient std dev = 0.015579598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.21862 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331599 0.901706 2.233433 2 6 0 -0.401961 0.231505 1.371430 3 6 0 -0.036138 -1.104490 0.770495 4 6 0 0.469855 -0.955039 -0.693333 5 6 0 -0.419129 -0.069546 -1.533390 6 6 0 -0.003082 1.012218 -2.157271 7 1 0 0.026631 1.860717 2.607063 8 1 0 -1.327233 0.656025 1.026147 9 1 0 -1.451328 -0.368816 -1.607532 10 1 0 1.019330 1.337727 -2.100935 11 1 0 -0.663716 1.617821 -2.748029 12 1 0 1.267279 0.522377 2.602222 13 1 0 -0.905991 -1.754775 0.780164 14 1 0 0.737263 -1.583070 1.360645 15 1 0 1.470495 -0.539429 -0.675043 16 1 0 0.528057 -1.943313 -1.141880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315419 0.000000 3 C 2.510028 1.509912 0.000000 4 C 3.468801 2.535981 1.556007 0.000000 5 C 3.961802 2.920429 2.554540 1.509995 0.000000 6 C 4.404827 3.635980 3.612944 2.497376 1.316259 7 H 1.073455 2.089213 3.488463 4.360911 4.589986 8 H 2.066306 1.074972 2.198112 2.963388 2.811109 9 H 4.421093 3.214930 2.863388 2.206890 1.077263 10 H 4.410196 3.911664 3.914530 2.745914 2.090859 11 H 5.130150 4.354346 4.492755 3.482294 2.093414 12 H 1.074892 2.094234 2.775034 3.698557 4.505289 13 H 3.271163 2.132827 1.086098 2.168807 2.903371 14 H 2.664664 2.142576 1.084189 2.164430 3.464597 15 H 3.439940 2.878973 2.163058 1.083673 2.127964 16 H 4.418763 3.451304 2.163127 1.086861 2.135754 6 7 8 9 10 6 C 0.000000 7 H 4.839391 0.000000 8 H 3.466179 2.404896 0.000000 9 H 2.075304 4.991792 2.828774 0.000000 10 H 1.074456 4.839857 3.968591 3.043007 0.000000 11 H 1.073400 5.404867 3.950913 2.422354 1.824781 12 H 4.950407 1.824934 3.038645 5.089899 4.779744 13 H 4.135217 4.156816 2.459656 2.814137 4.644477 14 H 4.433888 3.730714 3.063916 3.882579 4.537968 15 H 2.603083 4.314819 3.485748 3.071758 2.400091 16 H 3.169905 5.364387 3.859923 2.571739 3.453457 11 12 13 14 15 11 H 0.000000 12 H 5.792575 0.000000 13 H 4.886844 3.637089 0.000000 14 H 5.393482 2.501067 1.751207 0.000000 15 H 3.675032 3.450969 3.040129 2.402257 0.000000 16 H 4.084326 4.543608 2.405472 2.536962 1.754143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9219307 2.1807921 1.8022120 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2662371401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000053 0.000048 0.000074 Rot= 1.000000 -0.000042 0.000102 -0.000020 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690120573 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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-04 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-08 3.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 1.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763552 -0.000955336 0.000966717 2 6 0.000325584 0.000886151 -0.000063843 3 6 -0.001312754 0.000496062 -0.000292588 4 6 0.000903072 0.000786887 0.000562848 5 6 0.000424560 -0.001161771 -0.001024137 6 6 -0.001043459 -0.000128485 -0.000223591 7 1 0.000200589 -0.000055581 0.000085186 8 1 0.000165360 0.000220881 -0.000069925 9 1 0.000167117 -0.000285662 -0.000230712 10 1 -0.000223936 0.000175168 0.000125686 11 1 -0.000106397 -0.000151305 -0.000099297 12 1 -0.000068099 -0.000238164 0.000137435 13 1 -0.000172123 0.000188378 -0.000167359 14 1 -0.000271923 -0.000079212 0.000018754 15 1 -0.000028077 0.000206103 0.000172402 16 1 0.000276936 0.000095886 0.000102424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312754 RMS 0.000494229 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.016104639 at pt 71 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.34967 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334876 0.897538 2.237809 2 6 0 -0.400461 0.235333 1.371112 3 6 0 -0.041810 -1.102092 0.769154 4 6 0 0.473666 -0.951538 -0.690867 5 6 0 -0.417153 -0.074679 -1.537889 6 6 0 -0.007746 1.011611 -2.158283 7 1 0 0.036657 1.858487 2.611902 8 1 0 -1.320249 0.668319 1.021789 9 1 0 -1.445641 -0.384574 -1.619905 10 1 0 1.010733 1.347829 -2.094190 11 1 0 -0.670285 1.610381 -2.753865 12 1 0 1.265416 0.509224 2.610269 13 1 0 -0.916453 -1.746010 0.771600 14 1 0 0.724617 -1.587915 1.362500 15 1 0 1.470930 -0.528234 -0.666002 16 1 0 0.542354 -1.940082 -1.137372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315446 0.000000 3 C 2.509455 1.509864 0.000000 4 C 3.466336 2.534663 1.555649 0.000000 5 C 3.970724 2.925521 2.553215 1.509930 0.000000 6 C 4.410899 3.635033 3.610927 2.497804 1.316256 7 H 1.073454 2.089321 3.488110 4.358383 4.600417 8 H 2.066563 1.074948 2.198315 2.962306 2.814175 9 H 4.438018 3.228447 2.862372 2.206422 1.077287 10 H 4.407466 3.903515 3.912633 2.746788 2.090899 11 H 5.141527 4.356489 4.490452 3.482530 2.093347 12 H 1.074905 2.094200 2.773966 3.695700 4.514333 13 H 3.271688 2.133397 1.086111 2.168508 2.894199 14 H 2.663746 2.142454 1.084203 2.164317 3.464936 15 H 3.428639 2.869664 2.162723 1.083670 2.128558 16 H 4.414406 3.451641 2.162941 1.086878 2.135603 6 7 8 9 10 6 C 0.000000 7 H 4.844981 0.000000 8 H 3.457366 2.405443 0.000000 9 H 2.075265 5.013654 2.846552 0.000000 10 H 1.074453 4.832898 3.950258 3.043014 0.000000 11 H 1.073406 5.417821 3.945314 2.422166 1.824808 12 H 4.961092 1.824928 3.038790 5.103242 4.785400 13 H 4.124857 4.157828 2.460616 2.802293 4.636662 14 H 4.437321 3.729877 3.064010 3.879793 4.544135 15 H 2.604709 4.300957 3.474343 3.071962 2.402314 16 H 3.171335 5.361149 3.864586 2.569935 3.456188 11 12 13 14 15 11 H 0.000000 12 H 5.808048 0.000000 13 H 4.873896 3.636941 0.000000 14 H 5.396232 2.499477 1.751362 0.000000 15 H 3.676635 3.442747 3.041262 2.407224 0.000000 16 H 4.085258 4.535056 2.410385 2.531127 1.754354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9400357 2.1764471 1.8008117 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2613296476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000055 0.000044 0.000077 Rot= 1.000000 -0.000042 0.000102 -0.000019 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690289767 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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-04 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 3.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.79D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705936 -0.000931567 0.000975426 2 6 0.000333922 0.000868693 -0.000052151 3 6 -0.001227666 0.000510013 -0.000283690 4 6 0.000832214 0.000738481 0.000517259 5 6 0.000414999 -0.001120182 -0.001005822 6 6 -0.001001397 -0.000133763 -0.000225006 7 1 0.000189946 -0.000056858 0.000087713 8 1 0.000165015 0.000212259 -0.000066288 9 1 0.000167416 -0.000272121 -0.000223868 10 1 -0.000221310 0.000164732 0.000120055 11 1 -0.000098765 -0.000145816 -0.000095824 12 1 -0.000072614 -0.000228977 0.000135785 13 1 -0.000159064 0.000182168 -0.000155913 14 1 -0.000256080 -0.000069019 0.000014927 15 1 -0.000028826 0.000191479 0.000157426 16 1 0.000256275 0.000090479 0.000099971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227666 RMS 0.000475044 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 = 0.000000018 at pt 24 Maximum DWI gradient std dev = 0.016686838 at pt 71 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.48071 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338031 0.893303 2.242423 2 6 0 -0.398856 0.239246 1.370826 3 6 0 -0.047339 -1.099536 0.767799 4 6 0 0.477330 -0.948111 -0.688505 5 6 0 -0.415138 -0.079843 -1.542496 6 6 0 -0.012422 1.010954 -2.159349 7 1 0 0.046541 1.856092 2.617084 8 1 0 -1.313000 0.680712 1.017399 9 1 0 -1.439730 -0.400328 -1.632460 10 1 0 1.001942 1.357849 -2.087438 11 1 0 -0.676731 1.602902 -2.759768 12 1 0 1.263258 0.495968 2.618623 13 1 0 -0.926602 -1.737140 0.763267 14 1 0 0.712211 -1.592406 1.364194 15 1 0 1.471228 -0.517380 -0.657368 16 1 0 0.556171 -1.936925 -1.132764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315475 0.000000 3 C 2.508871 1.509816 0.000000 4 C 3.464181 2.533449 1.555323 0.000000 5 C 3.979935 2.930790 2.551962 1.509864 0.000000 6 C 4.417267 3.634143 3.608820 2.498234 1.316254 7 H 1.073452 2.089433 3.487751 4.356151 4.611192 8 H 2.066829 1.074925 2.198519 2.961158 2.817386 9 H 4.455180 3.242253 2.861624 2.205955 1.077309 10 H 4.405028 3.895266 3.910512 2.747668 2.090941 11 H 5.153173 4.358736 4.488100 3.482766 2.093278 12 H 1.074917 2.094165 2.772878 3.693257 4.523658 13 H 3.272068 2.133950 1.086123 2.168233 2.885268 14 H 2.662714 2.142303 1.084216 2.164223 3.465200 15 H 3.418033 2.860641 2.162417 1.083665 2.129147 16 H 4.410177 3.451921 2.162772 1.086892 2.135433 6 7 8 9 10 6 C 0.000000 7 H 4.850984 0.000000 8 H 3.448520 2.406005 0.000000 9 H 2.075220 5.035778 2.864693 0.000000 10 H 1.074450 4.826340 3.931601 3.043017 0.000000 11 H 1.073412 5.431185 3.939831 2.421966 1.824836 12 H 4.972081 1.824921 3.038940 5.116757 4.791465 13 H 4.114539 4.158721 2.461686 2.791035 4.628688 14 H 4.440487 3.728939 3.064117 3.877091 4.549913 15 H 2.606332 4.287789 3.462975 3.072162 2.404540 16 H 3.172880 5.357990 3.868983 2.567966 3.459140 11 12 13 14 15 11 H 0.000000 12 H 5.823741 0.000000 13 H 4.861080 3.636565 0.000000 14 H 5.398724 2.497710 1.751505 0.000000 15 H 3.678235 3.435440 3.042302 2.412156 0.000000 16 H 4.086266 4.526793 2.415256 2.525439 1.754548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9588022 2.1718965 1.7992382 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2535585286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000057 0.000039 0.000080 Rot= 1.000000 -0.000042 0.000101 -0.000017 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690451655 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-04 9.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.79D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647526 -0.000905707 0.000981748 2 6 0.000342957 0.000850291 -0.000042049 3 6 -0.001142720 0.000520674 -0.000274073 4 6 0.000763242 0.000689416 0.000471184 5 6 0.000403149 -0.001076573 -0.000984311 6 6 -0.000958597 -0.000138584 -0.000225693 7 1 0.000179035 -0.000057766 0.000089767 8 1 0.000164753 0.000203500 -0.000062914 9 1 0.000166921 -0.000258093 -0.000216297 10 1 -0.000217997 0.000153983 0.000114079 11 1 -0.000091292 -0.000139964 -0.000092096 12 1 -0.000077216 -0.000219450 0.000134124 13 1 -0.000146455 0.000175727 -0.000144551 14 1 -0.000240223 -0.000059427 0.000011400 15 1 -0.000029100 0.000177105 0.000142689 16 1 0.000236019 0.000084868 0.000096994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142720 RMS 0.000455673 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 = 0.000000017 at pt 23 Maximum DWI gradient std dev = 0.017326704 at pt 71 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 = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.61175 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341050 0.889003 2.247285 2 6 0 -0.397134 0.243247 1.370567 3 6 0 -0.052713 -1.096823 0.766430 4 6 0 0.480844 -0.944766 -0.686260 5 6 0 -0.413089 -0.085034 -1.547207 6 6 0 -0.017109 1.010244 -2.160468 7 1 0 0.056259 1.853534 2.622612 8 1 0 -1.305460 0.693213 1.012954 9 1 0 -1.433611 -0.416051 -1.645174 10 1 0 0.992966 1.367763 -2.080697 11 1 0 -0.683052 1.595398 -2.765730 12 1 0 1.260776 0.482612 2.627316 13 1 0 -0.936438 -1.728166 0.755180 14 1 0 0.700063 -1.596544 1.365728 15 1 0 1.471400 -0.506884 -0.649164 16 1 0 0.569487 -1.933858 -1.128075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315505 0.000000 3 C 2.508283 1.509766 0.000000 4 C 3.462360 2.532342 1.555029 0.000000 5 C 3.989442 2.936227 2.550786 1.509797 0.000000 6 C 4.423942 3.633306 3.606624 2.498663 1.316253 7 H 1.073451 2.089547 3.487390 4.354238 4.622307 8 H 2.067101 1.074902 2.198722 2.959930 2.820712 9 H 4.472564 3.256325 2.861147 2.205492 1.077328 10 H 4.402912 3.886918 3.908166 2.748548 2.090985 11 H 5.165084 4.361079 4.485703 3.483000 2.093210 12 H 1.074929 2.094130 2.771781 3.691272 4.533287 13 H 3.272297 2.134483 1.086135 2.167983 2.876589 14 H 2.661574 2.142123 1.084228 2.164145 3.465395 15 H 3.408168 2.851916 2.162142 1.083660 2.129728 16 H 4.406107 3.452152 2.162617 1.086904 2.135247 6 7 8 9 10 6 C 0.000000 7 H 4.857404 0.000000 8 H 3.439617 2.406579 0.000000 9 H 2.075168 5.058135 2.883147 0.000000 10 H 1.074446 4.820218 3.912602 3.043016 0.000000 11 H 1.073418 5.444946 3.934435 2.421758 1.824863 12 H 4.983399 1.824914 3.039093 5.130448 4.797979 13 H 4.104273 4.159486 2.462864 2.780382 4.620559 14 H 4.443393 3.727905 3.064239 3.874488 4.555299 15 H 2.607946 4.275361 3.451641 3.072357 2.406759 16 H 3.174534 5.354941 3.873104 2.565839 3.462300 11 12 13 14 15 11 H 0.000000 12 H 5.839667 0.000000 13 H 4.848411 3.635957 0.000000 14 H 5.400967 2.495775 1.751636 0.000000 15 H 3.679825 3.429109 3.043254 2.417045 0.000000 16 H 4.087348 4.518869 2.420076 2.519898 1.754725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9782476 2.1671392 1.7974846 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2428358648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000059 0.000034 0.000083 Rot= 1.000000 -0.000042 0.000101 -0.000015 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=4722973. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690606216 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698933. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 1.80D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588746 -0.000878112 0.000985473 2 6 0.000352532 0.000831006 -0.000033596 3 6 -0.001058537 0.000528041 -0.000263879 4 6 0.000696657 0.000640189 0.000425159 5 6 0.000389192 -0.001031191 -0.000959600 6 6 -0.000915371 -0.000142966 -0.000225772 7 1 0.000167961 -0.000058307 0.000091332 8 1 0.000164604 0.000194646 -0.000059805 9 1 0.000165595 -0.000243689 -0.000208025 10 1 -0.000213976 0.000143018 0.000107772 11 1 -0.000084058 -0.000133811 -0.000088152 12 1 -0.000081904 -0.000209658 0.000132420 13 1 -0.000134346 0.000169103 -0.000133376 14 1 -0.000224481 -0.000050474 0.000008184 15 1 -0.000028924 0.000163081 0.000128320 16 1 0.000216310 0.000079123 0.000093544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058537 RMS 0.000436254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.018024284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.74279 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343921 0.884643 2.252406 2 6 0 -0.395280 0.247340 1.370328 3 6 0 -0.057923 -1.093953 0.765051 4 6 0 0.484207 -0.941512 -0.684140 5 6 0 -0.411016 -0.090244 -1.552016 6 6 0 -0.021806 1.009479 -2.161645 7 1 0 0.065785 1.850819 2.628487 8 1 0 -1.297601 0.705828 1.008428 9 1 0 -1.427298 -0.431715 -1.658018 10 1 0 0.983815 1.377543 -2.073991 11 1 0 -0.689245 1.587883 -2.771738 12 1 0 1.257941 0.469159 2.636382 13 1 0 -0.945958 -1.719090 0.747353 14 1 0 0.688193 -1.600332 1.367104 15 1 0 1.471462 -0.496760 -0.641411 16 1 0 0.582286 -1.930895 -1.123324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315536 0.000000 3 C 2.507697 1.509714 0.000000 4 C 3.460899 2.531345 1.554766 0.000000 5 C 3.999244 2.941819 2.549687 1.509732 0.000000 6 C 4.430935 3.632516 3.604342 2.499088 1.316253 7 H 1.073449 2.089663 3.487031 4.352665 4.633753 8 H 2.067378 1.074880 2.198920 2.958607 2.824117 9 H 4.490148 3.270635 2.860946 2.205036 1.077343 10 H 4.401150 3.878478 3.905595 2.749420 2.091031 11 H 5.177258 4.363506 4.483268 3.483231 2.093142 12 H 1.074941 2.094096 2.770686 3.689786 4.543239 13 H 3.272369 2.134992 1.086147 2.167757 2.868170 14 H 2.660335 2.141919 1.084240 2.164083 3.465528 15 H 3.399088 2.843503 2.161896 1.083653 2.130300 16 H 4.402229 3.452339 2.162475 1.086913 2.135046 6 7 8 9 10 6 C 0.000000 7 H 4.864246 0.000000 8 H 3.430629 2.407160 0.000000 9 H 2.075111 5.080687 2.901854 0.000000 10 H 1.074443 4.814568 3.893246 3.043010 0.000000 11 H 1.073424 5.459088 3.929093 2.421543 1.824890 12 H 4.995073 1.824906 3.039250 5.144313 4.804989 13 H 4.094071 4.160114 2.464152 2.770349 4.612281 14 H 4.446041 3.726784 3.064376 3.871993 4.560293 15 H 2.609544 4.263718 3.440334 3.072545 2.408962 16 H 3.176293 5.352030 3.876938 2.563565 3.465654 11 12 13 14 15 11 H 0.000000 12 H 5.855838 0.000000 13 H 4.835905 3.635112 0.000000 14 H 5.402968 2.493687 1.751754 0.000000 15 H 3.681397 3.423816 3.044122 2.421883 0.000000 16 H 4.088503 4.511337 2.424834 2.514502 1.754884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9983893 2.1621752 1.7955448 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2291041657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000061 0.000029 0.000086 Rot= 1.000000 -0.000042 0.000100 -0.000013 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690753479 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698899. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-04 9.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.80D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530023 -0.000849150 0.000986408 2 6 0.000362464 0.000810893 -0.000026787 3 6 -0.000975703 0.000532150 -0.000253243 4 6 0.000632904 0.000591296 0.000379706 5 6 0.000373333 -0.000984290 -0.000931732 6 6 -0.000872011 -0.000146931 -0.000225382 7 1 0.000156831 -0.000058490 0.000092396 8 1 0.000164592 0.000185729 -0.000056945 9 1 0.000163405 -0.000229026 -0.000199090 10 1 -0.000209223 0.000131942 0.000101151 11 1 -0.000077135 -0.000127420 -0.000084035 12 1 -0.000086674 -0.000199676 0.000130633 13 1 -0.000122779 0.000162347 -0.000122481 14 1 -0.000208972 -0.000042187 0.000005286 15 1 -0.000028332 0.000149495 0.000114439 16 1 0.000197277 0.000073318 0.000089676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986408 RMS 0.000416913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 23 Maximum DWI gradient std dev = 0.018779271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 5.87383 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346626 0.880224 2.257794 2 6 0 -0.393282 0.251527 1.370103 3 6 0 -0.062957 -1.090931 0.763662 4 6 0 0.487417 -0.938357 -0.682156 5 6 0 -0.408927 -0.095466 -1.556912 6 6 0 -0.026511 1.008656 -2.162882 7 1 0 0.075095 1.847952 2.634709 8 1 0 -1.289393 0.718565 1.003794 9 1 0 -1.420813 -0.447285 -1.670955 10 1 0 0.974503 1.387160 -2.067348 11 1 0 -0.695309 1.580370 -2.777783 12 1 0 1.254721 0.455612 2.645852 13 1 0 -0.955161 -1.709917 0.739798 14 1 0 0.676619 -1.603775 1.368326 15 1 0 1.471427 -0.487022 -0.634131 16 1 0 0.594552 -1.928050 -1.118532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315569 0.000000 3 C 2.507118 1.509662 0.000000 4 C 3.459822 2.530458 1.554535 0.000000 5 C 4.009341 2.947552 2.548668 1.509667 0.000000 6 C 4.438255 3.631769 3.601979 2.499506 1.316255 7 H 1.073448 2.089780 3.486676 4.351451 4.645518 8 H 2.067658 1.074859 2.199110 2.957173 2.827558 9 H 4.507903 3.285147 2.861016 2.204589 1.077356 10 H 4.399781 3.869957 3.902803 2.750280 2.091077 11 H 5.189689 4.366005 4.480797 3.483458 2.093076 12 H 1.074952 2.094063 2.769605 3.688840 4.553530 13 H 3.272276 2.135475 1.086159 2.167554 2.860017 14 H 2.659004 2.141691 1.084252 2.164037 3.465606 15 H 3.390837 2.835410 2.161681 1.083645 2.130862 16 H 4.398573 3.452488 2.162345 1.086919 2.134832 6 7 8 9 10 6 C 0.000000 7 H 4.871511 0.000000 8 H 3.421529 2.407743 0.000000 9 H 2.075050 5.103391 2.920747 0.000000 10 H 1.074440 4.809429 3.873520 3.043001 0.000000 11 H 1.073430 5.473591 3.923770 2.421323 1.824917 12 H 5.007128 1.824898 3.039410 5.158345 4.812541 13 H 4.083942 4.160595 2.465548 2.760942 4.603863 14 H 4.448440 3.725584 3.064531 3.869615 4.564897 15 H 2.611121 4.252901 3.429048 3.072724 2.411142 16 H 3.178148 5.349284 3.880475 2.561158 3.469183 11 12 13 14 15 11 H 0.000000 12 H 5.872266 0.000000 13 H 4.823576 3.634025 0.000000 14 H 5.404738 2.491455 1.751862 0.000000 15 H 3.682947 3.419621 3.044911 2.426663 0.000000 16 H 4.089727 4.504248 2.429523 2.509253 1.755026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0192446 2.1570061 1.7934145 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2123390629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000064 0.000024 0.000088 Rot= 1.000000 -0.000042 0.000100 -0.000010 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690893517 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-04 9.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 3.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.80D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471777 -0.000819189 0.000984386 2 6 0.000372549 0.000790006 -0.000021557 3 6 -0.000894761 0.000533081 -0.000242296 4 6 0.000572360 0.000543223 0.000335321 5 6 0.000355792 -0.000936134 -0.000900799 6 6 -0.000828780 -0.000150503 -0.000224680 7 1 0.000145747 -0.000058333 0.000092958 8 1 0.000164736 0.000176771 -0.000054304 9 1 0.000160330 -0.000214226 -0.000189546 10 1 -0.000203723 0.000120862 0.000094242 11 1 -0.000070586 -0.000120859 -0.000079795 12 1 -0.000091520 -0.000189570 0.000128712 13 1 -0.000111783 0.000155505 -0.000111952 14 1 -0.000193807 -0.000034584 0.000002708 15 1 -0.000027364 0.000136426 0.000101152 16 1 0.000179033 0.000067522 0.000085450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984386 RMS 0.000397766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.019591352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 6.00487 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349150 0.875751 2.263459 2 6 0 -0.391125 0.255810 1.369883 3 6 0 -0.067804 -1.087759 0.762264 4 6 0 0.490473 -0.935307 -0.680316 5 6 0 -0.406831 -0.100690 -1.561885 6 6 0 -0.031220 1.007772 -2.164183 7 1 0 0.084163 1.844939 2.641276 8 1 0 -1.280805 0.731429 0.999025 9 1 0 -1.414179 -0.462725 -1.683943 10 1 0 0.965049 1.396582 -2.060800 11 1 0 -0.701245 1.572874 -2.783852 12 1 0 1.251081 0.441973 2.655759 13 1 0 -0.964046 -1.700649 0.732527 14 1 0 0.665359 -1.606880 1.369398 15 1 0 1.471310 -0.477684 -0.627340 16 1 0 0.606269 -1.925335 -1.113719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315603 0.000000 3 C 2.506552 1.509608 0.000000 4 C 3.459149 2.529682 1.554333 0.000000 5 C 4.019726 2.953405 2.547727 1.509604 0.000000 6 C 4.445911 3.631061 3.599539 2.499916 1.316258 7 H 1.073447 2.089896 3.486329 4.350612 4.657585 8 H 2.067939 1.074839 2.199289 2.955608 2.830991 9 H 4.525796 3.299816 2.861350 2.204155 1.077366 10 H 4.398843 3.861368 3.899799 2.751122 2.091124 11 H 5.202370 4.368563 4.478298 3.483680 2.093011 12 H 1.074962 2.094033 2.768549 3.688472 4.564173 13 H 3.272013 2.135929 1.086171 2.167371 2.852136 14 H 2.657590 2.141442 1.084263 2.164006 3.465634 15 H 3.383452 2.827645 2.161495 1.083636 2.131411 16 H 4.395170 3.452603 2.162226 1.086923 2.134609 6 7 8 9 10 6 C 0.000000 7 H 4.879200 0.000000 8 H 3.412289 2.408325 0.000000 9 H 2.074986 5.126193 2.939747 0.000000 10 H 1.074437 4.804842 3.853417 3.042988 0.000000 11 H 1.073435 5.488432 3.918428 2.421102 1.824943 12 H 5.019588 1.824889 3.039572 5.172534 4.820687 13 H 4.073897 4.160920 2.467055 2.752163 4.595316 14 H 4.450598 3.724313 3.064705 3.867358 4.569120 15 H 2.612674 4.242947 3.417770 3.072894 2.413294 16 H 3.180091 5.346732 3.883701 2.558631 3.472869 11 12 13 14 15 11 H 0.000000 12 H 5.888962 0.000000 13 H 4.811437 3.632691 0.000000 14 H 5.406285 2.489095 1.751959 0.000000 15 H 3.684471 3.416578 3.045626 2.431378 0.000000 16 H 4.091014 4.497655 2.434132 2.504152 1.755150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0408305 2.1516352 1.7910904 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1925509822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000066 0.000019 0.000091 Rot= 1.000000 -0.000041 0.000100 -0.000006 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691026445 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.16D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-04 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 1.79D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414422 -0.000788583 0.000979272 2 6 0.000382566 0.000768389 -0.000017774 3 6 -0.000816197 0.000530952 -0.000231153 4 6 0.000515326 0.000496431 0.000292460 5 6 0.000336803 -0.000886997 -0.000866960 6 6 -0.000785906 -0.000153697 -0.000223835 7 1 0.000134807 -0.000057858 0.000093027 8 1 0.000165040 0.000167790 -0.000051835 9 1 0.000156355 -0.000199418 -0.000179461 10 1 -0.000197466 0.000109891 0.000087077 11 1 -0.000064460 -0.000114200 -0.000075481 12 1 -0.000096432 -0.000179396 0.000126598 13 1 -0.000101377 0.000148621 -0.000101859 14 1 -0.000179083 -0.000027670 0.000000445 15 1 -0.000026069 0.000123944 0.000088549 16 1 0.000161671 0.000061802 0.000080930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979272 RMS 0.000378914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.020460906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 6.13591 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351476 0.871225 2.269405 2 6 0 -0.388796 0.260191 1.369661 3 6 0 -0.072454 -1.084443 0.760860 4 6 0 0.493375 -0.932370 -0.678628 5 6 0 -0.404741 -0.105904 -1.566920 6 6 0 -0.035931 1.006823 -2.165554 7 1 0 0.092965 1.841786 2.648180 8 1 0 -1.271804 0.744425 0.994093 9 1 0 -1.407425 -0.477996 -1.696933 10 1 0 0.955475 1.405777 -2.054388 11 1 0 -0.707055 1.565408 -2.789932 12 1 0 1.246987 0.428245 2.666133 13 1 0 -0.972611 -1.691291 0.725548 14 1 0 0.654429 -1.609652 1.370324 15 1 0 1.471125 -0.468757 -0.621053 16 1 0 0.617428 -1.922760 -1.108909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315638 0.000000 3 C 2.506004 1.509553 0.000000 4 C 3.458900 2.529015 1.554161 0.000000 5 C 4.030389 2.959356 2.546863 1.509543 0.000000 6 C 4.453912 3.630388 3.597030 2.500316 1.316262 7 H 1.073447 2.090011 3.485994 4.350164 4.669933 8 H 2.068221 1.074820 2.199453 2.953895 2.834368 9 H 4.543783 3.314593 2.861935 2.203734 1.077372 10 H 4.398380 3.852732 3.896595 2.751941 2.091170 11 H 5.215292 4.371167 4.475774 3.483896 2.092949 12 H 1.074972 2.094007 2.767528 3.688717 4.575178 13 H 3.271573 2.136353 1.086185 2.167208 2.844528 14 H 2.656102 2.141175 1.084274 2.163990 3.465617 15 H 3.376968 2.820215 2.161339 1.083627 2.131948 16 H 4.392048 3.452690 2.162117 1.086924 2.134378 6 7 8 9 10 6 C 0.000000 7 H 4.887311 0.000000 8 H 3.402881 2.408900 0.000000 9 H 2.074919 5.149035 2.958770 0.000000 10 H 1.074433 4.800851 3.832935 3.042970 0.000000 11 H 1.073440 5.503587 3.913029 2.420881 1.824969 12 H 5.032477 1.824880 3.039736 5.186860 4.829478 13 H 4.063947 4.161082 2.468673 2.744005 4.586654 14 H 4.452523 3.722980 3.064898 3.865223 4.572974 15 H 2.614199 4.233889 3.406489 3.073053 2.415413 16 H 3.182111 5.344398 3.886604 2.556002 3.476688 11 12 13 14 15 11 H 0.000000 12 H 5.905934 0.000000 13 H 4.799501 3.631105 0.000000 14 H 5.407622 2.486618 1.752045 0.000000 15 H 3.685964 3.414739 3.046272 2.436024 0.000000 16 H 4.092360 4.491605 2.438655 2.499200 1.755257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0631639 2.1460671 1.7885710 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1697847523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000070 0.000014 0.000094 Rot= 1.000000 -0.000041 0.000100 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691152412 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.16D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-10 2.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 1.79D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358357 -0.000757668 0.000970970 2 6 0.000392283 0.000746082 -0.000015241 3 6 -0.000740442 0.000525920 -0.000219918 4 6 0.000462021 0.000451347 0.000251530 5 6 0.000316606 -0.000837166 -0.000830436 6 6 -0.000743582 -0.000156526 -0.000223016 7 1 0.000124100 -0.000057096 0.000092621 8 1 0.000165500 0.000158793 -0.000049481 9 1 0.000151480 -0.000184729 -0.000168918 10 1 -0.000190452 0.000099139 0.000079698 11 1 -0.000058795 -0.000107514 -0.000071147 12 1 -0.000101391 -0.000169203 0.000124228 13 1 -0.000091570 0.000141734 -0.000092263 14 1 -0.000164884 -0.000021441 -0.000001512 15 1 -0.000024500 0.000112106 0.000076705 16 1 0.000145269 0.000056223 0.000076181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970970 RMS 0.000360441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.021390027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 6.26694 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353588 0.866649 2.275637 2 6 0 -0.386280 0.264667 1.369430 3 6 0 -0.076894 -1.080988 0.759451 4 6 0 0.496127 -0.929550 -0.677099 5 6 0 -0.402667 -0.111097 -1.572002 6 6 0 -0.040639 1.005806 -2.167000 7 1 0 0.101476 1.838501 2.655414 8 1 0 -1.262358 0.757556 0.988969 9 1 0 -1.400585 -0.493054 -1.709869 10 1 0 0.945806 1.414709 -2.048154 11 1 0 -0.712743 1.557987 -2.796011 12 1 0 1.242402 0.414431 2.676999 13 1 0 -0.980855 -1.681851 0.718870 14 1 0 0.643846 -1.612101 1.371108 15 1 0 1.470889 -0.460250 -0.615283 16 1 0 0.628017 -1.920334 -1.104124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315674 0.000000 3 C 2.505479 1.509497 0.000000 4 C 3.459089 2.528453 1.554015 0.000000 5 C 4.041315 2.965381 2.546073 1.509485 0.000000 6 C 4.462264 3.629750 3.594459 2.500704 1.316266 7 H 1.073446 2.090123 3.485672 4.350115 4.682535 8 H 2.068501 1.074803 2.199601 2.952012 2.837639 9 H 4.561817 3.329420 2.862755 2.203329 1.077376 10 H 4.398438 3.844076 3.893207 2.752735 2.091215 11 H 5.228444 4.373803 4.473232 3.484106 2.092890 12 H 1.074980 2.093984 2.766552 3.689605 4.586549 13 H 3.270950 2.136745 1.086199 2.167063 2.837193 14 H 2.654548 2.140893 1.084284 2.163989 3.465559 15 H 3.371415 2.813123 2.161213 1.083617 2.132470 16 H 4.389234 3.452752 2.162016 1.086922 2.134141 6 7 8 9 10 6 C 0.000000 7 H 4.895840 0.000000 8 H 3.393282 2.409465 0.000000 9 H 2.074850 5.171850 2.977727 0.000000 10 H 1.074430 4.797504 3.812080 3.042950 0.000000 11 H 1.073445 5.519029 3.907537 2.420662 1.824994 12 H 5.045814 1.824871 3.039901 5.201299 4.838966 13 H 4.054102 4.161072 2.470405 2.736454 4.577895 14 H 4.454230 3.721594 3.065113 3.863209 4.576473 15 H 2.615695 4.225755 3.395190 3.073200 2.417499 16 H 3.184195 5.342304 3.889171 2.553288 3.480617 11 12 13 14 15 11 H 0.000000 12 H 5.923188 0.000000 13 H 4.787779 3.629261 0.000000 14 H 5.408760 2.484040 1.752122 0.000000 15 H 3.687425 3.414146 3.046854 2.440596 0.000000 16 H 4.093756 4.486144 2.443082 2.494400 1.755348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0862609 2.1403077 1.7858564 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1441172811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000073 0.000009 0.000097 Rot= 1.000000 -0.000041 0.000099 0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691271596 A.U. after 9 cycles NFock= 9 Conv=0.82D-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=4698899. 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= 4.16D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-04 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.78D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303959 -0.000726743 0.000959432 2 6 0.000401461 0.000723121 -0.000013707 3 6 -0.000667859 0.000518172 -0.000208681 4 6 0.000412578 0.000408352 0.000212878 5 6 0.000295444 -0.000786937 -0.000791519 6 6 -0.000701961 -0.000158995 -0.000222390 7 1 0.000113706 -0.000056076 0.000091767 8 1 0.000166098 0.000149782 -0.000047170 9 1 0.000145720 -0.000170286 -0.000158014 10 1 -0.000182694 0.000088712 0.000072155 11 1 -0.000053613 -0.000100868 -0.000066846 12 1 -0.000106369 -0.000159029 0.000121534 13 1 -0.000082364 0.000134881 -0.000083206 14 1 -0.000151278 -0.000015884 -0.000003179 15 1 -0.000022713 0.000100957 0.000065675 16 1 0.000129884 0.000050841 0.000071271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959432 RMS 0.000342422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.022383935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 6.39798 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355469 0.862027 2.282156 2 6 0 -0.383565 0.269238 1.369180 3 6 0 -0.081116 -1.077402 0.758039 4 6 0 0.498729 -0.926851 -0.675734 5 6 0 -0.400622 -0.116254 -1.577112 6 6 0 -0.045341 1.004716 -2.168529 7 1 0 0.109674 1.835091 2.662968 8 1 0 -1.252435 0.770821 0.983630 9 1 0 -1.393696 -0.507856 -1.722691 10 1 0 0.936072 1.423343 -2.042148 11 1 0 -0.718313 1.550624 -2.802079 12 1 0 1.237289 0.400533 2.688379 13 1 0 -0.988774 -1.672333 0.712497 14 1 0 0.633623 -1.614238 1.371756 15 1 0 1.470616 -0.452169 -0.610038 16 1 0 0.638030 -1.918064 -1.099387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315711 0.000000 3 C 2.504980 1.509440 0.000000 4 C 3.459729 2.527993 1.553895 0.000000 5 C 4.052487 2.971453 2.545352 1.509431 0.000000 6 C 4.470974 3.629147 3.591837 2.501080 1.316272 7 H 1.073446 2.090232 3.485366 4.350474 4.695362 8 H 2.068778 1.074788 2.199729 2.949942 2.840755 9 H 4.579842 3.344234 2.863785 2.202940 1.077377 10 H 4.399065 3.835434 3.889658 2.753501 2.091260 11 H 5.241815 4.376461 4.470680 3.484310 2.092834 12 H 1.074988 2.093966 2.765628 3.691163 4.598286 13 H 3.270137 2.137103 1.086214 2.166932 2.830126 14 H 2.652939 2.140598 1.084294 2.164004 3.465464 15 H 3.366816 2.806371 2.161116 1.083607 2.132979 16 H 4.386751 3.452792 2.161924 1.086917 2.133902 6 7 8 9 10 6 C 0.000000 7 H 4.904785 0.000000 8 H 3.383473 2.410018 0.000000 9 H 2.074779 5.194567 2.996521 0.000000 10 H 1.074427 4.794850 3.790868 3.042926 0.000000 11 H 1.073449 5.534729 3.901919 2.420446 1.825018 12 H 5.059618 1.824861 3.040067 5.215821 4.849202 13 H 4.044375 4.160883 2.472252 2.729489 4.569060 14 H 4.455730 3.720164 3.065349 3.861309 4.579641 15 H 2.617161 4.218565 3.383857 3.073333 2.419549 16 H 3.186331 5.340473 3.891391 2.550511 3.484627 11 12 13 14 15 11 H 0.000000 12 H 5.940726 0.000000 13 H 4.776280 3.627153 0.000000 14 H 5.409712 2.481373 1.752190 0.000000 15 H 3.688852 3.414836 3.047376 2.445092 0.000000 16 H 4.095195 4.481315 2.447407 2.489755 1.755423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1101368 2.1343638 1.7829480 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1156531398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000077 0.000004 0.000099 Rot= 1.000000 -0.000040 0.000099 0.000008 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=4722945. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691384204 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4698899. 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= 4.16D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-04 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 2.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 1.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251585 -0.000696069 0.000944653 2 6 0.000409861 0.000699534 -0.000012873 3 6 -0.000598748 0.000507926 -0.000197512 4 6 0.000367046 0.000367775 0.000176779 5 6 0.000273559 -0.000736613 -0.000750560 6 6 -0.000661162 -0.000161100 -0.000222105 7 1 0.000103694 -0.000054836 0.000090500 8 1 0.000166802 0.000140752 -0.000044821 9 1 0.000139113 -0.000156209 -0.000146857 10 1 -0.000174223 0.000078711 0.000064507 11 1 -0.000048920 -0.000094328 -0.000062630 12 1 -0.000111325 -0.000148901 0.000118452 13 1 -0.000073751 0.000128094 -0.000074720 14 1 -0.000138318 -0.000010977 -0.000004574 15 1 -0.000020767 0.000090531 0.000055498 16 1 0.000115553 0.000045709 0.000066264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944653 RMS 0.000324913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.023452613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13104 NET REACTION COORDINATE UP TO THIS POINT = 6.52902 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357104 0.857360 2.288962 2 6 0 -0.380640 0.273899 1.368906 3 6 0 -0.085109 -1.073693 0.756625 4 6 0 0.501185 -0.924276 -0.674537 5 6 0 -0.398618 -0.121360 -1.582231 6 6 0 -0.050030 1.003552 -2.170151 7 1 0 0.117537 1.831564 2.670830 8 1 0 -1.242004 0.784219 0.978054 9 1 0 -1.386799 -0.522354 -1.735333 10 1 0 0.926310 1.431644 -2.036423 11 1 0 -0.723774 1.543330 -2.808125 12 1 0 1.231614 0.386556 2.700290 13 1 0 -0.996368 -1.662747 0.706433 14 1 0 0.623773 -1.616074 1.372274 15 1 0 1.470320 -0.444518 -0.605326 16 1 0 0.647464 -1.915952 -1.094721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315749 0.000000 3 C 2.504511 1.509382 0.000000 4 C 3.460826 2.527627 1.553798 0.000000 5 C 4.063883 2.977543 2.544695 1.509380 0.000000 6 C 4.480047 3.628584 3.589177 2.501443 1.316279 7 H 1.073447 2.090336 3.485078 4.351244 4.708381 8 H 2.069052 1.074775 2.199836 2.947664 2.843665 9 H 4.597800 3.358970 2.865000 2.202570 1.077376 10 H 4.400312 3.826846 3.885974 2.754237 2.091302 11 H 5.255392 4.379130 4.468125 3.484508 2.092781 12 H 1.074995 2.093953 2.764765 3.693409 4.610382 13 H 3.269131 2.137426 1.086230 2.166814 2.823324 14 H 2.651283 2.140293 1.084303 2.164035 3.465336 15 H 3.363189 2.799958 2.161048 1.083597 2.133473 16 H 4.384619 3.452812 2.161839 1.086910 2.133662 6 7 8 9 10 6 C 0.000000 7 H 4.914140 0.000000 8 H 3.373441 2.410554 0.000000 9 H 2.074706 5.217109 3.015057 0.000000 10 H 1.074423 4.792940 3.769325 3.042899 0.000000 11 H 1.073453 5.550660 3.896147 2.420235 1.825040 12 H 5.073903 1.824851 3.040234 5.230389 4.860233 13 H 4.034778 4.160510 2.474219 2.723078 4.560175 14 H 4.457042 3.718700 3.065606 3.859514 4.582502 15 H 2.618597 4.212335 3.372475 3.073452 2.421563 16 H 3.188503 5.338921 3.893253 2.547690 3.488689 11 12 13 14 15 11 H 0.000000 12 H 5.958549 0.000000 13 H 4.765013 3.624777 0.000000 14 H 5.410494 2.478634 1.752249 0.000000 15 H 3.690245 3.416835 3.047842 2.449507 0.000000 16 H 4.096666 4.477152 2.451623 2.485268 1.755483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1348057 2.1282428 1.7798489 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0845182316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000081 -0.000001 0.000101 Rot= 1.000000 -0.000039 0.000099 0.000014 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=4722917. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691490459 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=4698861. 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= 4.16D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-04 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201563 -0.000665860 0.000926680 2 6 0.000417249 0.000675348 -0.000012409 3 6 -0.000533339 0.000495424 -0.000186471 4 6 0.000325396 0.000329885 0.000143442 5 6 0.000251186 -0.000686505 -0.000707967 6 6 -0.000621267 -0.000162828 -0.000222286 7 1 0.000094117 -0.000053409 0.000088862 8 1 0.000167565 0.000131699 -0.000042355 9 1 0.000131716 -0.000142611 -0.000135564 10 1 -0.000165085 0.000069227 0.000056818 11 1 -0.000044707 -0.000087954 -0.000058546 12 1 -0.000116207 -0.000138839 0.000114921 13 1 -0.000065717 0.000121399 -0.000066822 14 1 -0.000126042 -0.000006693 -0.000005720 15 1 -0.000018723 0.000080850 0.000046193 16 1 0.000102295 0.000040868 0.000061224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926680 RMS 0.000307958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.024612500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.66005 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358476 0.852651 2.296052 2 6 0 -0.377493 0.278646 1.368603 3 6 0 -0.088863 -1.069871 0.755211 4 6 0 0.503499 -0.921825 -0.673511 5 6 0 -0.396671 -0.126400 -1.587338 6 6 0 -0.054700 1.002307 -2.171876 7 1 0 0.125045 1.827927 2.678985 8 1 0 -1.231039 0.797744 0.972226 9 1 0 -1.379941 -0.536504 -1.747728 10 1 0 0.916556 1.439576 -2.031036 11 1 0 -0.729130 1.536115 -2.814140 12 1 0 1.225343 0.372506 2.712741 13 1 0 -1.003633 -1.653101 0.700680 14 1 0 0.614308 -1.617622 1.372667 15 1 0 1.470016 -0.437297 -0.601146 16 1 0 0.656319 -1.914000 -1.090149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.504075 1.509322 0.000000 4 C 3.462383 2.527351 1.553723 0.000000 5 C 4.075476 2.983624 2.544094 1.509333 0.000000 6 C 4.489487 3.628067 3.586492 2.501793 1.316286 7 H 1.073448 2.090435 3.484809 4.352424 4.721556 8 H 2.069321 1.074764 2.199919 2.945163 2.846327 9 H 4.615626 3.373558 2.866369 2.202217 1.077372 10 H 4.402230 3.818360 3.882186 2.754943 2.091344 11 H 5.269162 4.381805 4.465576 3.484700 2.092732 12 H 1.075002 2.093944 2.763967 3.696357 4.622826 13 H 3.267927 2.137713 1.086248 2.166705 2.816779 14 H 2.649592 2.139981 1.084312 2.164083 3.465177 15 H 3.360542 2.793882 2.161009 1.083587 2.133952 16 H 4.382856 3.452815 2.161760 1.086901 2.133424 6 7 8 9 10 6 C 0.000000 7 H 4.923902 0.000000 8 H 3.363182 2.411072 0.000000 9 H 2.074633 5.239400 3.033239 0.000000 10 H 1.074420 4.791827 3.747492 3.042870 0.000000 11 H 1.073456 5.566794 3.890202 2.420028 1.825062 12 H 5.088678 1.824841 3.040400 5.244959 4.872106 13 H 4.025325 4.159947 2.476305 2.717186 4.551270 14 H 4.458182 3.717210 3.065885 3.857812 4.585086 15 H 2.620002 4.207071 3.361030 3.073556 2.423542 16 H 3.190694 5.337663 3.894749 2.544850 3.492774 11 12 13 14 15 11 H 0.000000 12 H 5.976652 0.000000 13 H 4.753988 3.622128 0.000000 14 H 5.411121 2.475837 1.752301 0.000000 15 H 3.691603 3.420160 3.048257 2.453842 0.000000 16 H 4.098159 4.473687 2.455724 2.480941 1.755529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1602799 2.1219526 1.7765630 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0508520453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000085 -0.000006 0.000102 Rot= 1.000000 -0.000038 0.000099 0.000021 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=4722917. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691590598 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698861. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-04 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 4.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154189 -0.000636279 0.000905603 2 6 0.000423400 0.000650588 -0.000011975 3 6 -0.000471800 0.000480920 -0.000175598 4 6 0.000287524 0.000294882 0.000113000 5 6 0.000228559 -0.000636920 -0.000664189 6 6 -0.000582331 -0.000164161 -0.000223024 7 1 0.000085020 -0.000051833 0.000086899 8 1 0.000168325 0.000122617 -0.000039691 9 1 0.000123611 -0.000129591 -0.000124254 10 1 -0.000155349 0.000060334 0.000049158 11 1 -0.000040952 -0.000081796 -0.000054638 12 1 -0.000120949 -0.000128857 0.000110892 13 1 -0.000058247 0.000114818 -0.000059514 14 1 -0.000114471 -0.000002997 -0.000006640 15 1 -0.000016638 0.000071922 0.000037761 16 1 0.000090110 0.000036352 0.000056209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905603 RMS 0.000291588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.025887849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.79108 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359572 0.847903 2.303420 2 6 0 -0.374117 0.283471 1.368267 3 6 0 -0.092371 -1.065944 0.753801 4 6 0 0.505674 -0.919496 -0.672655 5 6 0 -0.394795 -0.131357 -1.592411 6 6 0 -0.059343 1.000979 -2.173717 7 1 0 0.132180 1.824187 2.687420 8 1 0 -1.219515 0.811384 0.966137 9 1 0 -1.373170 -0.550258 -1.759807 10 1 0 0.906853 1.447108 -2.026049 11 1 0 -0.734389 1.528987 -2.820119 12 1 0 1.218448 0.358389 2.725733 13 1 0 -1.010569 -1.643406 0.695238 14 1 0 0.605240 -1.618897 1.372941 15 1 0 1.469716 -0.430502 -0.597499 16 1 0 0.664598 -1.912206 -1.085692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315825 0.000000 3 C 2.503674 1.509262 0.000000 4 C 3.464400 2.527158 1.553667 0.000000 5 C 4.087238 2.989669 2.543545 1.509291 0.000000 6 C 4.499297 3.627609 3.583800 2.502130 1.316294 7 H 1.073449 2.090528 3.484561 4.354010 4.734850 8 H 2.069584 1.074755 2.199977 2.942425 2.848699 9 H 4.633256 3.387928 2.867856 2.201883 1.077366 10 H 4.404868 3.810029 3.878330 2.755619 2.091383 11 H 5.283112 4.384482 4.463043 3.484886 2.092687 12 H 1.075007 2.093941 2.763239 3.700010 4.635598 13 H 3.266521 2.137965 1.086268 2.166603 2.810481 14 H 2.647875 2.139665 1.084321 2.164148 3.464989 15 H 3.358879 2.788138 2.160998 1.083577 2.134417 16 H 4.381475 3.452802 2.161688 1.086889 2.133189 6 7 8 9 10 6 C 0.000000 7 H 4.934066 0.000000 8 H 3.352704 2.411570 0.000000 9 H 2.074560 5.261359 3.050975 0.000000 10 H 1.074417 4.791565 3.725421 3.042838 0.000000 11 H 1.073459 5.583106 3.884074 2.419827 1.825083 12 H 5.103947 1.824831 3.040567 5.259486 4.884858 13 H 4.016031 4.159191 2.478515 2.711770 4.542377 14 H 4.459170 3.715705 3.066184 3.856190 4.587427 15 H 2.621378 4.202775 3.349507 3.073646 2.425487 16 H 3.192888 5.336710 3.895872 2.542012 3.496848 11 12 13 14 15 11 H 0.000000 12 H 5.995027 0.000000 13 H 4.743215 3.619200 0.000000 14 H 5.411611 2.473000 1.752347 0.000000 15 H 3.692928 3.424814 3.048625 2.458095 0.000000 16 H 4.099660 4.470941 2.459705 2.476778 1.755561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1865697 2.1155006 1.7730956 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0147991272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000090 -0.000010 0.000104 Rot= 1.000000 -0.000037 0.000098 0.000028 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=4722917. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691684869 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698861. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-04 9.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 4.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 2.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109729 -0.000607441 0.000881553 2 6 0.000428106 0.000625279 -0.000011243 3 6 -0.000414241 0.000464677 -0.000164923 4 6 0.000253272 0.000262898 0.000085524 5 6 0.000205900 -0.000588157 -0.000619698 6 6 -0.000544388 -0.000165070 -0.000224365 7 1 0.000076433 -0.000050139 0.000084656 8 1 0.000169003 0.000113504 -0.000036760 9 1 0.000114901 -0.000117230 -0.000113049 10 1 -0.000145105 0.000052092 0.000041600 11 1 -0.000037619 -0.000075897 -0.000050942 12 1 -0.000125473 -0.000118966 0.000106327 13 1 -0.000051321 0.000108369 -0.000052790 14 1 -0.000103614 0.000000147 -0.000007359 15 1 -0.000014566 0.000063747 0.000030193 16 1 0.000078983 0.000032187 0.000051276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881553 RMS 0.000275820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.027311168 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 6.92212 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360380 0.843118 2.311058 2 6 0 -0.370505 0.288365 1.367897 3 6 0 -0.095624 -1.061925 0.752395 4 6 0 0.507717 -0.917286 -0.671970 5 6 0 -0.393004 -0.136215 -1.597428 6 6 0 -0.063949 0.999564 -2.175687 7 1 0 0.138926 1.820351 2.696119 8 1 0 -1.207415 0.825125 0.959786 9 1 0 -1.366535 -0.563572 -1.771499 10 1 0 0.897247 1.454206 -2.021522 11 1 0 -0.739557 1.521955 -2.826059 12 1 0 1.210902 0.344214 2.739259 13 1 0 -1.017172 -1.633675 0.690105 14 1 0 0.596577 -1.619914 1.373101 15 1 0 1.469430 -0.424126 -0.594379 16 1 0 0.672307 -1.910563 -1.081371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315863 0.000000 3 C 2.503309 1.509201 0.000000 4 C 3.466870 2.527039 1.553627 0.000000 5 C 4.099139 2.995652 2.543038 1.509253 0.000000 6 C 4.509480 3.627227 3.581118 2.502456 1.316303 7 H 1.073451 2.090615 3.484335 4.355994 4.748225 8 H 2.069840 1.074748 2.200010 2.939438 2.850751 9 H 4.650622 3.402012 2.869428 2.201568 1.077358 10 H 4.408277 3.801913 3.874446 2.756266 2.091421 11 H 5.297230 4.387165 4.460541 3.485067 2.092644 12 H 1.075011 2.093943 2.762583 3.704367 4.648675 13 H 3.264910 2.138181 1.086290 2.166505 2.804422 14 H 2.646144 2.139347 1.084329 2.164231 3.464776 15 H 3.358193 2.782721 2.161014 1.083568 2.134868 16 H 4.380483 3.452776 2.161621 1.086876 2.132959 6 7 8 9 10 6 C 0.000000 7 H 4.944628 0.000000 8 H 3.342025 2.412045 0.000000 9 H 2.074486 5.282908 3.068178 0.000000 10 H 1.074414 4.792207 3.703180 3.042803 0.000000 11 H 1.073462 5.599573 3.877768 2.419632 1.825102 12 H 5.119709 1.824821 3.040732 5.273917 4.898520 13 H 4.006912 4.158238 2.480849 2.706782 4.533534 14 H 4.460029 3.714194 3.066501 3.854631 4.589562 15 H 2.622724 4.199439 3.337896 3.073721 2.427399 16 H 3.195065 5.336070 3.896622 2.539201 3.500879 11 12 13 14 15 11 H 0.000000 12 H 6.013661 0.000000 13 H 4.732703 3.615990 0.000000 14 H 5.411981 2.470138 1.752386 0.000000 15 H 3.694219 3.430790 3.048950 2.462267 0.000000 16 H 4.101156 4.468928 2.463561 2.472781 1.755581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2136831 2.1088941 1.7694525 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9765005628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000095 -0.000015 0.000104 Rot= 1.000000 -0.000036 0.000098 0.000036 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691773523 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698912. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 4.19D-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= 1.00D-03 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 4.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 2.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068410 -0.000579412 0.000854696 2 6 0.000431177 0.000599450 -0.000009919 3 6 -0.000360716 0.000446958 -0.000154467 4 6 0.000222433 0.000233995 0.000061021 5 6 0.000183425 -0.000540498 -0.000574971 6 6 -0.000507456 -0.000165526 -0.000226308 7 1 0.000068375 -0.000048359 0.000082180 8 1 0.000169510 0.000104368 -0.000033508 9 1 0.000105711 -0.000105592 -0.000102060 10 1 -0.000134461 0.000044539 0.000034215 11 1 -0.000034665 -0.000070290 -0.000047484 12 1 -0.000129686 -0.000109177 0.000101207 13 1 -0.000044916 0.000102064 -0.000046632 14 1 -0.000093470 0.000002781 -0.000007903 15 1 -0.000012557 0.000056312 0.000023462 16 1 0.000068885 0.000028388 0.000046471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854696 RMS 0.000260661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.028922330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.05315 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360888 0.838299 2.318955 2 6 0 -0.366653 0.293318 1.367496 3 6 0 -0.098617 -1.057825 0.750999 4 6 0 0.509631 -0.915190 -0.671453 5 6 0 -0.391313 -0.140955 -1.602369 6 6 0 -0.068509 0.998057 -2.177803 7 1 0 0.145269 1.816424 2.705066 8 1 0 -1.194726 0.838947 0.953181 9 1 0 -1.360091 -0.576403 -1.782738 10 1 0 0.887785 1.460842 -2.017518 11 1 0 -0.744639 1.515022 -2.831961 12 1 0 1.202686 0.329994 2.753302 13 1 0 -1.023439 -1.623919 0.685279 14 1 0 0.588327 -1.620690 1.373152 15 1 0 1.469169 -0.418158 -0.591777 16 1 0 0.679455 -1.909066 -1.077205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315900 0.000000 3 C 2.502981 1.509138 0.000000 4 C 3.469782 2.526989 1.553602 0.000000 5 C 4.111146 3.001549 2.542569 1.509219 0.000000 6 C 4.520038 3.626940 3.578469 2.502769 1.316311 7 H 1.073453 2.090695 3.484130 4.358365 4.761643 8 H 2.070090 1.074744 2.200017 2.936199 2.852457 9 H 4.667658 3.415744 2.871046 2.201270 1.077348 10 H 4.412502 3.794080 3.870575 2.756886 2.091457 11 H 5.311505 4.389860 4.458081 3.485243 2.092605 12 H 1.075014 2.093950 2.762001 3.709414 4.662026 13 H 3.263093 2.138361 1.086314 2.166408 2.798589 14 H 2.644409 2.139029 1.084336 2.164332 3.464540 15 H 3.358472 2.777623 2.161058 1.083560 2.135305 16 H 4.379886 3.452738 2.161559 1.086860 2.132735 6 7 8 9 10 6 C 0.000000 7 H 4.955586 0.000000 8 H 3.331177 2.412498 0.000000 9 H 2.074412 5.303971 3.084771 0.000000 10 H 1.074412 4.793805 3.680850 3.042767 0.000000 11 H 1.073464 5.616177 3.871299 2.419443 1.825120 12 H 5.135956 1.824810 3.040897 5.288198 4.913115 13 H 3.997987 4.157088 2.483309 2.702172 4.524781 14 H 4.460780 3.712687 3.066834 3.853117 4.591531 15 H 2.624042 4.197051 3.326190 3.073782 2.429276 16 H 3.197207 5.335747 3.896998 2.536438 3.504835 11 12 13 14 15 11 H 0.000000 12 H 6.032539 0.000000 13 H 4.722464 3.612497 0.000000 14 H 5.412251 2.467270 1.752419 0.000000 15 H 3.695477 3.438066 3.049234 2.466356 0.000000 16 H 4.102632 4.467655 2.467288 2.468950 1.755589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2416249 2.1021394 1.7656404 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9360863276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000099 -0.000019 0.000104 Rot= 1.000000 -0.000035 0.000097 0.000044 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691856810 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698912. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-10 2.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.70D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030423 -0.000552214 0.000825223 2 6 0.000432446 0.000573135 -0.000007760 3 6 -0.000311233 0.000428016 -0.000144239 4 6 0.000194773 0.000208166 0.000039446 5 6 0.000161340 -0.000494201 -0.000530472 6 6 -0.000471547 -0.000165497 -0.000228799 7 1 0.000060854 -0.000046520 0.000079512 8 1 0.000169749 0.000095222 -0.000029901 9 1 0.000096182 -0.000094718 -0.000091391 10 1 -0.000123545 0.000037695 0.000027071 11 1 -0.000032041 -0.000064998 -0.000044280 12 1 -0.000133491 -0.000099506 0.000095530 13 1 -0.000039010 0.000095914 -0.000041017 14 1 -0.000084027 0.000004946 -0.000008295 15 1 -0.000010653 0.000049596 0.000017533 16 1 0.000059778 0.000024963 0.000041839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825223 RMS 0.000246106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.030765986 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.18418 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361088 0.833448 2.327099 2 6 0 -0.362559 0.298317 1.367068 3 6 0 -0.101344 -1.053655 0.749614 4 6 0 0.511421 -0.913198 -0.671100 5 6 0 -0.389737 -0.145561 -1.607212 6 6 0 -0.073012 0.996457 -2.180081 7 1 0 0.151195 1.812412 2.714245 8 1 0 -1.181444 0.852829 0.946339 9 1 0 -1.353887 -0.588711 -1.793458 10 1 0 0.878516 1.466989 -2.014098 11 1 0 -0.749641 1.508190 -2.837829 12 1 0 1.193789 0.315743 2.767837 13 1 0 -1.029371 -1.614155 0.680757 14 1 0 0.580498 -1.621243 1.373099 15 1 0 1.468938 -0.412581 -0.589684 16 1 0 0.686057 -1.907702 -1.073210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315937 0.000000 3 C 2.502691 1.509076 0.000000 4 C 3.473121 2.527001 1.553588 0.000000 5 C 4.123226 3.007342 2.542131 1.509191 0.000000 6 C 4.530970 3.626776 3.575874 2.503072 1.316320 7 H 1.073456 2.090769 3.483947 4.361109 4.775066 8 H 2.070333 1.074741 2.199999 2.932704 2.853805 9 H 4.684299 3.429062 2.872673 2.200989 1.077337 10 H 4.417589 3.786600 3.866765 2.757480 2.091492 11 H 5.325925 4.392583 4.455680 3.485415 2.092569 12 H 1.075016 2.093962 2.761493 3.715133 4.675618 13 H 3.261070 2.138506 1.086341 2.166309 2.792973 14 H 2.642681 2.138715 1.084343 2.164451 3.464281 15 H 3.359693 2.772838 2.161129 1.083552 2.135728 16 H 4.379682 3.452690 2.161500 1.086843 2.132518 6 7 8 9 10 6 C 0.000000 7 H 4.966939 0.000000 8 H 3.320204 2.412928 0.000000 9 H 2.074338 5.324476 3.100687 0.000000 10 H 1.074409 4.796409 3.658526 3.042730 0.000000 11 H 1.073466 5.632902 3.864697 2.419260 1.825137 12 H 5.152674 1.824799 3.041060 5.302273 4.928657 13 H 3.989275 4.155739 2.485894 2.697885 4.516162 14 H 4.461448 3.711193 3.067180 3.851630 4.593375 15 H 2.625331 4.195591 3.314386 3.073831 2.431119 16 H 3.199296 5.335742 3.897008 2.533746 3.508683 11 12 13 14 15 11 H 0.000000 12 H 6.051640 0.000000 13 H 4.712508 3.608719 0.000000 14 H 5.412443 2.464413 1.752446 0.000000 15 H 3.696703 3.446608 3.049483 2.470365 0.000000 16 H 4.104075 4.467118 2.470883 2.465285 1.755588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2703968 2.0952420 1.7616660 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8936693039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000104 -0.000023 0.000104 Rot= 1.000000 -0.000033 0.000096 0.000052 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=4722930. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691934973 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698874. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 8.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004082 -0.000525833 0.000793344 2 6 0.000431773 0.000546375 -0.000004595 3 6 -0.000265761 0.000408092 -0.000134247 4 6 0.000170041 0.000185343 0.000020712 5 6 0.000139843 -0.000449492 -0.000486632 6 6 -0.000436673 -0.000164952 -0.000231729 7 1 0.000053870 -0.000044642 0.000076688 8 1 0.000169615 0.000086093 -0.000025927 9 1 0.000086467 -0.000084626 -0.000081131 10 1 -0.000112494 0.000031556 0.000020231 11 1 -0.000029694 -0.000060035 -0.000041336 12 1 -0.000136781 -0.000089971 0.000089317 13 1 -0.000033581 0.000089924 -0.000035916 14 1 -0.000075267 0.000006685 -0.000008558 15 1 -0.000008889 0.000043571 0.000012366 16 1 0.000051612 0.000021911 0.000037414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793344 RMS 0.000232138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.032887518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.31521 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360976 0.828569 2.335474 2 6 0 -0.358224 0.303347 1.366620 3 6 0 -0.103801 -1.049427 0.748244 4 6 0 0.513092 -0.911303 -0.670907 5 6 0 -0.388289 -0.150017 -1.611939 6 6 0 -0.077445 0.994760 -2.182538 7 1 0 0.156697 1.808318 2.723642 8 1 0 -1.167571 0.866741 0.939287 9 1 0 -1.347976 -0.600461 -1.803599 10 1 0 0.869487 1.472626 -2.011321 11 1 0 -0.754565 1.501461 -2.843670 12 1 0 1.184206 0.301477 2.782829 13 1 0 -1.034964 -1.604397 0.676533 14 1 0 0.573096 -1.621589 1.372946 15 1 0 1.468744 -0.407378 -0.588083 16 1 0 0.692128 -1.906460 -1.069402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315973 0.000000 3 C 2.502437 1.509012 0.000000 4 C 3.476869 2.527069 1.553584 0.000000 5 C 4.135347 3.013014 2.541718 1.509167 0.000000 6 C 4.542275 3.626763 3.573357 2.503366 1.316330 7 H 1.073458 2.090835 3.483787 4.364209 4.788460 8 H 2.070568 1.074742 2.199956 2.928958 2.854791 9 H 4.700486 3.441913 2.874272 2.200724 1.077326 10 H 4.423575 3.779546 3.863061 2.758051 2.091526 11 H 5.340482 4.395350 4.453355 3.485583 2.092535 12 H 1.075017 2.093978 2.761058 3.721494 4.689411 13 H 3.258843 2.138617 1.086369 2.166207 2.787563 14 H 2.640971 2.138405 1.084349 2.164589 3.464004 15 H 3.361829 2.768357 2.161225 1.083545 2.136138 16 H 4.379866 3.452635 2.161445 1.086826 2.132307 6 7 8 9 10 6 C 0.000000 7 H 4.978685 0.000000 8 H 3.309163 2.413333 0.000000 9 H 2.074264 5.344358 3.115871 0.000000 10 H 1.074408 4.800066 3.636316 3.042693 0.000000 11 H 1.073468 5.649737 3.858006 2.419082 1.825153 12 H 5.169843 1.824788 3.041222 5.316085 4.945151 13 H 3.980797 4.154195 2.488604 2.693867 4.507722 14 H 4.462058 3.709721 3.067535 3.850151 4.595137 15 H 2.626591 4.195032 3.302483 3.073869 2.432926 16 H 3.201311 5.336052 3.896660 2.531146 3.512391 11 12 13 14 15 11 H 0.000000 12 H 6.070939 0.000000 13 H 4.702851 3.604657 0.000000 14 H 5.412577 2.461586 1.752468 0.000000 15 H 3.697897 3.456369 3.049698 2.474294 0.000000 16 H 4.105468 4.467305 2.474344 2.461785 1.755576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2999969 2.0882064 1.7575369 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8493414291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000108 -0.000027 0.000103 Rot= 1.000000 -0.000032 0.000095 0.000061 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=4722915. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692008249 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034994 -0.000500221 0.000759277 2 6 0.000429042 0.000519221 -0.000000331 3 6 -0.000224233 0.000387407 -0.000124494 4 6 0.000147982 0.000165396 0.000004698 5 6 0.000119116 -0.000406559 -0.000443837 6 6 -0.000402846 -0.000163864 -0.000234936 7 1 0.000047417 -0.000042743 0.000073738 8 1 0.000169008 0.000077016 -0.000021600 9 1 0.000076725 -0.000075315 -0.000071353 10 1 -0.000101455 0.000026101 0.000013751 11 1 -0.000027575 -0.000055403 -0.000038647 12 1 -0.000139455 -0.000080598 0.000082607 13 1 -0.000028607 0.000084098 -0.000031296 14 1 -0.000067166 0.000008041 -0.000008711 15 1 -0.000007291 0.000038201 0.000007911 16 1 0.000044331 0.000019223 0.000033223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759277 RMS 0.000218731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.035328360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.44624 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360548 0.823665 2.344063 2 6 0 -0.353652 0.308394 1.366162 3 6 0 -0.105986 -1.045155 0.746893 4 6 0 0.514649 -0.909492 -0.670867 5 6 0 -0.386983 -0.154309 -1.616531 6 6 0 -0.081796 0.992963 -2.185193 7 1 0 0.161767 1.804147 2.733241 8 1 0 -1.153120 0.880654 0.932059 9 1 0 -1.342404 -0.611621 -1.813107 10 1 0 0.860748 1.477733 -2.009244 11 1 0 -0.759413 1.494833 -2.849496 12 1 0 1.173940 0.287213 2.798236 13 1 0 -1.040217 -1.594662 0.672602 14 1 0 0.566124 -1.621748 1.372697 15 1 0 1.468589 -0.402524 -0.586957 16 1 0 0.697686 -1.905322 -1.065794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316008 0.000000 3 C 2.502218 1.508949 0.000000 4 C 3.481003 2.527188 1.553588 0.000000 5 C 4.147474 3.018553 2.541326 1.509147 0.000000 6 C 4.553953 3.626935 3.570943 2.503650 1.316339 7 H 1.073461 2.090895 3.483647 4.367644 4.801791 8 H 2.070795 1.074744 2.199890 2.924970 2.855421 9 H 4.716159 3.454245 2.875809 2.200475 1.077314 10 H 4.430495 3.772994 3.859511 2.758601 2.091558 11 H 5.355169 4.398187 4.451125 3.485748 2.092504 12 H 1.075017 2.093997 2.760694 3.728464 4.703360 13 H 3.256413 2.138695 1.086400 2.166097 2.782348 14 H 2.639291 2.138102 1.084354 2.164743 3.463709 15 H 3.364844 2.764171 2.161346 1.083539 2.136535 16 H 4.380429 3.452573 2.161391 1.086807 2.132104 6 7 8 9 10 6 C 0.000000 7 H 4.990825 0.000000 8 H 3.298122 2.413716 0.000000 9 H 2.074191 5.363558 3.130280 0.000000 10 H 1.074406 4.804819 3.614337 3.042655 0.000000 11 H 1.073469 5.666675 3.851283 2.418910 1.825168 12 H 5.187439 1.824776 3.041381 5.329576 4.962590 13 H 3.972576 4.152457 2.491436 2.690062 4.499508 14 H 4.462634 3.708280 3.067895 3.848661 4.596859 15 H 2.627819 4.195342 3.290488 3.073898 2.434694 16 H 3.203233 5.336670 3.895968 2.528657 3.515928 11 12 13 14 15 11 H 0.000000 12 H 6.090409 0.000000 13 H 4.693506 3.600315 0.000000 14 H 5.412674 2.458808 1.752484 0.000000 15 H 3.699058 3.467289 3.049884 2.478144 0.000000 16 H 4.106797 4.468195 2.477668 2.458448 1.755557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3304201 2.0810359 1.7532603 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8031723124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000113 -0.000031 0.000101 Rot= 1.000000 -0.000030 0.000094 0.000069 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=4722915. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692076861 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 4.14D-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= 1.04D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-06 5.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 1.69D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062245 -0.000475309 0.000723246 2 6 0.000424170 0.000491732 0.000005042 3 6 -0.000186554 0.000366157 -0.000114982 4 6 0.000128346 0.000148147 -0.000008743 5 6 0.000099330 -0.000365549 -0.000402419 6 6 -0.000370088 -0.000162212 -0.000238210 7 1 0.000041482 -0.000040836 0.000070684 8 1 0.000167830 0.000068035 -0.000016956 9 1 0.000067114 -0.000066761 -0.000062114 10 1 -0.000090574 0.000021293 0.000007681 11 1 -0.000025634 -0.000051096 -0.000036201 12 1 -0.000141413 -0.000071418 0.000075457 13 1 -0.000024066 0.000078436 -0.000027123 14 1 -0.000059698 0.000009054 -0.000008772 15 1 -0.000005878 0.000033444 0.000004120 16 1 0.000037877 0.000016884 0.000029289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723246 RMS 0.000205851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 11 Maximum DWI gradient std dev = 0.038121834 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.57727 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359804 0.818738 2.352848 2 6 0 -0.348851 0.313441 1.365707 3 6 0 -0.107900 -1.040850 0.745565 4 6 0 0.516097 -0.907752 -0.670972 5 6 0 -0.385832 -0.158421 -1.620974 6 6 0 -0.086053 0.991064 -2.188063 7 1 0 0.166401 1.799901 2.743028 8 1 0 -1.138110 0.894533 0.924698 9 1 0 -1.337218 -0.622165 -1.821934 10 1 0 0.852343 1.482295 -2.007919 11 1 0 -0.764185 1.488302 -2.855319 12 1 0 1.163003 0.272973 2.814009 13 1 0 -1.045132 -1.584966 0.668958 14 1 0 0.559585 -1.621738 1.372356 15 1 0 1.468474 -0.397994 -0.586287 16 1 0 0.702754 -1.904273 -1.062396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316041 0.000000 3 C 2.502034 1.508887 0.000000 4 C 3.485496 2.527352 1.553596 0.000000 5 C 4.159577 3.023952 2.540951 1.509131 0.000000 6 C 4.566000 3.627329 3.568658 2.503928 1.316348 7 H 1.073464 2.090947 3.483528 4.371392 4.815029 8 H 2.071015 1.074750 2.199803 2.920752 2.855711 9 H 4.731267 3.466018 2.877251 2.200239 1.077302 10 H 4.438377 3.767020 3.856164 2.759133 2.091591 11 H 5.369978 4.401120 4.449009 3.485910 2.092475 12 H 1.075015 2.094020 2.760396 3.735999 4.717422 13 H 3.253786 2.138741 1.086432 2.165979 2.777318 14 H 2.637651 2.137807 1.084359 2.164914 3.463399 15 H 3.368694 2.760270 2.161491 1.083535 2.136919 16 H 4.381358 3.452508 2.161338 1.086788 2.131907 6 7 8 9 10 6 C 0.000000 7 H 5.003360 0.000000 8 H 3.287160 2.414076 0.000000 9 H 2.074119 5.382021 3.143884 0.000000 10 H 1.074406 4.810705 3.592715 3.042617 0.000000 11 H 1.073470 5.683711 3.844594 2.418743 1.825181 12 H 5.205432 1.824763 3.041538 5.342691 4.980959 13 H 3.964635 4.150530 2.494387 2.686418 4.491567 14 H 4.463202 3.706879 3.068255 3.847142 4.598585 15 H 2.629016 4.196483 3.278411 3.073920 2.436420 16 H 3.205046 5.337587 3.894951 2.526299 3.519266 11 12 13 14 15 11 H 0.000000 12 H 6.110021 0.000000 13 H 4.684488 3.595698 0.000000 14 H 5.412758 2.456097 1.752495 0.000000 15 H 3.700186 3.479299 3.050042 2.481917 0.000000 16 H 4.108046 4.469759 2.480857 2.455268 1.755530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3616578 2.0737331 1.7488442 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7552097492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000117 -0.000035 0.000099 Rot= 1.000000 -0.000028 0.000093 0.000078 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=4722885. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692141015 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 8.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-06 4.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085805 -0.000451009 0.000685471 2 6 0.000417103 0.000463980 0.000011457 3 6 -0.000152607 0.000344515 -0.000105715 4 6 0.000110894 0.000133374 -0.000019776 5 6 0.000080641 -0.000326568 -0.000362649 6 6 -0.000338424 -0.000159980 -0.000241297 7 1 0.000036048 -0.000038927 0.000067541 8 1 0.000166000 0.000059202 -0.000012053 9 1 0.000057783 -0.000058928 -0.000053453 10 1 -0.000079994 0.000017080 0.000002060 11 1 -0.000023830 -0.000047102 -0.000033973 12 1 -0.000142571 -0.000062465 0.000067940 13 1 -0.000019937 0.000072938 -0.000023364 14 1 -0.000052833 0.000009765 -0.000008754 15 1 -0.000004658 0.000029255 0.000000939 16 1 0.000032188 0.000014871 0.000025625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685471 RMS 0.000193457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.041292173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.70830 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358747 0.813792 2.361809 2 6 0 -0.343831 0.318472 1.365269 3 6 0 -0.109542 -1.036524 0.744264 4 6 0 0.517439 -0.906071 -0.671214 5 6 0 -0.384844 -0.162341 -1.625254 6 6 0 -0.090204 0.989062 -2.191167 7 1 0 0.170598 1.795582 2.752988 8 1 0 -1.122567 0.908346 0.917250 9 1 0 -1.332458 -0.632070 -1.830038 10 1 0 0.844316 1.486302 -2.007392 11 1 0 -0.768881 1.481863 -2.861155 12 1 0 1.151415 0.258777 2.830092 13 1 0 -1.049708 -1.575327 0.665594 14 1 0 0.553480 -1.621577 1.371925 15 1 0 1.468397 -0.393759 -0.586049 16 1 0 0.707355 -1.903293 -1.059215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316073 0.000000 3 C 2.501883 1.508825 0.000000 4 C 3.490320 2.527559 1.553608 0.000000 5 C 4.171623 3.029207 2.540591 1.509119 0.000000 6 C 4.578412 3.627982 3.566528 2.504199 1.316358 7 H 1.073467 2.090994 3.483429 4.375429 4.828145 8 H 2.071227 1.074757 2.199696 2.916324 2.855685 9 H 4.745764 3.477198 2.878565 2.200015 1.077290 10 H 4.447242 3.761697 3.853064 2.759650 2.091623 11 H 5.384906 4.404180 4.447026 3.486070 2.092448 12 H 1.075013 2.094046 2.760162 3.744053 4.731547 13 H 3.250967 2.138758 1.086467 2.165850 2.772465 14 H 2.636061 2.137522 1.084363 2.165101 3.463077 15 H 3.373332 2.756644 2.161660 1.083531 2.137289 16 H 4.382635 3.452442 2.161284 1.086769 2.131716 6 7 8 9 10 6 C 0.000000 7 H 5.016289 0.000000 8 H 3.276362 2.414415 0.000000 9 H 2.074048 5.399704 3.156664 0.000000 10 H 1.074406 4.817755 3.571581 3.042580 0.000000 11 H 1.073471 5.700845 3.838015 2.418580 1.825194 12 H 5.223788 1.824751 3.041693 5.355375 5.000237 13 H 3.956996 4.148420 2.497453 2.682883 4.483944 14 H 4.463786 3.705524 3.068611 3.845575 4.600356 15 H 2.630177 4.198412 3.266265 3.073937 2.438098 16 H 3.206732 5.338790 3.893629 2.524086 3.522379 11 12 13 14 15 11 H 0.000000 12 H 6.129743 0.000000 13 H 4.675813 3.590812 0.000000 14 H 5.412849 2.453469 1.752499 0.000000 15 H 3.701280 3.492320 3.050176 2.485613 0.000000 16 H 4.109202 4.471962 2.483908 2.452240 1.755496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3936977 2.0663002 1.7442963 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7054831874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000120 -0.000039 0.000096 Rot= 1.000000 -0.000026 0.000091 0.000087 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=4722885. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692200903 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-06 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 2.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 1.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105684 -0.000427220 0.000646165 2 6 0.000407816 0.000436043 0.000018773 3 6 -0.000122254 0.000322632 -0.000096699 4 6 0.000095405 0.000120822 -0.000028577 5 6 0.000063185 -0.000289683 -0.000324740 6 6 -0.000307885 -0.000157158 -0.000243911 7 1 0.000031096 -0.000037022 0.000064317 8 1 0.000163451 0.000050571 -0.000006963 9 1 0.000048872 -0.000051766 -0.000045395 10 1 -0.000069844 0.000013402 -0.000003075 11 1 -0.000022125 -0.000043399 -0.000031936 12 1 -0.000142859 -0.000053776 0.000060140 13 1 -0.000016199 0.000067600 -0.000019985 14 1 -0.000046542 0.000010212 -0.000008671 15 1 -0.000003632 0.000025585 -0.000001681 16 1 0.000027199 0.000013158 0.000022238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646165 RMS 0.000181500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.044852670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.83933 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357384 0.808831 2.370924 2 6 0 -0.338602 0.323470 1.364864 3 6 0 -0.110916 -1.032189 0.742995 4 6 0 0.518679 -0.904432 -0.671583 5 6 0 -0.384029 -0.166057 -1.629359 6 6 0 -0.094235 0.986954 -2.194521 7 1 0 0.174359 1.791191 2.763108 8 1 0 -1.106527 0.922055 0.909769 9 1 0 -1.328159 -0.641319 -1.837384 10 1 0 0.836705 1.489746 -2.007705 11 1 0 -0.773497 1.475510 -2.867021 12 1 0 1.139202 0.244646 2.846424 13 1 0 -1.053948 -1.565763 0.662503 14 1 0 0.547808 -1.621283 1.371407 15 1 0 1.468358 -0.389789 -0.586220 16 1 0 0.711515 -1.902363 -1.056258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316104 0.000000 3 C 2.501761 1.508765 0.000000 4 C 3.495445 2.527804 1.553622 0.000000 5 C 4.183583 3.034316 2.540244 1.509111 0.000000 6 C 4.591184 3.628932 3.564577 2.504465 1.316367 7 H 1.073470 2.091034 3.483348 4.379731 4.841114 8 H 2.071432 1.074767 2.199573 2.911705 2.855375 9 H 4.759606 3.487755 2.879725 2.199803 1.077278 10 H 4.457105 3.757096 3.850258 2.760155 2.091656 11 H 5.399946 4.407401 4.445197 3.486229 2.092423 12 H 1.075009 2.094073 2.759985 3.752573 4.745688 13 H 3.247962 2.138745 1.086504 2.165710 2.767779 14 H 2.634530 2.137248 1.084366 2.165301 3.462744 15 H 3.378705 2.753284 2.161850 1.083529 2.137647 16 H 4.384239 3.452377 2.161227 1.086750 2.131530 6 7 8 9 10 6 C 0.000000 7 H 5.029614 0.000000 8 H 3.265817 2.414732 0.000000 9 H 2.073978 5.416567 3.168613 0.000000 10 H 1.074407 4.825995 3.551067 3.042545 0.000000 11 H 1.073471 5.718080 3.831627 2.418422 1.825206 12 H 5.242472 1.824737 3.041844 5.367576 5.020394 13 H 3.949683 4.146134 2.500629 2.679407 4.476686 14 H 4.464410 3.704224 3.068957 3.843946 4.602212 15 H 2.631302 4.201084 3.254067 3.073953 2.439726 16 H 3.208275 5.340265 3.892027 2.522035 3.525242 11 12 13 14 15 11 H 0.000000 12 H 6.149545 0.000000 13 H 4.667497 3.585666 0.000000 14 H 5.412970 2.450941 1.752498 0.000000 15 H 3.702338 3.506265 3.050287 2.489235 0.000000 16 H 4.110249 4.474761 2.486825 2.449359 1.755456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4265247 2.0587388 1.7396250 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6540070766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000123 -0.000042 0.000092 Rot= 1.000000 -0.000024 0.000089 0.000095 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=4722885. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692256694 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 8.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-10 2.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121929 -0.000403835 0.000605535 2 6 0.000396314 0.000408010 0.000026796 3 6 -0.000095342 0.000300630 -0.000087942 4 6 0.000081676 0.000110212 -0.000035329 5 6 0.000047080 -0.000254924 -0.000288851 6 6 -0.000278508 -0.000153740 -0.000245744 7 1 0.000026605 -0.000035120 0.000061016 8 1 0.000160138 0.000042194 -0.000001771 9 1 0.000040500 -0.000045216 -0.000037954 10 1 -0.000060242 0.000010194 -0.000007696 11 1 -0.000020491 -0.000039963 -0.000030056 12 1 -0.000142228 -0.000045387 0.000052145 13 1 -0.000012832 0.000062418 -0.000016955 14 1 -0.000040794 0.000010432 -0.000008531 15 1 -0.000002796 0.000022382 -0.000003791 16 1 0.000022848 0.000011714 0.000019130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605535 RMS 0.000169930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.048812575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 7.97036 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355724 0.803856 2.380171 2 6 0 -0.333181 0.328418 1.364507 3 6 0 -0.112026 -1.027855 0.741761 4 6 0 0.519822 -0.902822 -0.672070 5 6 0 -0.383395 -0.169560 -1.633280 6 6 0 -0.098137 0.984739 -2.198141 7 1 0 0.177689 1.786731 2.773372 8 1 0 -1.090029 0.935626 0.902308 9 1 0 -1.324352 -0.649899 -1.843944 10 1 0 0.829544 1.492623 -2.008894 11 1 0 -0.778031 1.469235 -2.872936 12 1 0 1.126400 0.230600 2.862945 13 1 0 -1.057855 -1.556292 0.659677 14 1 0 0.542568 -1.620872 1.370805 15 1 0 1.468351 -0.386054 -0.586773 16 1 0 0.715260 -1.901462 -1.053526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316133 0.000000 3 C 2.501668 1.508708 0.000000 4 C 3.500837 2.528085 1.553636 0.000000 5 C 4.195429 3.039281 2.539908 1.509105 0.000000 6 C 4.604309 3.630216 3.562830 2.504726 1.316377 7 H 1.073473 2.091068 3.483285 4.384270 4.853913 8 H 2.071629 1.074779 2.199437 2.906919 2.854815 9 H 4.772757 3.497668 2.880704 2.199599 1.077267 10 H 4.467975 3.753284 3.847788 2.760649 2.091688 11 H 5.415097 4.410814 4.443541 3.486386 2.092399 12 H 1.075005 2.094101 2.759860 3.761504 4.759795 13 H 3.244781 2.138707 1.086543 2.165557 2.763254 14 H 2.633066 2.136985 1.084369 2.165514 3.462403 15 H 3.384758 2.750178 2.162060 1.083528 2.137992 16 H 4.386147 3.452314 2.161168 1.086732 2.131347 6 7 8 9 10 6 C 0.000000 7 H 5.043334 0.000000 8 H 3.255618 2.415031 0.000000 9 H 2.073910 5.432578 3.179732 0.000000 10 H 1.074408 4.835441 3.531304 3.042512 0.000000 11 H 1.073471 5.735417 3.825513 2.418268 1.825216 12 H 5.261446 1.824724 3.041993 5.379244 5.041393 13 H 3.942718 4.143679 2.503908 2.675946 4.469836 14 H 4.465097 3.702983 3.069290 3.842237 4.604191 15 H 2.632388 4.204447 3.241837 3.073969 2.441297 16 H 3.209660 5.341994 3.890169 2.520156 3.527832 11 12 13 14 15 11 H 0.000000 12 H 6.169393 0.000000 13 H 4.659557 3.580271 0.000000 14 H 5.413139 2.448528 1.752491 0.000000 15 H 3.703360 3.521043 3.050379 2.492782 0.000000 16 H 4.111176 4.478110 2.489607 2.446617 1.755411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4601211 2.0510507 1.7348387 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6007859739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000126 -0.000046 0.000088 Rot= 1.000000 -0.000022 0.000087 0.000103 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692308541 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698773. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 8.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 4.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-10 2.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 1.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134617 -0.000380744 0.000563775 2 6 0.000382628 0.000379975 0.000035285 3 6 -0.000071710 0.000278614 -0.000079455 4 6 0.000069520 0.000101250 -0.000040219 5 6 0.000032425 -0.000222295 -0.000255090 6 6 -0.000250328 -0.000149724 -0.000246474 7 1 0.000022553 -0.000033220 0.000057637 8 1 0.000156034 0.000034124 0.000003433 9 1 0.000032772 -0.000039218 -0.000031136 10 1 -0.000051287 0.000007390 -0.000011778 11 1 -0.000018903 -0.000036765 -0.000028296 12 1 -0.000140651 -0.000037330 0.000044047 13 1 -0.000009817 0.000057386 -0.000014244 14 1 -0.000035556 0.000010457 -0.000008341 15 1 -0.000002137 0.000019594 -0.000005441 16 1 0.000019072 0.000010505 0.000016297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563775 RMS 0.000158692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 12 Maximum DWI gradient std dev = 0.053190947 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.10138 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353776 0.798872 2.389530 2 6 0 -0.327583 0.333300 1.364215 3 6 0 -0.112877 -1.023534 0.740568 4 6 0 0.520872 -0.901224 -0.672664 5 6 0 -0.382947 -0.172839 -1.637007 6 6 0 -0.101898 0.982418 -2.202043 7 1 0 0.180594 1.782201 2.783769 8 1 0 -1.073121 0.949024 0.894921 9 1 0 -1.321062 -0.657799 -1.849695 10 1 0 0.822865 1.494931 -2.010989 11 1 0 -0.782479 1.463030 -2.878919 12 1 0 1.113048 0.216661 2.879590 13 1 0 -1.061431 -1.546930 0.657109 14 1 0 0.537755 -1.620360 1.370122 15 1 0 1.468372 -0.382520 -0.587682 16 1 0 0.718617 -1.900569 -1.051022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316160 0.000000 3 C 2.501601 1.508653 0.000000 4 C 3.506463 2.528400 1.553649 0.000000 5 C 4.207135 3.044106 2.539583 1.509103 0.000000 6 C 4.617777 3.631871 3.561309 2.504985 1.316386 7 H 1.073477 2.091097 3.483238 4.389019 4.866520 8 H 2.071819 1.074793 2.199291 2.901992 2.854046 9 H 4.785186 3.506922 2.881482 2.199405 1.077258 10 H 4.479856 3.750323 3.845692 2.761136 2.091722 11 H 5.430353 4.414454 4.442077 3.486543 2.092376 12 H 1.074999 2.094131 2.759782 3.770790 4.773821 13 H 3.241431 2.138644 1.086583 2.165391 2.758884 14 H 2.631677 2.136734 1.084372 2.165737 3.462057 15 H 3.391430 2.747318 2.162290 1.083528 2.138324 16 H 4.388335 3.452257 2.161103 1.086714 2.131167 6 7 8 9 10 6 C 0.000000 7 H 5.057447 0.000000 8 H 3.245856 2.415311 0.000000 9 H 2.073843 5.447712 3.190028 0.000000 10 H 1.074411 4.846106 3.512420 3.042481 0.000000 11 H 1.073471 5.752861 3.819757 2.418117 1.825226 12 H 5.280670 1.824709 3.042138 5.390336 5.063195 13 H 3.936122 4.141065 2.507285 2.672458 4.463434 14 H 4.465867 3.701808 3.069605 3.840436 4.606326 15 H 2.633432 4.208452 3.229599 3.073988 2.442807 16 H 3.210874 5.343958 3.888085 2.518462 3.530131 11 12 13 14 15 11 H 0.000000 12 H 6.189256 0.000000 13 H 4.652007 3.574638 0.000000 14 H 5.413378 2.446243 1.752477 0.000000 15 H 3.704342 3.536559 3.050452 2.496256 0.000000 16 H 4.111970 4.481959 2.492257 2.444006 1.755361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4944664 2.0432378 1.7299460 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5458192865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000129 -0.000049 0.000083 Rot= 1.000000 -0.000019 0.000085 0.000111 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692356574 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698739. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-06 4.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 1.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143856 -0.000357840 0.000521069 2 6 0.000366816 0.000352037 0.000043977 3 6 -0.000051185 0.000256669 -0.000071254 4 6 0.000058770 0.000093635 -0.000043431 5 6 0.000019301 -0.000191776 -0.000223526 6 6 -0.000223385 -0.000145106 -0.000245779 7 1 0.000018918 -0.000031317 0.000054176 8 1 0.000151137 0.000026404 0.000008559 9 1 0.000025768 -0.000033709 -0.000024937 10 1 -0.000043058 0.000004928 -0.000015298 11 1 -0.000017345 -0.000033776 -0.000026619 12 1 -0.000138121 -0.000029632 0.000035935 13 1 -0.000007135 0.000052500 -0.000011825 14 1 -0.000030798 0.000010318 -0.000008107 15 1 -0.000001639 0.000017169 -0.000006675 16 1 0.000015811 0.000009495 0.000013734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521069 RMS 0.000147732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 15 Maximum DWI gradient std dev = 0.057982401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.23241 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351554 0.793881 2.398976 2 6 0 -0.321826 0.338101 1.364004 3 6 0 -0.113477 -1.019236 0.739419 4 6 0 0.521833 -0.899624 -0.673355 5 6 0 -0.382687 -0.175887 -1.640536 6 6 0 -0.105509 0.979989 -2.206238 7 1 0 0.183082 1.777602 2.794283 8 1 0 -1.055852 0.962217 0.887664 9 1 0 -1.318309 -0.665014 -1.854622 10 1 0 0.816692 1.496671 -2.014013 11 1 0 -0.786837 1.456886 -2.884986 12 1 0 1.099191 0.202849 2.896297 13 1 0 -1.064682 -1.537696 0.654791 14 1 0 0.533367 -1.619763 1.369360 15 1 0 1.468415 -0.379156 -0.588920 16 1 0 0.721614 -1.899666 -1.048745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316185 0.000000 3 C 2.501555 1.508603 0.000000 4 C 3.512289 2.528746 1.553658 0.000000 5 C 4.218675 3.048794 2.539270 1.509102 0.000000 6 C 4.631581 3.633929 3.560036 2.505241 1.316395 7 H 1.073479 2.091122 3.483205 4.393951 4.878917 8 H 2.072003 1.074809 2.199138 2.896951 2.853108 9 H 4.796865 3.515504 2.882037 2.199217 1.077249 10 H 4.492743 3.748267 3.844006 2.761618 2.091757 11 H 5.445711 4.418352 4.440823 3.486699 2.092354 12 H 1.074993 2.094160 2.759743 3.780372 4.787720 13 H 3.237924 2.138558 1.086625 2.165211 2.754663 14 H 2.630369 2.136496 1.084373 2.165969 3.461706 15 H 3.398664 2.744692 2.162537 1.083529 2.138643 16 H 4.390777 3.452206 2.161033 1.086699 2.130988 6 7 8 9 10 6 C 0.000000 7 H 5.071950 0.000000 8 H 3.236618 2.415576 0.000000 9 H 2.073778 5.461947 3.199515 0.000000 10 H 1.074414 4.857992 3.494537 3.042452 0.000000 11 H 1.073470 5.770415 3.814440 2.417969 1.825235 12 H 5.300105 1.824695 3.042279 5.400808 5.085757 13 H 3.929916 4.138302 2.510752 2.668905 4.457518 14 H 4.466741 3.700702 3.069898 3.838530 4.608649 15 H 2.634432 4.213045 3.217376 3.074012 2.444250 16 H 3.211905 5.346137 3.885800 2.516960 3.532122 11 12 13 14 15 11 H 0.000000 12 H 6.209102 0.000000 13 H 4.644862 3.568780 0.000000 14 H 5.413702 2.444097 1.752456 0.000000 15 H 3.705285 3.552716 3.050510 2.499657 0.000000 16 H 4.112621 4.486256 2.494777 2.441520 1.755307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5295381 2.0353026 1.7249560 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4891055362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000130 -0.000053 0.000078 Rot= 1.000000 -0.000017 0.000082 0.000118 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692400904 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-06 4.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 1.78D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149776 -0.000335022 0.000477588 2 6 0.000348959 0.000324300 0.000052596 3 6 -0.000033595 0.000234864 -0.000063356 4 6 0.000049277 0.000087068 -0.000045145 5 6 0.000007768 -0.000163334 -0.000194197 6 6 -0.000197713 -0.000139886 -0.000243345 7 1 0.000015678 -0.000029405 0.000050630 8 1 0.000145463 0.000019075 0.000013520 9 1 0.000019551 -0.000028633 -0.000019353 10 1 -0.000035616 0.000002750 -0.000018236 11 1 -0.000015807 -0.000030962 -0.000024988 12 1 -0.000134654 -0.000022318 0.000027895 13 1 -0.000004768 0.000047754 -0.000009671 14 1 -0.000026490 0.000010044 -0.000007831 15 1 -0.000001285 0.000015056 -0.000007537 16 1 0.000013008 0.000008648 0.000011429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477588 RMS 0.000136997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 13 Maximum DWI gradient std dev = 0.063232915 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.36344 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349072 0.788886 2.408489 2 6 0 -0.315930 0.342806 1.363889 3 6 0 -0.113832 -1.014971 0.738317 4 6 0 0.522707 -0.898008 -0.674132 5 6 0 -0.382620 -0.178698 -1.643860 6 6 0 -0.108961 0.977452 -2.210737 7 1 0 0.185164 1.772937 2.804899 8 1 0 -1.038277 0.975174 0.880586 9 1 0 -1.316106 -0.671539 -1.858712 10 1 0 0.811045 1.497844 -2.017982 11 1 0 -0.791100 1.450796 -2.891155 12 1 0 1.084880 0.189182 2.913004 13 1 0 -1.067611 -1.528608 0.652717 14 1 0 0.529397 -1.619095 1.368523 15 1 0 1.468475 -0.375933 -0.590459 16 1 0 0.724278 -1.898733 -1.046694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316209 0.000000 3 C 2.501530 1.508556 0.000000 4 C 3.518282 2.529122 1.553665 0.000000 5 C 4.230026 3.053353 2.538969 1.509104 0.000000 6 C 4.645708 3.636421 3.559030 2.505496 1.316405 7 H 1.073482 2.091144 3.483187 4.399038 4.891085 8 H 2.072180 1.074828 2.198981 2.891821 2.852041 9 H 4.807772 3.523408 2.882355 2.199034 1.077242 10 H 4.506627 3.747164 3.842762 2.762097 2.091793 11 H 5.461167 4.422536 4.439793 3.486855 2.092332 12 H 1.074985 2.094190 2.759739 3.790193 4.801448 13 H 3.234271 2.138453 1.086667 2.165016 2.750588 14 H 2.629147 2.136271 1.084375 2.166206 3.461354 15 H 3.406399 2.742291 2.162801 1.083532 2.138950 16 H 4.393445 3.452164 2.160955 1.086685 2.130809 6 7 8 9 10 6 C 0.000000 7 H 5.086837 0.000000 8 H 3.227990 2.415826 0.000000 9 H 2.073715 5.475267 3.208210 0.000000 10 H 1.074417 4.871097 3.477769 3.042427 0.000000 11 H 1.073470 5.788083 3.809638 2.417824 1.825243 12 H 5.319714 1.824680 3.042417 5.410624 5.109032 13 H 3.924119 4.135400 2.514301 2.665256 4.452122 14 H 4.467735 3.699669 3.070165 3.836508 4.611187 15 H 2.635385 4.218173 3.205194 3.074043 2.445624 16 H 3.212743 5.348511 3.883343 2.515660 3.533788 11 12 13 14 15 11 H 0.000000 12 H 6.228903 0.000000 13 H 4.638139 3.562713 0.000000 14 H 5.414129 2.442099 1.752428 0.000000 15 H 3.706186 3.569419 3.050554 2.502984 0.000000 16 H 4.113119 4.490950 2.497169 2.439150 1.755249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5653116 2.0272483 1.7198778 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4306464866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000132 -0.000056 0.000072 Rot= 1.000000 -0.000015 0.000080 0.000125 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692441623 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 8.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-06 4.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 1.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152525 -0.000312193 0.000433497 2 6 0.000329156 0.000296864 0.000060865 3 6 -0.000018771 0.000213256 -0.000055779 4 6 0.000040907 0.000081260 -0.000045536 5 6 -0.000002133 -0.000136929 -0.000167115 6 6 -0.000173345 -0.000134058 -0.000238873 7 1 0.000012812 -0.000027478 0.000046994 8 1 0.000139044 0.000012167 0.000018235 9 1 0.000014166 -0.000023935 -0.000014376 10 1 -0.000029005 0.000000806 -0.000020574 11 1 -0.000014280 -0.000028293 -0.000023369 12 1 -0.000130279 -0.000015401 0.000020005 13 1 -0.000002700 0.000043141 -0.000007761 14 1 -0.000022602 0.000009660 -0.000007517 15 1 -0.000001054 0.000013204 -0.000008067 16 1 0.000010609 0.000007928 0.000009371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433497 RMS 0.000126435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 13 Maximum DWI gradient std dev = 0.069005116 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.49447 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346347 0.783890 2.418047 2 6 0 -0.309916 0.347402 1.363883 3 6 0 -0.113950 -1.010747 0.737268 4 6 0 0.523498 -0.896362 -0.674984 5 6 0 -0.382745 -0.181265 -1.646976 6 6 0 -0.112246 0.974806 -2.215549 7 1 0 0.186850 1.768206 2.815605 8 1 0 -1.020453 0.987866 0.873738 9 1 0 -1.314463 -0.677371 -1.861961 10 1 0 0.805940 1.498453 -2.022910 11 1 0 -0.795263 1.444750 -2.897441 12 1 0 1.070167 0.175678 2.929652 13 1 0 -1.070225 -1.519683 0.650877 14 1 0 0.525842 -1.618366 1.367613 15 1 0 1.468544 -0.372820 -0.592273 16 1 0 0.726633 -1.897751 -1.044866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316231 0.000000 3 C 2.501522 1.508514 0.000000 4 C 3.524410 2.529527 1.553666 0.000000 5 C 4.241168 3.057787 2.538682 1.509108 0.000000 6 C 4.660147 3.639374 3.558307 2.505750 1.316414 7 H 1.073484 2.091162 3.483180 4.404255 4.903009 8 H 2.072351 1.074849 2.198823 2.886631 2.850883 9 H 4.817887 3.530629 2.882422 2.198857 1.077236 10 H 4.521496 3.747055 3.841987 2.762575 2.091830 11 H 5.476716 4.427033 4.439004 3.487012 2.092310 12 H 1.074978 2.094218 2.759762 3.800199 4.814964 13 H 3.230482 2.138329 1.086711 2.164807 2.746656 14 H 2.628015 2.136059 1.084376 2.166448 3.461002 15 H 3.414576 2.740107 2.163080 1.083535 2.139243 16 H 4.396315 3.452132 2.160869 1.086672 2.130629 6 7 8 9 10 6 C 0.000000 7 H 5.102103 0.000000 8 H 3.220047 2.416063 0.000000 9 H 2.073653 5.487659 3.216131 0.000000 10 H 1.074422 4.885413 3.462222 3.042404 0.000000 11 H 1.073469 5.805865 3.805423 2.417681 1.825251 12 H 5.339457 1.824665 3.042552 5.419751 5.132974 13 H 3.918750 4.132371 2.517924 2.661484 4.447278 14 H 4.468865 3.698711 3.070405 3.834363 4.613964 15 H 2.636289 4.223785 3.193080 3.074083 2.446923 16 H 3.213379 5.351060 3.880739 2.514567 3.535119 11 12 13 14 15 11 H 0.000000 12 H 6.248631 0.000000 13 H 4.631849 3.556450 0.000000 14 H 5.414673 2.440256 1.752392 0.000000 15 H 3.707045 3.586573 3.050584 2.506237 0.000000 16 H 4.113455 4.495989 2.499436 2.436889 1.755188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6017618 2.0190787 1.7147208 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3704479009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000132 -0.000059 0.000066 Rot= 1.000000 -0.000012 0.000077 0.000131 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692478803 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.16D-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= 1.08D-03 8.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-10 2.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 1.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152268 -0.000289273 0.000388941 2 6 0.000307526 0.000269836 0.000068522 3 6 -0.000006546 0.000191892 -0.000048544 4 6 0.000033545 0.000075934 -0.000044770 5 6 -0.000010371 -0.000112517 -0.000142276 6 6 -0.000150313 -0.000127615 -0.000232091 7 1 0.000010299 -0.000025528 0.000043265 8 1 0.000131930 0.000005703 0.000022636 9 1 0.000009640 -0.000019571 -0.000010000 10 1 -0.000023252 -0.000000945 -0.000022294 11 1 -0.000012763 -0.000025738 -0.000021729 12 1 -0.000125045 -0.000008894 0.000012333 13 1 -0.000000913 0.000038659 -0.000006075 14 1 -0.000019108 0.000009187 -0.000007165 15 1 -0.000000925 0.000011566 -0.000008301 16 1 0.000008564 0.000007302 0.000007547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388941 RMS 0.000115998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 11 Maximum DWI gradient std dev = 0.075411977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.62550 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343395 0.778897 2.427628 2 6 0 -0.303804 0.351875 1.364000 3 6 0 -0.113840 -1.006572 0.736273 4 6 0 0.524209 -0.894674 -0.675902 5 6 0 -0.383061 -0.183584 -1.649880 6 6 0 -0.115359 0.972052 -2.220680 7 1 0 0.188152 1.763410 2.826384 8 1 0 -1.002438 1.000266 0.867162 9 1 0 -1.313384 -0.682507 -1.864364 10 1 0 0.801388 1.498502 -2.028803 11 1 0 -0.799320 1.438740 -2.903859 12 1 0 1.055107 0.162354 2.946184 13 1 0 -1.072528 -1.510938 0.649268 14 1 0 0.522696 -1.617589 1.366633 15 1 0 1.468617 -0.369793 -0.594336 16 1 0 0.728704 -1.896705 -1.043257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316252 0.000000 3 C 2.501529 1.508478 0.000000 4 C 3.530642 2.529958 1.553662 0.000000 5 C 4.252079 3.062102 2.538409 1.509113 0.000000 6 C 4.674883 3.642810 3.557883 2.506004 1.316423 7 H 1.073486 2.091177 3.483183 4.409575 4.914673 8 H 2.072517 1.074871 2.198668 2.881406 2.849672 9 H 4.827196 3.537164 2.882228 2.198683 1.077232 10 H 4.537330 3.747974 3.841704 2.763053 2.091869 11 H 5.492353 4.431865 4.438468 3.487169 2.092288 12 H 1.074970 2.094246 2.759806 3.810337 4.828230 13 H 3.226569 2.138189 1.086756 2.164585 2.742867 14 H 2.626976 2.135860 1.084376 2.166692 3.460653 15 H 3.423138 2.738130 2.163372 1.083540 2.139523 16 H 4.399359 3.452111 2.160774 1.086662 2.130445 6 7 8 9 10 6 C 0.000000 7 H 5.117737 0.000000 8 H 3.212861 2.416288 0.000000 9 H 2.073594 5.499113 3.223298 0.000000 10 H 1.074427 4.900926 3.447991 3.042385 0.000000 11 H 1.073468 5.823762 3.801857 2.417541 1.825257 12 H 5.359299 1.824649 3.042683 5.428159 5.157534 13 H 3.913824 4.129226 2.521615 2.657566 4.443012 14 H 4.470142 3.697830 3.070614 3.832089 4.616999 15 H 2.637144 4.229831 3.181062 3.074133 2.448146 16 H 3.213804 5.353762 3.878015 2.513686 3.536102 11 12 13 14 15 11 H 0.000000 12 H 6.268259 0.000000 13 H 4.626009 3.550008 0.000000 14 H 5.415346 2.438573 1.752349 0.000000 15 H 3.707861 3.604088 3.050604 2.509414 0.000000 16 H 4.113623 4.501323 2.501578 2.434731 1.755125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6388621 2.0107984 1.7094943 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3085226478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000132 -0.000062 0.000059 Rot= 1.000000 -0.000010 0.000074 0.000137 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692512501 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 8.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.75D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149176 -0.000266190 0.000344062 2 6 0.000284206 0.000243316 0.000075321 3 6 0.000003237 0.000170814 -0.000041674 4 6 0.000027091 0.000070836 -0.000042998 5 6 -0.000016933 -0.000090061 -0.000119663 6 6 -0.000128644 -0.000120543 -0.000222751 7 1 0.000008119 -0.000023547 0.000039440 8 1 0.000124176 -0.000000301 0.000026659 9 1 0.000005987 -0.000015504 -0.000006217 10 1 -0.000018370 -0.000002536 -0.000023379 11 1 -0.000011254 -0.000023270 -0.000020037 12 1 -0.000119009 -0.000002800 0.000004942 13 1 0.000000604 0.000034303 -0.000004597 14 1 -0.000015983 0.000008644 -0.000006776 15 1 -0.000000880 0.000010100 -0.000008274 16 1 0.000006829 0.000006738 0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344062 RMS 0.000105646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 15 Maximum DWI gradient std dev = 0.082622966 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.75653 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340234 0.773910 2.437213 2 6 0 -0.297616 0.356215 1.364250 3 6 0 -0.113509 -1.002457 0.735338 4 6 0 0.524843 -0.892932 -0.676875 5 6 0 -0.383567 -0.185648 -1.652572 6 6 0 -0.118293 0.969189 -2.226136 7 1 0 0.189083 1.758553 2.837223 8 1 0 -0.984294 1.012351 0.860900 9 1 0 -1.312870 -0.686946 -1.865923 10 1 0 0.797399 1.497992 -2.035664 11 1 0 -0.803266 1.432761 -2.910421 12 1 0 1.039757 0.149226 2.962549 13 1 0 -1.074525 -1.502393 0.647883 14 1 0 0.519955 -1.616771 1.365585 15 1 0 1.468688 -0.366826 -0.596622 16 1 0 0.730512 -1.895579 -1.041865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316272 0.000000 3 C 2.501547 1.508448 0.000000 4 C 3.536946 2.530415 1.553652 0.000000 5 C 4.262742 3.066303 2.538153 1.509120 0.000000 6 C 4.689904 3.646747 3.557771 2.506258 1.316433 7 H 1.073488 2.091191 3.483196 4.414974 4.926063 8 H 2.072677 1.074896 2.198518 2.876170 2.848441 9 H 4.835683 3.543013 2.881766 2.198512 1.077230 10 H 4.554110 3.749950 3.841933 2.763533 2.091909 11 H 5.508072 4.437053 4.438198 3.487326 2.092266 12 H 1.074961 2.094271 2.759867 3.820555 4.841211 13 H 3.222545 2.138035 1.086801 2.164349 2.739221 14 H 2.626031 2.135673 1.084376 2.166936 3.460309 15 H 3.432032 2.736355 2.163675 1.083546 2.139791 16 H 4.402553 3.452103 2.160669 1.086655 2.130258 6 7 8 9 10 6 C 0.000000 7 H 5.133730 0.000000 8 H 3.206496 2.416502 0.000000 9 H 2.073536 5.509620 3.229728 0.000000 10 H 1.074432 4.917618 3.435165 3.042368 0.000000 11 H 1.073467 5.841772 3.798997 2.417401 1.825262 12 H 5.379207 1.824633 3.042810 5.435824 5.182667 13 H 3.909359 4.125977 2.525363 2.653485 4.439351 14 H 4.471579 3.697027 3.070791 3.829683 4.620305 15 H 2.637946 4.236262 3.169168 3.074194 2.449289 16 H 3.214011 5.356599 3.875195 2.513022 3.536727 11 12 13 14 15 11 H 0.000000 12 H 6.287763 0.000000 13 H 4.620631 3.543404 0.000000 14 H 5.416160 2.437054 1.752298 0.000000 15 H 3.708632 3.621876 3.050613 2.512512 0.000000 16 H 4.113614 4.506905 2.503598 2.432670 1.755059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6765861 2.0024128 1.7042075 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2448907276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000132 -0.000065 0.000052 Rot= 1.000000 -0.000008 0.000070 0.000142 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692542754 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 8.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.73D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143429 -0.000242886 0.000298995 2 6 0.000259345 0.000217399 0.000081038 3 6 0.000010722 0.000150062 -0.000035196 4 6 0.000021460 0.000065734 -0.000040362 5 6 -0.000021811 -0.000069528 -0.000099256 6 6 -0.000108363 -0.000112825 -0.000210641 7 1 0.000006255 -0.000021529 0.000035518 8 1 0.000115847 -0.000005830 0.000030250 9 1 0.000003208 -0.000011707 -0.000003022 10 1 -0.000014364 -0.000003990 -0.000023812 11 1 -0.000009757 -0.000020865 -0.000018268 12 1 -0.000112236 0.000002875 -0.000002115 13 1 0.000001865 0.000030073 -0.000003313 14 1 -0.000013206 0.000008046 -0.000006352 15 1 -0.000000899 0.000008765 -0.000008016 16 1 0.000005364 0.000006207 0.000004553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298995 RMS 0.000095342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 15 Maximum DWI gradient std dev = 0.090912921 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 8.88756 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336881 0.768931 2.446782 2 6 0 -0.291376 0.360410 1.364644 3 6 0 -0.112966 -0.998407 0.734464 4 6 0 0.525402 -0.891127 -0.677896 5 6 0 -0.384260 -0.187452 -1.655048 6 6 0 -0.121043 0.966218 -2.231919 7 1 0 0.189655 1.753636 2.848106 8 1 0 -0.966083 1.024097 0.854989 9 1 0 -1.312920 -0.690684 -1.866640 10 1 0 0.793976 1.496926 -2.043492 11 1 0 -0.807094 1.426805 -2.917137 12 1 0 1.024179 0.136309 2.978697 13 1 0 -1.076220 -1.494066 0.646717 14 1 0 0.517617 -1.615921 1.364473 15 1 0 1.468752 -0.363897 -0.599109 16 1 0 0.732077 -1.894360 -1.040685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316290 0.000000 3 C 2.501575 1.508424 0.000000 4 C 3.543296 2.530897 1.553635 0.000000 5 C 4.273139 3.070394 2.537915 1.509128 0.000000 6 C 4.705195 3.651203 3.557983 2.506513 1.316442 7 H 1.073490 2.091203 3.483217 4.420428 4.937165 8 H 2.072832 1.074923 2.198376 2.870949 2.847218 9 H 4.843338 3.548175 2.881028 2.198344 1.077229 10 H 4.571812 3.753005 3.842690 2.764015 2.091951 11 H 5.523866 4.442613 4.438204 3.487485 2.092243 12 H 1.074952 2.094295 2.759938 3.830806 4.853876 13 H 3.218423 2.137868 1.086847 2.164100 2.735721 14 H 2.625182 2.135499 1.084376 2.167178 3.459973 15 H 3.441204 2.734775 2.163989 1.083553 2.140045 16 H 4.405874 3.452108 2.160551 1.086650 2.130067 6 7 8 9 10 6 C 0.000000 7 H 5.150070 0.000000 8 H 3.201006 2.416708 0.000000 9 H 2.073481 5.519172 3.235434 0.000000 10 H 1.074438 4.935467 3.423823 3.042355 0.000000 11 H 1.073466 5.859894 3.796891 2.417263 1.825267 12 H 5.399148 1.824618 3.042934 5.442723 5.208325 13 H 3.905369 4.122635 2.529161 2.649228 4.436315 14 H 4.473183 3.696301 3.070935 3.827143 4.623896 15 H 2.638697 4.243033 3.157428 3.074268 2.450352 16 H 3.213994 5.359552 3.872302 2.512578 3.536986 11 12 13 14 15 11 H 0.000000 12 H 6.307122 0.000000 13 H 4.615730 3.536655 0.000000 14 H 5.417123 2.435700 1.752239 0.000000 15 H 3.709358 3.639855 3.050614 2.515527 0.000000 16 H 4.113423 4.512690 2.505494 2.430701 1.754992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7149072 1.9939275 1.6988698 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1795789698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000131 -0.000068 0.000045 Rot= 1.000000 -0.000006 0.000067 0.000147 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692569586 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 8.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-06 4.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135207 -0.000219316 0.000253872 2 6 0.000233108 0.000192181 0.000085474 3 6 0.000016041 0.000129671 -0.000029136 4 6 0.000016582 0.000060419 -0.000036988 5 6 -0.000025010 -0.000050902 -0.000081032 6 6 -0.000089499 -0.000104443 -0.000195573 7 1 0.000004690 -0.000019468 0.000031500 8 1 0.000107010 -0.000010875 0.000033363 9 1 0.000001298 -0.000008162 -0.000000414 10 1 -0.000011229 -0.000005323 -0.000023579 11 1 -0.000008276 -0.000018500 -0.000016399 12 1 -0.000104796 0.000008132 -0.000008791 13 1 0.000002879 0.000025970 -0.000002212 14 1 -0.000010760 0.000007406 -0.000005891 15 1 -0.000000966 0.000007526 -0.000007553 16 1 0.000004134 0.000005684 0.000003359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253872 RMS 0.000085062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.100712407 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 9.01859 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333355 0.763966 2.456316 2 6 0 -0.285106 0.364451 1.365190 3 6 0 -0.112218 -0.994431 0.733655 4 6 0 0.525887 -0.889248 -0.678954 5 6 0 -0.385137 -0.188992 -1.657307 6 6 0 -0.123605 0.963136 -2.238033 7 1 0 0.189879 1.748662 2.859019 8 1 0 -0.947870 1.035484 0.849459 9 1 0 -1.313529 -0.693716 -1.866518 10 1 0 0.791124 1.495301 -2.052285 11 1 0 -0.810798 1.420866 -2.924018 12 1 0 1.008432 0.123619 2.994583 13 1 0 -1.077617 -1.485976 0.645767 14 1 0 0.515680 -1.615045 1.363299 15 1 0 1.468802 -0.360988 -0.601774 16 1 0 0.733416 -1.893034 -1.039714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316307 0.000000 3 C 2.501611 1.508406 0.000000 4 C 3.549663 2.531402 1.553611 0.000000 5 C 4.283254 3.074377 2.537699 1.509138 0.000000 6 C 4.720741 3.656189 3.558529 2.506769 1.316450 7 H 1.073491 2.091214 3.483245 4.425916 4.947965 8 H 2.072981 1.074951 2.198245 2.865764 2.846030 9 H 4.850150 3.552648 2.880013 2.198179 1.077230 10 H 4.590413 3.757157 3.843989 2.764500 2.091995 11 H 5.539729 4.448558 4.438496 3.487644 2.092220 12 H 1.074944 2.094317 2.760016 3.841045 4.866194 13 H 3.214214 2.137692 1.086893 2.163838 2.732370 14 H 2.624428 2.135338 1.084375 2.167414 3.459648 15 H 3.450605 2.733386 2.164311 1.083561 2.140286 16 H 4.409300 3.452129 2.160422 1.086647 2.129869 6 7 8 9 10 6 C 0.000000 7 H 5.166746 0.000000 8 H 3.196444 2.416905 0.000000 9 H 2.073427 5.527761 3.240427 0.000000 10 H 1.074444 4.954452 3.414038 3.042346 0.000000 11 H 1.073464 5.878122 3.795581 2.417127 1.825270 12 H 5.419093 1.824602 3.043053 5.448839 5.234464 13 H 3.901870 4.119213 2.532999 2.644788 4.433925 14 H 4.474963 3.695653 3.071044 3.824470 4.627779 15 H 2.639395 4.250100 3.145872 3.074354 2.451334 16 H 3.213746 5.362603 3.869356 2.512360 3.536869 11 12 13 14 15 11 H 0.000000 12 H 6.326317 0.000000 13 H 4.611321 3.529779 0.000000 14 H 5.418246 2.434512 1.752172 0.000000 15 H 3.710040 3.657945 3.050607 2.518454 0.000000 16 H 4.113044 4.518637 2.507266 2.428819 1.754922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7538000 1.9853488 1.6934898 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1126197218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000129 -0.000071 0.000037 Rot= 1.000000 -0.000003 0.000063 0.000151 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692593007 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.07D-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= 1.08D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-06 4.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-08 4.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.69D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124693 -0.000195449 0.000208821 2 6 0.000205675 0.000167754 0.000088454 3 6 0.000019308 0.000109680 -0.000023523 4 6 0.000012402 0.000054709 -0.000032993 5 6 -0.000026541 -0.000034178 -0.000064973 6 6 -0.000072078 -0.000095373 -0.000177387 7 1 0.000003410 -0.000017359 0.000027387 8 1 0.000097736 -0.000015427 0.000035957 9 1 0.000000247 -0.000004856 0.000001609 10 1 -0.000008959 -0.000006543 -0.000022664 11 1 -0.000006816 -0.000016155 -0.000014412 12 1 -0.000096761 0.000012966 -0.000015041 13 1 0.000003656 0.000021998 -0.000001286 14 1 -0.000008632 0.000006735 -0.000005394 15 1 -0.000001065 0.000006353 -0.000006909 16 1 0.000003110 0.000005146 0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208821 RMS 0.000074795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.112714610 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 9.14962 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329676 0.759017 2.465799 2 6 0 -0.278830 0.368328 1.365896 3 6 0 -0.111272 -0.990537 0.732914 4 6 0 0.526300 -0.887288 -0.680043 5 6 0 -0.386195 -0.190261 -1.659349 6 6 0 -0.125973 0.959944 -2.244478 7 1 0 0.189765 1.743635 2.869947 8 1 0 -0.929723 1.046489 0.844342 9 1 0 -1.314690 -0.696033 -1.865560 10 1 0 0.788844 1.493115 -2.062041 11 1 0 -0.814369 1.414939 -2.931073 12 1 0 0.992583 0.111171 3.010166 13 1 0 -1.078717 -1.478145 0.645029 14 1 0 0.514144 -1.614147 1.362066 15 1 0 1.468834 -0.358080 -0.604594 16 1 0 0.734544 -1.891590 -1.038950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 C 2.501652 1.508395 0.000000 4 C 3.556023 2.531930 1.553578 0.000000 5 C 4.293070 3.078255 2.537508 1.509150 0.000000 6 C 4.736528 3.661718 3.559418 2.507027 1.316459 7 H 1.073491 2.091225 3.483278 4.431415 4.958448 8 H 2.073126 1.074980 2.198125 2.860637 2.844897 9 H 4.856108 3.556428 2.878718 2.198016 1.077233 10 H 4.609888 3.762423 3.845843 2.764989 2.092040 11 H 5.555655 4.454900 4.439083 3.487804 2.092196 12 H 1.074935 2.094336 2.760096 3.851231 4.878141 13 H 3.209933 2.137506 1.086939 2.163564 2.729174 14 H 2.623769 2.135189 1.084374 2.167644 3.459336 15 H 3.460188 2.732185 2.164640 1.083570 2.140515 16 H 4.412811 3.452165 2.160279 1.086648 2.129665 6 7 8 9 10 6 C 0.000000 7 H 5.183744 0.000000 8 H 3.192853 2.417094 0.000000 9 H 2.073376 5.535377 3.244711 0.000000 10 H 1.074451 4.974551 3.405879 3.042340 0.000000 11 H 1.073463 5.896453 3.795104 2.416991 1.825273 12 H 5.439013 1.824586 3.043168 5.454154 5.261042 13 H 3.898878 4.115723 2.536869 2.640159 4.432201 14 H 4.476925 3.695082 3.071120 3.821667 4.631959 15 H 2.640041 4.257424 3.134535 3.074452 2.452235 16 H 3.213260 5.365736 3.866379 2.512370 3.536367 11 12 13 14 15 11 H 0.000000 12 H 6.345329 0.000000 13 H 4.607420 3.522795 0.000000 14 H 5.419534 2.433488 1.752097 0.000000 15 H 3.710676 3.676072 3.050595 2.521288 0.000000 16 H 4.112469 4.524707 2.508912 2.427020 1.754851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7932405 1.9766824 1.6880763 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0440486262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\2nd method.chk" B after Tr= -0.000127 -0.000074 0.000029 Rot= 1.000000 -0.000001 0.000059 0.000154 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=4722829. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.692613016 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 4.07D-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= 1.08D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112073 -0.000171265 0.000163978 2 6 0.000177242 0.000144205 0.000089817 3 6 0.000020622 0.000090136 -0.000018387 4 6 0.000008878 0.000048439 -0.000028481 5 6 -0.000026419 -0.000019371 -0.000051075 6 6 -0.000056135 -0.000085592 -0.000155945 7 1 0.000002402 -0.000015197 0.000023184 8 1 0.000088094 -0.000019470 0.000037993 9 1 0.000000047 -0.000001784 0.000003045 10 1 -0.000007546 -0.000007651 -0.000021051 11 1 -0.000005387 -0.000013815 -0.000012289 12 1 -0.000088200 0.000017370 -0.000020822 13 1 0.000004200 0.000018165 -0.000000530 14 1 -0.000006810 0.000006040 -0.000004861 15 1 -0.000001184 0.000005218 -0.000006106 16 1 0.000002267 0.000004574 0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177242 RMS 0.000064553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 19 Maximum DWI gradient std dev = 0.128106081 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13103 NET REACTION COORDINATE UP TO THIS POINT = 9.28065 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.682981 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00001 0.11071 3 -0.00003 0.23979 4 -0.00006 0.37018 5 -0.00011 0.50107 6 -0.00017 0.63207 7 -0.00024 0.76310 8 -0.00032 0.89414 9 -0.00042 1.02518 10 -0.00053 1.15622 11 -0.00066 1.28727 12 -0.00080 1.41831 13 -0.00095 1.54935 14 -0.00111 1.68040 15 -0.00128 1.81144 16 -0.00147 1.94249 17 -0.00166 2.07353 18 -0.00186 2.20458 19 -0.00207 2.33563 20 -0.00228 2.46667 21 -0.00250 2.59772 22 -0.00273 2.72876 23 -0.00296 2.85981 24 -0.00319 2.99085 25 -0.00343 3.12190 26 -0.00367 3.25295 27 -0.00391 3.38399 28 -0.00415 3.51504 29 -0.00438 3.64608 30 -0.00462 3.77713 31 -0.00486 3.90818 32 -0.00509 4.03922 33 -0.00532 4.17027 34 -0.00554 4.30131 35 -0.00576 4.43236 36 -0.00598 4.56340 37 -0.00619 4.69445 38 -0.00639 4.82549 39 -0.00659 4.95654 40 -0.00678 5.08758 41 -0.00696 5.21862 42 -0.00714 5.34967 43 -0.00731 5.48071 44 -0.00747 5.61175 45 -0.00762 5.74279 46 -0.00777 5.87383 47 -0.00791 6.00487 48 -0.00805 6.13591 49 -0.00817 6.26694 50 -0.00829 6.39798 51 -0.00840 6.52902 52 -0.00851 6.66005 53 -0.00861 6.79108 54 -0.00870 6.92212 55 -0.00879 7.05315 56 -0.00888 7.18418 57 -0.00895 7.31521 58 -0.00903 7.44624 59 -0.00910 7.57727 60 -0.00916 7.70830 61 -0.00922 7.83933 62 -0.00928 7.97036 63 -0.00933 8.10138 64 -0.00938 8.23241 65 -0.00942 8.36344 66 -0.00946 8.49447 67 -0.00950 8.62550 68 -0.00953 8.75653 69 -0.00956 8.88756 70 -0.00959 9.01859 71 -0.00961 9.14962 72 -0.00963 9.28065 -------------------------------------------------------------------------- Total number of points: 71 Total number of gradient calculations: 73 Total number of Hessian calculations: 72 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329676 0.759017 2.465799 2 6 0 -0.278830 0.368328 1.365896 3 6 0 -0.111272 -0.990537 0.732914 4 6 0 0.526300 -0.887288 -0.680043 5 6 0 -0.386195 -0.190261 -1.659349 6 6 0 -0.125973 0.959944 -2.244478 7 1 0 0.189765 1.743635 2.869947 8 1 0 -0.929723 1.046489 0.844342 9 1 0 -1.314690 -0.696033 -1.865560 10 1 0 0.788844 1.493115 -2.062041 11 1 0 -0.814369 1.414939 -2.931073 12 1 0 0.992583 0.111171 3.010166 13 1 0 -1.078717 -1.478145 0.645029 14 1 0 0.514144 -1.614147 1.362066 15 1 0 1.468834 -0.358080 -0.604594 16 1 0 0.734544 -1.891590 -1.038950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 C 2.501652 1.508395 0.000000 4 C 3.556023 2.531930 1.553578 0.000000 5 C 4.293070 3.078255 2.537508 1.509150 0.000000 6 C 4.736528 3.661718 3.559418 2.507027 1.316459 7 H 1.073491 2.091225 3.483278 4.431415 4.958448 8 H 2.073126 1.074980 2.198125 2.860637 2.844897 9 H 4.856108 3.556428 2.878718 2.198016 1.077233 10 H 4.609888 3.762423 3.845843 2.764989 2.092040 11 H 5.555655 4.454900 4.439083 3.487804 2.092196 12 H 1.074935 2.094336 2.760096 3.851231 4.878141 13 H 3.209933 2.137506 1.086939 2.163564 2.729174 14 H 2.623769 2.135189 1.084374 2.167644 3.459336 15 H 3.460188 2.732185 2.164640 1.083570 2.140515 16 H 4.412811 3.452165 2.160279 1.086648 2.129665 6 7 8 9 10 6 C 0.000000 7 H 5.183744 0.000000 8 H 3.192853 2.417094 0.000000 9 H 2.073376 5.535377 3.244711 0.000000 10 H 1.074451 4.974551 3.405879 3.042340 0.000000 11 H 1.073463 5.896453 3.795104 2.416991 1.825273 12 H 5.439013 1.824586 3.043168 5.454154 5.261042 13 H 3.898878 4.115723 2.536869 2.640159 4.432201 14 H 4.476925 3.695082 3.071120 3.821667 4.631959 15 H 2.640041 4.257424 3.134535 3.074452 2.452235 16 H 3.213260 5.365736 3.866379 2.512370 3.536367 11 12 13 14 15 11 H 0.000000 12 H 6.345329 0.000000 13 H 4.607420 3.522795 0.000000 14 H 5.419534 2.433488 1.752097 0.000000 15 H 3.710676 3.676072 3.050595 2.521288 0.000000 16 H 4.112469 4.524707 2.508912 2.427020 1.754851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7932405 1.9766824 1.6880763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17318 -11.16844 -11.16824 -11.16772 -11.15847 Alpha occ. eigenvalues -- -11.15413 -1.09980 -1.04961 -0.97675 -0.86568 Alpha occ. eigenvalues -- -0.76651 -0.74685 -0.65353 -0.63731 -0.59999 Alpha occ. eigenvalues -- -0.59633 -0.54887 -0.52209 -0.50758 -0.47383 Alpha occ. eigenvalues -- -0.46444 -0.36954 -0.35250 Alpha virt. eigenvalues -- 0.18494 0.19563 0.29143 0.30094 0.30557 Alpha virt. eigenvalues -- 0.31035 0.33366 0.36063 0.36348 0.37438 Alpha virt. eigenvalues -- 0.38097 0.38875 0.43638 0.50427 0.52546 Alpha virt. eigenvalues -- 0.59902 0.60617 0.86483 0.87544 0.94219 Alpha virt. eigenvalues -- 0.94836 0.96891 1.01334 1.02919 1.04109 Alpha virt. eigenvalues -- 1.09029 1.10094 1.11552 1.11936 1.14179 Alpha virt. eigenvalues -- 1.17365 1.19464 1.29446 1.31554 1.34778 Alpha virt. eigenvalues -- 1.34908 1.38402 1.39946 1.40469 1.43536 Alpha virt. eigenvalues -- 1.44732 1.53190 1.59814 1.64030 1.65508 Alpha virt. eigenvalues -- 1.74203 1.76928 2.00746 2.08914 2.33326 Alpha virt. eigenvalues -- 2.48624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196519 0.543782 -0.080824 0.000420 0.000187 0.000062 2 C 0.543782 5.290625 0.266671 -0.091965 -0.000757 0.000199 3 C -0.080824 0.266671 5.462339 0.248822 -0.091274 0.000491 4 C 0.000420 -0.091965 0.248822 5.455303 0.270558 -0.079353 5 C 0.000187 -0.000757 -0.091274 0.270558 5.289744 0.541843 6 C 0.000062 0.000199 0.000491 -0.079353 0.541843 5.195394 7 H 0.396775 -0.051683 0.002661 -0.000070 0.000001 0.000001 8 H -0.039285 0.395446 -0.039335 -0.001394 0.004081 0.001567 9 H 0.000001 0.000151 0.000127 -0.040469 0.397856 -0.041091 10 H 0.000007 0.000089 0.000002 -0.001819 -0.054325 0.399438 11 H 0.000000 0.000004 -0.000072 0.002586 -0.051589 0.395951 12 H 0.399767 -0.054816 -0.001868 0.000019 -0.000002 -0.000001 13 H 0.000997 -0.047858 0.384024 -0.048345 -0.001290 0.000175 14 H 0.001853 -0.050316 0.393756 -0.037738 0.003550 -0.000049 15 H 0.001049 -0.000296 -0.041720 0.388846 -0.048955 0.001798 16 H -0.000026 0.004138 -0.044782 0.386547 -0.048404 0.001174 7 8 9 10 11 12 1 C 0.396775 -0.039285 0.000001 0.000007 0.000000 0.399767 2 C -0.051683 0.395446 0.000151 0.000089 0.000004 -0.054816 3 C 0.002661 -0.039335 0.000127 0.000002 -0.000072 -0.001868 4 C -0.000070 -0.001394 -0.040469 -0.001819 0.002586 0.000019 5 C 0.000001 0.004081 0.397856 -0.054325 -0.051589 -0.000002 6 C 0.000001 0.001567 -0.041091 0.399438 0.395951 -0.000001 7 H 0.467771 -0.001957 0.000000 0.000000 0.000000 -0.021979 8 H -0.001957 0.442232 0.000067 0.000039 0.000034 0.002197 9 H 0.000000 0.000067 0.460525 0.002296 -0.002089 0.000000 10 H 0.000000 0.000039 0.002296 0.464641 -0.021377 0.000000 11 H 0.000000 0.000034 -0.002089 -0.021377 0.466673 0.000000 12 H -0.021979 0.002197 0.000000 0.000000 0.000000 0.472726 13 H -0.000064 -0.000262 0.001846 0.000006 0.000001 0.000071 14 H 0.000056 0.002170 -0.000039 -0.000001 0.000001 0.002383 15 H -0.000012 0.000293 0.002210 0.002256 0.000056 0.000059 16 H 0.000001 0.000011 -0.000737 0.000054 -0.000062 -0.000002 13 14 15 16 1 C 0.000997 0.001853 0.001049 -0.000026 2 C -0.047858 -0.050316 -0.000296 0.004138 3 C 0.384024 0.393756 -0.041720 -0.044782 4 C -0.048345 -0.037738 0.388846 0.386547 5 C -0.001290 0.003550 -0.048955 -0.048404 6 C 0.000175 -0.000049 0.001798 0.001174 7 H -0.000064 0.000056 -0.000012 0.000001 8 H -0.000262 0.002170 0.000293 0.000011 9 H 0.001846 -0.000039 0.002210 -0.000737 10 H 0.000006 -0.000001 0.002256 0.000054 11 H 0.000001 0.000001 0.000056 -0.000062 12 H 0.000071 0.002383 0.000059 -0.000002 13 H 0.513918 -0.023270 0.003157 -0.000536 14 H -0.023270 0.491845 -0.000868 -0.002074 15 H 0.003157 -0.000868 0.489761 -0.021916 16 H -0.000536 -0.002074 -0.021916 0.504551 Mulliken charges: 1 1 C -0.421282 2 C -0.203413 3 C -0.459018 4 C -0.451948 5 C -0.211223 6 C -0.417599 7 H 0.208502 8 H 0.234096 9 H 0.219346 10 H 0.208694 11 H 0.209884 12 H 0.201444 13 H 0.217432 14 H 0.218741 15 H 0.224280 16 H 0.222064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011335 2 C 0.030683 3 C -0.022845 4 C -0.005605 5 C 0.008123 6 C 0.000979 APT charges: 1 1 C -0.943650 2 C -0.440120 3 C -0.914355 4 C -0.835981 5 C -0.576171 6 C -0.907803 7 H 0.583335 8 H 0.333334 9 H 0.471968 10 H 0.351761 11 H 0.640052 12 H 0.496495 13 H 0.413936 14 H 0.471644 15 H 0.356316 16 H 0.499238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.136180 2 C -0.106787 3 C -0.028775 4 C 0.019574 5 C -0.104203 6 C 0.084011 Electronic spatial extent (au): = 762.8665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0356 Y= -0.2976 Z= -0.1467 Tot= 0.3337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7247 YY= -37.4344 ZZ= -40.5456 XY= -0.0579 XZ= 2.2044 YZ= -0.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 1.4672 ZZ= -1.6440 XY= -0.0579 XZ= 2.2044 YZ= -0.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2474 YYY= 0.8099 ZZZ= 4.1117 XYY= -0.4528 XXY= -0.9355 XXZ= -2.8994 XZZ= 1.3754 YZZ= 5.4751 YYZ= -0.3323 XYZ= -1.6314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.8636 YYYY= -217.1248 ZZZZ= -758.7901 XXXY= 7.4039 XXXZ= -21.3712 YYYX= 4.2644 YYYZ= -1.3255 ZZZX= 6.2419 ZZZY= -11.2859 XXYY= -51.9165 XXZZ= -137.3658 YYZZ= -145.9139 XXYZ= -4.8048 YYXZ= -8.2757 ZZXY= -0.7373 N-N= 2.180440486262D+02 E-N=-9.743127974110D+02 KE= 2.312822686263D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.634 3.222 52.226 10.313 -3.094 48.849 This type of calculation cannot be archived. LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:51:12 2013.