Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=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=50,44=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=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06973 1.20681 -0.17839 C 1.39 0.00071 0.41396 C 1.07108 -1.20596 -0.17812 C -1.06971 -1.2072 -0.17833 C -1.39027 -0.0006 0.41313 C -1.0708 1.20624 -0.17809 H 1.27592 2.12464 0.33972 H 1.56696 0.00087 1.47563 H -1.56864 -0.00079 1.47458 H -1.0965 1.28218 -1.24931 H -1.27725 2.12306 0.34172 H 1.09504 1.28089 -1.24977 H 1.27749 -2.12339 0.34058 H 1.09713 -1.28049 -1.24944 H -1.27572 -2.12441 0.34096 H -1.09457 -1.28258 -1.24962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069733 1.206814 -0.178393 2 6 0 1.389998 0.000712 0.413963 3 6 0 1.071077 -1.205963 -0.178120 4 6 0 -1.069714 -1.207199 -0.178329 5 6 0 -1.390267 -0.000597 0.413131 6 6 0 -1.070802 1.206238 -0.178091 7 1 0 1.275915 2.124638 0.339719 8 1 0 1.566964 0.000872 1.475634 9 1 0 -1.568639 -0.000786 1.474578 10 1 0 -1.096504 1.282182 -1.249314 11 1 0 -1.277246 2.123058 0.341717 12 1 0 1.095044 1.280885 -1.249770 13 1 0 1.277488 -2.123394 0.340584 14 1 0 1.097128 -1.280493 -1.249443 15 1 0 -1.275718 -2.124414 0.340956 16 1 0 -1.094573 -1.282581 -1.249621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412777 1.381426 0.000000 4 C 3.225631 2.803577 2.140791 0.000000 5 C 2.803452 2.780265 2.803694 1.381473 0.000000 6 C 2.140535 2.803455 3.225889 2.413437 1.381323 7 H 1.073942 2.128283 3.376836 4.107492 3.410358 8 H 2.106499 1.076319 2.106480 3.338727 3.142313 9 H 3.339404 3.142998 3.339455 2.106291 1.076330 10 H 2.417671 3.254435 3.469399 2.710119 2.120269 11 H 2.572611 3.409364 4.106974 3.377000 2.127859 12 H 1.074233 2.119870 2.708029 3.467669 3.253338 13 H 3.376801 2.128349 1.073936 2.572555 3.410051 14 H 2.708246 2.119948 1.074228 2.418235 3.254139 15 H 4.107060 3.409917 2.573021 1.073954 2.128128 16 H 3.468261 3.253836 2.417442 1.074229 2.120298 6 7 8 9 10 6 C 0.000000 7 H 2.572677 0.000000 8 H 3.338491 2.425983 0.000000 9 H 2.106196 3.727844 3.135604 0.000000 10 H 1.074219 2.977101 4.020094 3.047705 0.000000 11 H 1.073955 2.553162 3.725449 2.424664 1.808624 12 H 2.417635 1.808621 3.047781 4.019945 2.191548 13 H 4.107303 4.248032 2.425828 3.727177 4.445398 14 H 3.468652 3.761957 3.047735 4.020479 3.373325 15 H 3.377076 4.956337 3.726282 2.425015 3.763771 16 H 2.709790 4.444587 4.019707 3.047786 2.564764 11 12 13 14 15 11 H 0.000000 12 H 2.978229 0.000000 13 H 4.955706 3.761865 0.000000 14 H 4.444502 2.561379 1.808645 0.000000 15 H 4.247472 4.443758 2.553206 2.978585 0.000000 16 H 3.763523 3.371317 2.976977 2.191702 1.808710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5344051 3.7573113 2.3791954 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8115323768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.602801999 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 4.60D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09233 -1.03912 -0.94466 -0.87860 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66470 -0.62742 -0.61208 Alpha occ. eigenvalues -- -0.56353 -0.54069 -0.52280 -0.50453 -0.48514 Alpha occ. eigenvalues -- -0.47658 -0.31335 -0.29225 Alpha virt. eigenvalues -- 0.14576 0.17046 0.26437 0.28745 0.30573 Alpha virt. eigenvalues -- 0.31830 0.34070 0.35697 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38921 0.42533 0.43030 0.48112 0.53560 Alpha virt. eigenvalues -- 0.59314 0.63315 0.84095 0.87182 0.96808 Alpha virt. eigenvalues -- 0.96896 0.98637 1.00477 1.01017 1.07042 Alpha virt. eigenvalues -- 1.08298 1.09473 1.12978 1.16173 1.18649 Alpha virt. eigenvalues -- 1.25686 1.25790 1.31750 1.32587 1.32654 Alpha virt. eigenvalues -- 1.36842 1.37303 1.37371 1.40824 1.41333 Alpha virt. eigenvalues -- 1.43867 1.46705 1.47395 1.61221 1.78555 Alpha virt. eigenvalues -- 1.84875 1.86612 1.97388 2.11017 2.63463 Alpha virt. eigenvalues -- 2.69486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341864 0.439209 -0.105764 -0.019991 -0.032935 0.081228 2 C 0.439209 5.281715 0.439252 -0.032907 -0.085836 -0.032921 3 C -0.105764 0.439252 5.341792 0.081221 -0.032903 -0.019990 4 C -0.019991 -0.032907 0.081221 5.341681 0.439258 -0.105553 5 C -0.032935 -0.085836 -0.032903 0.439258 5.281676 0.439190 6 C 0.081228 -0.032921 -0.019990 -0.105553 0.439190 5.341816 7 H 0.392471 -0.044210 0.003244 0.000120 0.000415 -0.009474 8 H -0.043469 0.407732 -0.043470 0.000476 -0.000291 0.000471 9 H 0.000475 -0.000292 0.000471 -0.043520 0.407780 -0.043529 10 H -0.016278 -0.000076 0.000330 0.000915 -0.054262 0.395177 11 H -0.009466 0.000418 0.000120 0.003243 -0.044281 0.392472 12 H 0.395195 -0.054346 0.000910 0.000334 -0.000075 -0.016284 13 H 0.003243 -0.044208 0.392463 -0.009467 0.000415 0.000120 14 H 0.000907 -0.054339 0.395191 -0.016252 -0.000074 0.000331 15 H 0.000120 0.000418 -0.009458 0.392464 -0.044250 0.003240 16 H 0.000332 -0.000077 -0.016282 0.395164 -0.054278 0.000924 7 8 9 10 11 12 1 C 0.392471 -0.043469 0.000475 -0.016278 -0.009466 0.395195 2 C -0.044210 0.407732 -0.000292 -0.000076 0.000418 -0.054346 3 C 0.003244 -0.043470 0.000471 0.000330 0.000120 0.000910 4 C 0.000120 0.000476 -0.043520 0.000915 0.003243 0.000334 5 C 0.000415 -0.000291 0.407780 -0.054262 -0.044281 -0.000075 6 C -0.009474 0.000471 -0.043529 0.395177 0.392472 -0.016284 7 H 0.468277 -0.002368 -0.000007 0.000224 -0.000080 -0.023481 8 H -0.002368 0.469745 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469853 0.002375 -0.002379 -0.000006 10 H 0.000224 -0.000006 0.002375 0.477384 -0.023484 -0.001575 11 H -0.000080 -0.000007 -0.002379 -0.023484 0.468374 0.000228 12 H -0.023481 0.002376 -0.000006 -0.001575 0.000228 0.477489 13 H -0.000058 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 16 H -0.000004 -0.000006 0.002375 0.001737 -0.000029 -0.000069 13 14 15 16 1 C 0.003243 0.000907 0.000120 0.000332 2 C -0.044208 -0.054339 0.000418 -0.000077 3 C 0.392463 0.395191 -0.009458 -0.016282 4 C -0.009467 -0.016252 0.392464 0.395164 5 C 0.000415 -0.000074 -0.044250 -0.054278 6 C 0.000120 0.000331 0.003240 0.000924 7 H -0.000058 -0.000029 -0.000001 -0.000004 8 H -0.002368 0.002375 -0.000007 -0.000006 9 H -0.000007 -0.000006 -0.002373 0.002375 10 H -0.000004 -0.000069 -0.000029 0.001737 11 H -0.000001 -0.000004 -0.000059 -0.000029 12 H -0.000029 0.001748 -0.000004 -0.000069 13 H 0.468275 -0.023484 -0.000079 0.000225 14 H -0.023484 0.477466 0.000226 -0.001573 15 H -0.000079 0.000226 0.468339 -0.023477 16 H 0.000225 -0.001573 -0.023477 0.477419 Mulliken charges: 1 1 C -0.427143 2 C -0.219534 3 C -0.427124 4 C -0.427186 5 C -0.219548 6 C -0.427219 7 H 0.214960 8 H 0.208776 9 H 0.208749 10 H 0.217641 11 H 0.214934 12 H 0.217590 13 H 0.214965 14 H 0.217587 15 H 0.214930 16 H 0.217621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005408 2 C -0.010758 3 C 0.005427 4 C 0.005365 5 C -0.010799 6 C 0.005357 APT charges: 1 1 C -0.985842 2 C -0.350144 3 C -0.985810 4 C -0.985898 5 C -0.350388 6 C -0.986085 7 H 0.529137 8 H 0.443370 9 H 0.443606 10 H 0.410657 11 H 0.528712 12 H 0.410128 13 H 0.528977 14 H 0.410347 15 H 0.528883 16 H 0.410351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046577 2 C 0.093226 3 C -0.046487 4 C -0.046664 5 C 0.093218 6 C -0.046717 Electronic spatial extent (au): = 587.9455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0000 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8212 YY= -35.7118 ZZ= -36.1449 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1809 ZZ= 2.7477 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0015 ZZZ= -1.4153 XYY= 0.0045 XXY= 0.0007 XXZ= 2.2600 XZZ= -0.0001 YZZ= 0.0002 YYZ= 1.4223 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3651 YYYY= -307.8396 ZZZZ= -89.1144 XXXY= -0.0257 XXXZ= -0.0246 YYYX= -0.0010 YYYZ= -0.0026 ZZZX= -0.0023 ZZZY= -0.0006 XXYY= -116.5094 XXZZ= -76.0247 YYZZ= -68.2290 XXYZ= -0.0003 YYXZ= -0.0020 ZZXY= -0.0071 N-N= 2.288115323768D+02 E-N=-9.959682496219D+02 KE= 2.312133471766D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.579 -0.007 74.182 -0.004 0.002 47.583 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 -0.000055188 0.000035627 -0.000080184 2 6 -0.000056864 -0.000082024 0.000078208 3 6 -0.000065916 0.000030121 -0.000011754 4 6 0.000067974 0.000108487 -0.000065978 5 6 0.000011453 -0.000159553 0.000132219 6 6 0.000081925 0.000064052 -0.000071755 7 1 -0.000022948 -0.000019441 0.000012784 8 1 0.000038455 0.000009818 0.000037188 9 1 0.000013544 -0.000001124 0.000052926 10 1 -0.000005654 -0.000019083 -0.000012183 11 1 -0.000019334 -0.000003791 -0.000033382 12 1 0.000043266 0.000020038 -0.000006940 13 1 0.000015027 0.000020867 0.000005847 14 1 0.000001695 -0.000020160 -0.000008280 15 1 -0.000003456 0.000015355 -0.000024510 16 1 -0.000043978 0.000000811 -0.000004205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159553 RMS 0.000051507 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048757 1.209975 -0.188317 2 6 0 1.389997 -0.005844 0.405683 3 6 0 1.092049 -1.202779 -0.184756 4 6 0 -1.090685 -1.204038 -0.184965 5 6 0 -1.390269 -0.007152 0.404848 6 6 0 -1.049831 1.209413 -0.188012 7 1 0 1.274939 2.124010 0.329682 8 1 0 1.566931 -0.001963 1.467359 9 1 0 -1.568671 -0.003604 1.466290 10 1 0 -1.110822 1.285502 -1.259150 11 1 0 -1.276220 2.122428 0.331711 12 1 0 1.109299 1.284192 -1.259622 13 1 0 1.278460 -2.124018 0.334045 14 1 0 1.082874 -1.277187 -1.256174 15 1 0 -1.276747 -2.125038 0.334418 16 1 0 -1.080251 -1.279259 -1.256318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395528 0.000000 3 C 2.413146 1.367496 0.000000 4 C 3.225629 2.817501 2.182734 0.000000 5 C 2.789639 2.780266 2.817633 1.367540 0.000000 6 C 2.098588 2.789639 3.225885 2.413798 1.395497 7 H 1.074681 2.134313 3.371293 4.115451 3.413331 8 H 2.116262 1.076326 2.096893 3.352325 3.142290 9 H 3.325873 3.143025 3.353119 2.096702 1.076337 10 H 2.411673 3.270067 3.492636 2.711473 2.125543 11 H 2.551179 3.412290 4.114905 3.371462 2.133886 12 H 1.075578 2.125141 2.709365 3.490860 3.268924 13 H 3.382475 2.122317 1.073585 2.593952 3.407088 14 H 2.706928 2.114806 1.074037 2.424293 3.238582 15 H 4.099212 3.406990 2.594474 1.073602 2.122095 16 H 3.445227 3.238203 2.423424 1.074041 2.115145 6 7 8 9 10 6 C 0.000000 7 H 2.551284 0.000000 8 H 3.324925 2.428853 0.000000 9 H 2.115968 3.728905 3.135603 0.000000 10 H 1.075568 2.986526 4.032590 3.049499 0.000000 11 H 1.074691 2.551160 3.726425 2.427511 1.805170 12 H 2.411593 1.805164 3.049598 4.032436 2.220122 13 H 4.099420 4.248031 2.422960 3.726163 4.457776 14 H 3.445661 3.757654 3.046004 4.008056 3.373379 15 H 3.382749 4.956363 3.725253 2.422156 3.768126 16 H 2.708448 4.432218 4.007179 3.046054 2.564944 11 12 13 14 15 11 H 0.000000 12 H 2.987587 0.000000 13 H 4.955674 3.766203 0.000000 14 H 4.432164 2.561517 1.812228 0.000000 15 H 4.247467 4.456123 2.555208 2.969283 0.000000 16 H 3.759217 3.371264 2.967557 2.163126 1.812290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5343502 3.7567158 2.3789276 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8086849581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000005 0.000103 -0.015647 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.603912361 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 9.44D-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= 3.17D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-05 1.32D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 9.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-12 4.34D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012733287 0.002304241 -0.001629374 2 6 -0.000151937 -0.003627891 0.000644623 3 6 0.011850566 0.001181841 0.000234554 4 6 -0.011843373 0.001247305 0.000178989 5 6 0.000106050 -0.003704557 0.000696805 6 6 0.012758962 0.002340974 -0.001619865 7 1 -0.000071769 -0.000151007 -0.000109948 8 1 0.000138839 -0.000127839 0.000024839 9 1 -0.000090490 -0.000137809 0.000039657 10 1 -0.000689416 0.000122202 0.000328044 11 1 0.000032203 -0.000134835 -0.000154254 12 1 0.000724072 0.000161288 0.000330946 13 1 0.000132408 0.000089668 0.000042879 14 1 -0.000635735 0.000165532 0.000485807 15 1 -0.000123709 0.000083370 0.000012946 16 1 0.000596616 0.000187517 0.000493351 ------------------------------------------------------------------- Cartesian Forces: Max 0.012758962 RMS 0.003694916 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 = 0.000005158 at pt 1 Maximum DWI gradient std dev = 0.028793589 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 0.29065 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026781 1.213529 -0.190298 2 6 0 1.389595 -0.012039 0.406357 3 6 0 1.112162 -1.200350 -0.183562 4 6 0 -1.110825 -1.201513 -0.183901 5 6 0 -1.389866 -0.013385 0.405674 6 6 0 -1.027849 1.212912 -0.190048 7 1 0 1.273454 2.123035 0.327947 8 1 0 1.569089 -0.004531 1.467541 9 1 0 -1.570155 -0.006288 1.466736 10 1 0 -1.124602 1.288267 -1.259559 11 1 0 -1.275176 2.121669 0.329229 12 1 0 1.123436 1.287714 -1.259915 13 1 0 1.281379 -2.124397 0.335385 14 1 0 1.069567 -1.274156 -1.253546 15 1 0 -1.279518 -2.125527 0.335299 16 1 0 -1.067453 -1.275721 -1.253809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410549 0.000000 3 C 2.415398 1.355380 0.000000 4 C 3.225187 2.831140 2.222988 0.000000 5 C 2.775010 2.779461 2.831294 1.355399 0.000000 6 C 2.054630 2.774930 3.225449 2.415858 1.410584 7 H 1.075465 2.139668 3.366384 4.123032 3.415202 8 H 2.127486 1.076283 2.089235 3.367783 3.143732 9 H 3.313275 3.143971 3.368099 2.089054 1.076293 10 H 2.403613 3.284396 3.514840 2.712238 2.130179 11 H 2.528564 3.414625 4.122881 3.366578 2.139499 12 H 1.076534 2.129944 2.710927 3.513685 3.283859 13 H 3.388645 2.116319 1.073222 2.616107 3.405416 14 H 2.705717 2.109653 1.073372 2.429718 3.223564 15 H 4.092012 3.405296 2.616353 1.073232 2.116193 16 H 3.422461 3.223372 2.429369 1.073355 2.109816 6 7 8 9 10 6 C 0.000000 7 H 2.528366 0.000000 8 H 3.312681 2.431586 0.000000 9 H 2.127317 3.730545 3.139244 0.000000 10 H 1.076519 2.994609 4.045290 3.050749 0.000000 11 H 1.075481 2.548631 3.729118 2.430871 1.800411 12 H 2.403797 1.800436 3.050822 4.045305 2.248038 13 H 4.092218 4.247446 2.420410 3.727947 4.469773 14 H 3.422820 3.752812 3.043975 3.996943 3.373489 15 H 3.388879 4.956611 3.727620 2.419875 3.771148 16 H 2.706742 4.419653 3.996626 3.043933 2.564631 11 12 13 14 15 11 H 0.000000 12 H 2.995697 0.000000 13 H 4.956319 3.769938 0.000000 14 H 4.419800 2.562445 1.814518 0.000000 15 H 4.247203 4.468681 2.560897 2.960989 0.000000 16 H 3.753853 3.372126 2.960203 2.137021 1.814499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5313866 3.7573305 2.3785856 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7949355301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000005 0.000102 0.000062 Rot= 1.000000 -0.000012 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724437. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.607030576 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 9.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 7.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 4.22D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023703459 0.003743653 -0.002401149 2 6 -0.000451385 -0.005731208 0.001003979 3 6 0.021425957 0.001811207 0.000616877 4 6 -0.021441943 0.001825482 0.000580770 5 6 0.000471450 -0.005734666 0.001059047 6 6 0.023695107 0.003724759 -0.002428419 7 1 -0.000229890 -0.000178115 -0.000192374 8 1 0.000225523 -0.000223040 -0.000005616 9 1 -0.000215723 -0.000224046 0.000001073 10 1 -0.001114366 0.000252262 0.000357593 11 1 0.000229210 -0.000178454 -0.000209892 12 1 0.001113909 0.000271817 0.000368438 13 1 0.000399751 0.000014966 0.000063909 14 1 -0.001076158 0.000298248 0.000573163 15 1 -0.000397768 0.000014108 0.000051367 16 1 0.001069785 0.000313026 0.000561235 ------------------------------------------------------------------- Cartesian Forces: Max 0.023703459 RMS 0.006714569 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 = 0.000014008 at pt 27 Maximum DWI gradient std dev = 0.018423095 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.58122 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004248 1.216902 -0.192235 2 6 0 1.389038 -0.017330 0.407246 3 6 0 1.132160 -1.198615 -0.182734 4 6 0 -1.130836 -1.199771 -0.183108 5 6 0 -1.389290 -0.018679 0.406604 6 6 0 -1.005323 1.216271 -0.192013 7 1 0 1.270272 2.121913 0.326158 8 1 0 1.571923 -0.006652 1.467689 9 1 0 -1.572903 -0.008413 1.466935 10 1 0 -1.136559 1.291261 -1.258871 11 1 0 -1.271994 2.120571 0.327303 12 1 0 1.135376 1.290880 -1.259180 13 1 0 1.287024 -2.124948 0.336138 14 1 0 1.057927 -1.271267 -1.250500 15 1 0 -1.285148 -2.126102 0.335947 16 1 0 -1.055867 -1.272694 -1.250799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425051 0.000000 3 C 2.418919 1.345175 0.000000 4 C 3.224743 2.845425 2.262996 0.000000 5 C 2.759400 2.778328 2.845572 1.345191 0.000000 6 C 2.009571 2.759320 3.224995 2.419316 1.425087 7 H 1.076358 2.144072 3.362135 4.130164 3.414949 8 H 2.138851 1.076150 2.082802 3.384312 3.145605 9 H 3.300901 3.145809 3.384576 2.082643 1.076160 10 H 2.392968 3.296513 3.536190 2.713400 2.133922 11 H 2.503560 3.414397 4.130023 3.362308 2.143930 12 H 1.077516 2.133714 2.712256 3.535108 3.296016 13 H 3.395158 2.111283 1.072989 2.640382 3.406464 14 H 2.704402 2.104784 1.072806 2.436210 3.209960 15 H 4.086071 3.406357 2.640576 1.072996 2.111177 16 H 3.400400 3.209768 2.435921 1.072801 2.104926 6 7 8 9 10 6 C 0.000000 7 H 2.503403 0.000000 8 H 3.300356 2.434106 0.000000 9 H 2.138716 3.731395 3.144827 0.000000 10 H 1.077512 2.999190 4.056425 3.051159 0.000000 11 H 1.076365 2.542267 3.730070 2.433491 1.795006 12 H 2.393116 1.795024 3.051226 4.056432 2.271935 13 H 4.086263 4.246906 2.418420 3.733311 4.481997 14 H 3.400770 3.747615 3.041709 3.987546 3.373780 15 H 3.395364 4.957409 3.733064 2.417963 3.774108 16 H 2.705277 4.406935 3.987270 3.041679 2.565237 11 12 13 14 15 11 H 0.000000 12 H 3.000124 0.000000 13 H 4.957125 3.773052 0.000000 14 H 4.407104 2.563332 1.816226 0.000000 15 H 4.246702 4.480975 2.572173 2.955936 0.000000 16 H 3.748515 3.372466 2.955308 2.113795 1.816215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5271092 3.7578370 2.3777518 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7778240543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000001 0.000091 0.000112 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724381. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.611651578 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 8.82D-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= 2.74D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 6.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 5.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.38D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.031736481 0.004492765 -0.002910046 2 6 -0.000962565 -0.006293859 0.001574034 3 6 0.027652368 0.001587362 0.000487999 4 6 -0.027664533 0.001590963 0.000448104 5 6 0.000984196 -0.006294904 0.001621460 6 6 0.031726712 0.004478722 -0.002945075 7 1 -0.000545956 -0.000210411 -0.000222924 8 1 0.000395207 -0.000217556 0.000005707 9 1 -0.000389236 -0.000217316 0.000010138 10 1 -0.001205048 0.000329172 0.000417451 11 1 0.000546914 -0.000207737 -0.000235147 12 1 0.001202156 0.000345376 0.000420617 13 1 0.000888307 -0.000031768 0.000032569 14 1 -0.001186464 0.000335018 0.000637740 15 1 -0.000888375 -0.000034296 0.000022233 16 1 0.001182800 0.000348467 0.000635138 ------------------------------------------------------------------- Cartesian Forces: Max 0.031736481 RMS 0.008783252 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 = 0.000014298 at pt 28 Maximum DWI gradient std dev = 0.011104409 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.87180 # 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 0.981185 1.219951 -0.194098 2 6 0 1.388197 -0.021611 0.408374 3 6 0 1.151936 -1.197554 -0.182282 4 6 0 -1.150619 -1.198710 -0.182682 5 6 0 -1.388435 -0.022960 0.407762 6 6 0 -0.982267 1.219313 -0.193899 7 1 0 1.264600 2.120635 0.324568 8 1 0 1.575655 -0.008051 1.467842 9 1 0 -1.576597 -0.009808 1.467119 10 1 0 -1.146025 1.294116 -1.257302 11 1 0 -1.266310 2.119312 0.325623 12 1 0 1.144814 1.293853 -1.257587 13 1 0 1.296270 -2.125594 0.336290 14 1 0 1.048487 -1.268832 -1.247231 15 1 0 -1.294396 -2.126770 0.336021 16 1 0 -1.046450 -1.270157 -1.247545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438787 0.000000 3 C 2.423557 1.336987 0.000000 4 C 3.224072 2.860156 2.302555 0.000000 5 C 2.742656 2.776632 2.860299 1.337000 0.000000 6 C 1.963452 2.742576 3.224315 2.423903 1.438823 7 H 1.077297 2.147444 3.358566 4.136259 3.411820 8 H 2.150216 1.076010 2.077827 3.402127 3.147987 9 H 3.288494 3.148187 3.402375 2.077688 1.076018 10 H 2.379270 3.305737 3.555941 2.714593 2.136794 11 H 2.475923 3.411277 4.136119 3.358725 2.147321 12 H 1.078538 2.136610 2.713566 3.554899 3.305258 13 H 3.401950 2.107224 1.072850 2.667529 3.410839 14 H 2.703268 2.100474 1.072334 2.444228 3.198404 15 H 4.081646 3.410753 2.667700 1.072856 2.107133 16 H 3.379600 3.198193 2.443964 1.072329 2.100594 6 7 8 9 10 6 C 0.000000 7 H 2.475803 0.000000 8 H 3.287974 2.436213 0.000000 9 H 2.150104 3.730497 3.152253 0.000000 10 H 1.078535 2.999426 4.065660 3.050915 0.000000 11 H 1.077303 2.530911 3.729223 2.435661 1.789153 12 H 2.379383 1.789170 3.050990 4.065665 2.290839 13 H 4.081818 4.246363 2.417118 3.742819 4.494303 14 H 3.379990 3.742424 3.039588 3.980440 3.374120 15 H 3.402134 4.958734 3.742618 2.416723 3.776660 16 H 2.704025 4.394310 3.980161 3.039562 2.566225 11 12 13 14 15 11 H 0.000000 12 H 3.000243 0.000000 13 H 4.958444 3.775712 0.000000 14 H 4.394505 2.564515 1.817410 0.000000 15 H 4.246188 4.493328 2.590667 2.954970 0.000000 16 H 3.743220 3.372816 2.954428 2.094938 1.817401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5218866 3.7583597 2.3766854 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7615534641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000084 0.000142 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.617214029 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 6.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036553435 0.004477586 -0.003053640 2 6 -0.001589801 -0.005636884 0.002047838 3 6 0.030946588 0.000936596 0.000115840 4 6 -0.030955336 0.000932947 0.000079264 5 6 0.001609251 -0.005636703 0.002088987 6 6 0.036543514 0.004472013 -0.003085898 7 1 -0.000963542 -0.000230815 -0.000211251 8 1 0.000555172 -0.000132950 0.000007788 9 1 -0.000551360 -0.000132381 0.000011161 10 1 -0.001004326 0.000354256 0.000496575 11 1 0.000965156 -0.000228232 -0.000221253 12 1 0.001000836 0.000367882 0.000498999 13 1 0.001517699 -0.000073232 -0.000034868 14 1 -0.001041982 0.000297201 0.000653197 15 1 -0.001518064 -0.000076289 -0.000044231 16 1 0.001039628 0.000309005 0.000651491 ------------------------------------------------------------------- Cartesian Forces: Max 0.036553435 RMS 0.009935927 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 = 0.000011934 at pt 33 Maximum DWI gradient std dev = 0.007745063 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.16236 # 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 0.957821 1.222562 -0.195827 2 6 0 1.387021 -0.024881 0.409664 3 6 0 1.171514 -1.197059 -0.182162 4 6 0 -1.170202 -1.198219 -0.182583 5 6 0 -1.387248 -0.026229 0.409075 6 6 0 -0.958910 1.221923 -0.195646 7 1 0 1.256168 2.119262 0.323271 8 1 0 1.580167 -0.008542 1.467939 9 1 0 -1.581086 -0.010295 1.467238 10 1 0 -1.152567 1.296784 -1.255006 11 1 0 -1.257866 2.117957 0.324259 12 1 0 1.151331 1.296610 -1.255272 13 1 0 1.309679 -2.126309 0.335810 14 1 0 1.041491 -1.267030 -1.243911 15 1 0 -1.307808 -2.127509 0.335475 16 1 0 -1.039468 -1.268275 -1.244236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451532 0.000000 3 C 2.429078 1.330678 0.000000 4 C 3.223173 2.875216 2.341717 0.000000 5 C 2.724837 2.774269 2.875355 1.330688 0.000000 6 C 1.916731 2.724759 3.223409 2.429383 1.451566 7 H 1.078213 2.149869 3.355684 4.141116 3.405604 8 H 2.161261 1.075881 2.074223 3.421123 3.150723 9 H 3.275938 3.150926 3.421365 2.074101 1.075888 10 H 2.362437 3.311711 3.573738 2.715776 2.138832 11 H 2.445709 3.405066 4.140976 3.355831 2.149760 12 H 1.079516 2.138668 2.714841 3.572723 3.311244 13 H 3.409014 2.104147 1.072795 2.698128 3.418935 14 H 2.702508 2.096815 1.071967 2.454127 3.189158 15 H 4.079011 3.418866 2.698281 1.072799 2.104069 16 H 3.360446 3.188928 2.453878 1.071963 2.096918 6 7 8 9 10 6 C 0.000000 7 H 2.445621 0.000000 8 H 3.275435 2.437784 0.000000 9 H 2.161169 3.727423 3.161254 0.000000 10 H 1.079514 2.994901 4.072609 3.050032 0.000000 11 H 1.078218 2.514034 3.726183 2.437279 1.783113 12 H 2.362520 1.783128 3.050116 4.072612 2.303898 13 H 4.079166 4.245926 2.416571 3.756882 4.506763 14 H 3.360856 3.737529 3.037778 3.975880 3.374486 15 H 3.409181 4.960764 3.756713 2.416228 3.778824 16 H 2.703167 4.382058 3.975589 3.037754 2.567573 11 12 13 14 15 11 H 0.000000 12 H 2.995624 0.000000 13 H 4.960465 3.777961 0.000000 14 H 4.382276 2.566018 1.818187 0.000000 15 H 4.245774 4.505822 2.617487 2.958731 0.000000 16 H 3.738240 3.373182 2.958253 2.080960 1.818179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5162918 3.7586451 2.3754318 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7516918097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000080 0.000158 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623242838 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 7.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.038469804 0.003881746 -0.002878087 2 6 -0.002252367 -0.004379445 0.002299629 3 6 0.032097052 0.000268959 -0.000293169 4 6 -0.032102709 0.000260837 -0.000326622 5 6 0.002268607 -0.004378191 0.002335563 6 6 0.038460478 0.003882632 -0.002906317 7 1 -0.001381885 -0.000236085 -0.000170415 8 1 0.000675259 0.000000296 -0.000003728 9 1 -0.000672897 0.000000966 -0.000001120 10 1 -0.000636383 0.000345250 0.000554664 11 1 0.001383316 -0.000233528 -0.000178776 12 1 0.000633236 0.000356624 0.000556585 13 1 0.002188403 -0.000093286 -0.000117000 14 1 -0.000749249 0.000204940 0.000627905 15 1 -0.002188692 -0.000096808 -0.000125652 16 1 0.000747634 0.000215095 0.000626541 ------------------------------------------------------------------- Cartesian Forces: Max 0.038469804 RMS 0.010352789 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 = 0.000009520 at pt 45 Maximum DWI gradient std dev = 0.005991826 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.45291 # 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 0.934461 1.224650 -0.197369 2 6 0 1.385477 -0.027226 0.411027 3 6 0 1.190978 -1.196967 -0.182310 4 6 0 -1.189669 -1.198133 -0.182751 5 6 0 -1.385695 -0.028573 0.410460 6 6 0 -0.935555 1.224014 -0.197204 7 1 0 1.245105 2.117833 0.322326 8 1 0 1.585306 -0.008010 1.467905 9 1 0 -1.586212 -0.009758 1.467220 10 1 0 -1.156082 1.299244 -1.252174 11 1 0 -1.246794 2.116546 0.323258 12 1 0 1.154825 1.299144 -1.252427 13 1 0 1.327602 -2.126980 0.334724 14 1 0 1.037018 -1.266013 -1.240653 15 1 0 -1.325732 -2.128207 0.334329 16 1 0 -1.035004 -1.267190 -1.240987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463132 0.000000 3 C 2.435212 1.325961 0.000000 4 C 3.222114 2.890497 2.380648 0.000000 5 C 2.706132 2.771172 2.890634 1.325969 0.000000 6 C 1.870016 2.706055 3.222346 2.435482 1.463166 7 H 1.079054 2.151477 3.353429 4.144739 3.396460 8 H 2.171678 1.075775 2.071792 3.441155 3.153643 9 H 3.263191 3.153852 3.441395 2.071686 1.075780 10 H 2.342765 3.314405 3.589480 2.716925 2.140133 11 H 2.413381 3.395926 4.144599 3.353566 2.151380 12 H 1.080397 2.139986 2.716069 3.588489 3.313950 13 H 3.416300 2.101936 1.072807 2.732617 3.430893 14 H 2.702289 2.093816 1.071710 2.466151 3.182290 15 H 4.078336 3.430839 2.732756 1.072811 2.101869 16 H 3.343232 3.182041 2.465913 1.071706 2.093903 6 7 8 9 10 6 C 0.000000 7 H 2.413318 0.000000 8 H 3.262700 2.438708 0.000000 9 H 2.171601 3.722068 3.171519 0.000000 10 H 1.080395 2.985773 4.077125 3.048541 0.000000 11 H 1.079058 2.491900 3.720853 2.438241 1.777132 12 H 2.342824 1.777146 3.048634 4.077130 2.310906 13 H 4.078478 4.245633 2.416722 3.775645 4.519507 14 H 3.343660 3.733178 3.036360 3.973926 3.374961 15 H 3.416452 4.963689 3.775497 2.416426 3.780634 16 H 2.702863 4.370495 3.973620 3.036338 2.569312 11 12 13 14 15 11 H 0.000000 12 H 2.986420 0.000000 13 H 4.963382 3.779845 0.000000 14 H 4.370735 2.567888 1.818658 0.000000 15 H 4.245501 4.518594 2.653335 2.967581 0.000000 16 H 3.733816 3.373655 2.967155 2.072022 1.818652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5109931 3.7582044 2.3739541 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7531499720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000080 0.000162 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629381586 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 7.14D-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= 2.32D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037958800 0.002951364 -0.002489614 2 6 -0.002857737 -0.003010637 0.002313950 3 6 0.031855140 -0.000183665 -0.000620580 4 6 -0.031858369 -0.000194439 -0.000651105 5 6 0.002870653 -0.003008448 0.002345278 6 6 0.037950489 0.002956704 -0.002513224 7 1 -0.001703540 -0.000232448 -0.000115428 8 1 0.000745623 0.000149228 -0.000028394 9 1 -0.000744248 0.000149877 -0.000026369 10 1 -0.000230301 0.000316062 0.000575750 11 1 0.001704461 -0.000229936 -0.000122459 12 1 0.000227839 0.000325422 0.000577300 13 1 0.002812898 -0.000079145 -0.000194546 14 1 -0.000403650 0.000082292 0.000576621 15 1 -0.002813007 -0.000083067 -0.000202569 16 1 0.000402550 0.000090835 0.000575390 ------------------------------------------------------------------- Cartesian Forces: Max 0.037958800 RMS 0.010218483 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= -0.0018597048 Current lowest Hessian eigenvalue = 0.0005952798 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007356 at pt 33 Maximum DWI gradient std dev = 0.004785475 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.74347 # 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 0.911459 1.226166 -0.198688 2 6 0 1.383559 -0.028781 0.412386 3 6 0 1.210495 -1.197102 -0.182664 4 6 0 -1.209187 -1.198275 -0.183123 5 6 0 -1.383770 -0.030126 0.411836 6 6 0 -0.912558 1.225533 -0.198536 7 1 0 1.231898 2.116337 0.321755 8 1 0 1.590933 -0.006406 1.467664 9 1 0 -1.591832 -0.008150 1.466992 10 1 0 -1.156791 1.301487 -1.248998 11 1 0 -1.233582 2.115068 0.322639 12 1 0 1.155518 1.301449 -1.249240 13 1 0 1.350267 -2.127424 0.333097 14 1 0 1.035026 -1.265892 -1.237515 15 1 0 -1.348398 -2.128681 0.332646 16 1 0 -1.033018 -1.267011 -1.237857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473492 0.000000 3 C 2.441701 1.322502 0.000000 4 C 3.221070 2.905973 2.419682 0.000000 5 C 2.686835 2.767328 2.906109 1.322508 0.000000 6 C 1.824017 2.686760 3.221298 2.441940 1.473524 7 H 1.079791 2.152381 3.351683 4.147343 3.384839 8 H 2.181203 1.075693 2.070283 3.462127 3.156611 9 H 3.250306 3.156828 3.462370 2.070191 1.075698 10 H 2.320880 3.314089 3.603340 2.718022 2.140813 11 H 2.379733 3.384311 4.147205 3.351810 2.152293 12 H 1.081153 2.140681 2.717234 3.602368 3.313645 13 H 3.423728 2.100405 1.072868 2.771391 3.446711 14 H 2.702735 2.091433 1.071556 2.480485 3.177742 15 H 4.079738 3.446669 2.771519 1.072872 2.100347 16 H 3.328181 3.177476 2.480256 1.071552 2.091506 6 7 8 9 10 6 C 0.000000 7 H 2.379690 0.000000 8 H 3.249825 2.438863 0.000000 9 H 2.181140 3.714628 3.182765 0.000000 10 H 1.081152 2.972723 4.079317 3.046475 0.000000 11 H 1.079793 2.465480 3.713437 2.438429 1.771399 12 H 2.320922 1.771412 3.046578 4.079325 2.312309 13 H 4.079869 4.245427 2.417412 3.799077 4.532747 14 H 3.328626 3.729551 3.035346 3.974500 3.375740 15 H 3.423867 4.967719 3.798945 2.417158 3.782111 16 H 2.703234 4.359963 3.974177 3.035327 2.571502 11 12 13 14 15 11 H 0.000000 12 H 2.973311 0.000000 13 H 4.967406 3.781387 0.000000 14 H 4.360223 2.570193 1.818911 0.000000 15 H 4.245314 4.531859 2.698665 2.981697 0.000000 16 H 3.730124 3.374434 2.981318 2.068044 1.818906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5066330 3.7562589 2.3720908 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7672651706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000084 0.000156 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.635368372 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 6.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 2.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035457936 0.001898444 -0.001991798 2 6 -0.003312840 -0.001800177 0.002139869 3 6 0.030773612 -0.000362346 -0.000831235 4 6 -0.030775091 -0.000374630 -0.000859024 5 6 0.003322721 -0.001797246 0.002166957 6 6 0.035450824 0.001906424 -0.002010608 7 1 -0.001864083 -0.000228534 -0.000058542 8 1 0.000768282 0.000287148 -0.000061369 9 1 -0.000767560 0.000287698 -0.000059796 10 1 0.000117252 0.000274201 0.000560143 11 1 0.001864445 -0.000226133 -0.000064424 12 1 -0.000118985 0.000281782 0.000561392 13 1 0.003330158 -0.000025404 -0.000255389 14 1 -0.000066507 -0.000049317 0.000513901 15 1 -0.003330097 -0.000029613 -0.000262793 16 1 0.000065808 -0.000042298 0.000512716 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457936 RMS 0.009677011 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 = 0.000005802 at pt 33 Maximum DWI gradient std dev = 0.003972323 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 2.03403 # 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 0.889234 1.227084 -0.199765 2 6 0 1.381293 -0.029684 0.413681 3 6 0 1.230324 -1.197305 -0.183174 4 6 0 -1.229017 -1.198487 -0.183651 5 6 0 -1.381499 -0.031027 0.413148 6 6 0 -0.890337 1.226457 -0.199624 7 1 0 1.217294 2.114714 0.321559 8 1 0 1.596936 -0.003742 1.467158 9 1 0 -1.597831 -0.005482 1.466497 10 1 0 -1.155175 1.303486 -1.245644 11 1 0 -1.218976 2.113462 0.322401 12 1 0 1.153890 1.303501 -1.245876 13 1 0 1.377887 -2.127401 0.331017 14 1 0 1.035455 -1.266751 -1.234508 15 1 0 -1.376016 -2.128692 0.330510 16 1 0 -1.033451 -1.267821 -1.234859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482533 0.000000 3 C 2.448322 1.319988 0.000000 4 C 3.220348 2.921750 2.459341 0.000000 5 C 2.667346 2.762792 2.921887 1.319993 0.000000 6 C 1.779571 2.667272 3.220574 2.448533 1.482564 7 H 1.080411 2.152633 3.350284 4.149334 3.371397 8 H 2.189613 1.075634 2.069443 3.484048 3.159550 9 H 3.237459 3.159776 3.484295 2.069365 1.075637 10 H 2.297674 3.311249 3.615716 2.719034 2.140967 11 H 2.345821 3.370877 4.149200 3.350402 2.152553 12 H 1.081772 2.140847 2.718310 3.614762 3.310819 13 H 3.431193 2.099348 1.072961 2.814909 3.466372 14 H 2.703940 2.089609 1.071494 2.497357 3.175444 15 H 4.083355 3.466339 2.815024 1.072964 2.099299 16 H 3.315522 3.175162 2.497136 1.071490 2.089670 6 7 8 9 10 6 C 0.000000 7 H 2.345792 0.000000 8 H 3.236986 2.438111 0.000000 9 H 2.189562 3.705542 3.194767 0.000000 10 H 1.081772 2.956826 4.079492 3.043854 0.000000 11 H 1.080413 2.436270 3.704374 2.437706 1.766040 12 H 2.297704 1.766052 3.043966 4.079506 2.309064 13 H 4.083477 4.245165 2.418414 3.827107 4.546784 14 H 3.315984 3.726757 3.034708 3.977489 3.377144 15 H 3.431320 4.973111 3.826987 2.418199 3.783236 16 H 2.704370 4.350842 3.977150 3.034690 2.574209 11 12 13 14 15 11 H 0.000000 12 H 2.957368 0.000000 13 H 4.972796 3.782573 0.000000 14 H 4.351123 2.573005 1.819023 0.000000 15 H 4.245068 4.545918 2.753903 3.001235 0.000000 16 H 3.727272 3.375837 3.000899 2.068905 1.819019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037688 3.7516781 2.3695232 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7895168871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000091 0.000144 Rot= 1.000000 -0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.641005969 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 6.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.031340962 0.000880078 -0.001467662 2 6 -0.003532120 -0.000858421 0.001850181 3 6 0.029203534 -0.000307843 -0.000934782 4 6 -0.029203834 -0.000320916 -0.000960024 5 6 0.003539398 -0.000855004 0.001873278 6 6 0.031335073 0.000889086 -0.001481799 7 1 -0.001839322 -0.000228736 -0.000007747 8 1 0.000750321 0.000395772 -0.000095463 9 1 -0.000750006 0.000396171 -0.000094243 10 1 0.000351311 0.000222377 0.000514484 11 1 0.001839234 -0.000226534 -0.000012589 12 1 -0.000352430 0.000228413 0.000515470 13 1 0.003702825 0.000065626 -0.000294625 14 1 0.000232599 -0.000173472 0.000449041 15 1 -0.003702649 0.000061265 -0.000301382 16 1 -0.000232970 -0.000167863 0.000447861 ------------------------------------------------------------------- Cartesian Forces: Max 0.031340962 RMS 0.008837121 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 = 0.000004732 at pt 33 Maximum DWI gradient std dev = 0.003552220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.32459 # 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 0.868316 1.227402 -0.200592 2 6 0 1.378757 -0.030070 0.414882 3 6 0 1.250815 -1.197442 -0.183807 4 6 0 -1.249508 -1.198633 -0.184301 5 6 0 -1.378958 -0.031411 0.414364 6 6 0 -0.869422 1.226782 -0.200460 7 1 0 1.202227 2.112880 0.321724 8 1 0 1.603235 -0.000069 1.466359 9 1 0 -1.604128 -0.001807 1.465707 10 1 0 -1.151890 1.305179 -1.242255 11 1 0 -1.203911 2.111645 0.322529 12 1 0 1.150597 1.305240 -1.242480 13 1 0 1.410727 -2.126621 0.328578 14 1 0 1.038328 -1.268664 -1.231622 15 1 0 -1.408855 -2.127950 0.328015 16 1 0 -1.036326 -1.269690 -1.231982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490166 0.000000 3 C 2.454883 1.318163 0.000000 4 C 3.220417 2.938083 2.500323 0.000000 5 C 2.648210 2.757716 2.938221 1.318167 0.000000 6 C 1.737738 2.648137 3.220643 2.455068 1.490195 7 H 1.080918 2.152226 3.349052 4.151286 3.356945 8 H 2.196706 1.075591 2.069045 3.507046 3.162460 9 H 3.224978 3.162695 3.507298 2.068979 1.075593 10 H 2.274278 3.306534 3.627177 2.719903 2.140658 11 H 2.312935 3.356434 4.151158 3.349163 2.152153 12 H 1.082253 2.140551 2.719237 3.626241 3.306117 13 H 3.438561 2.098570 1.073073 2.863749 3.489930 14 H 2.705969 2.088296 1.071513 2.517137 3.175427 15 H 4.089415 3.489903 2.863852 1.073075 2.098529 16 H 3.305585 3.175129 2.516923 1.071509 2.088346 6 7 8 9 10 6 C 0.000000 7 H 2.312915 0.000000 8 H 3.224513 2.436299 0.000000 9 H 2.196665 3.695433 3.207363 0.000000 10 H 1.082253 2.939435 4.078109 3.040689 0.000000 11 H 1.080918 2.406139 3.694287 2.435921 1.761148 12 H 2.274299 1.761159 3.040810 4.078132 2.302486 13 H 4.089532 4.244631 2.419469 3.859696 4.561993 14 H 3.306063 3.724861 3.034395 3.982849 3.379621 15 H 3.438676 4.980203 3.859583 2.419289 3.783934 16 H 2.706338 4.343605 3.982495 3.034379 2.577482 11 12 13 14 15 11 H 0.000000 12 H 2.939940 0.000000 13 H 4.979887 3.783327 0.000000 14 H 4.343905 2.576375 1.819064 0.000000 15 H 4.244549 4.561145 2.819582 3.026474 0.000000 16 H 3.725322 3.378314 3.026177 2.074654 1.819060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5028589 3.7429068 2.3657447 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8075482832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000099 0.000129 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.646147074 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.025987739 0.000005801 -0.000978881 2 6 -0.003441639 -0.000211985 0.001516832 3 6 0.027344861 -0.000098869 -0.000954694 4 6 -0.027344414 -0.000112246 -0.000977571 5 6 0.003446778 -0.000208408 0.001536133 6 6 0.025982985 0.000014465 -0.000988705 7 1 -0.001642049 -0.000231078 0.000032080 8 1 0.000700123 0.000463864 -0.000122879 9 1 -0.000700034 0.000464077 -0.000121928 10 1 0.000454195 0.000161736 0.000445834 11 1 0.001641689 -0.000229158 0.000028205 12 1 -0.000454881 0.000166447 0.000446574 13 1 0.003908419 0.000185578 -0.000312764 14 1 0.000485359 -0.000277883 0.000385892 15 1 -0.003908192 0.000181212 -0.000318827 16 1 -0.000485461 -0.000273554 0.000384699 ------------------------------------------------------------------- Cartesian Forces: Max 0.027344861 RMS 0.007796604 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 = 0.000003914 at pt 29 Maximum DWI gradient std dev = 0.003542426 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 2.61510 # 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 0.849404 1.227131 -0.201173 2 6 0 1.376110 -0.030063 0.415978 3 6 0 1.272367 -1.197396 -0.184545 4 6 0 -1.271059 -1.198598 -0.185057 5 6 0 -1.376307 -0.031401 0.415474 6 6 0 -0.850514 1.226518 -0.201048 7 1 0 1.187777 2.110765 0.322218 8 1 0 1.609759 0.004503 1.465282 9 1 0 -1.610652 0.002766 1.464639 10 1 0 -1.147718 1.306456 -1.238978 11 1 0 -1.189465 2.109547 0.322990 12 1 0 1.146419 1.306557 -1.239196 13 1 0 1.449037 -2.124757 0.325877 14 1 0 1.043830 -1.271681 -1.228856 15 1 0 -1.447162 -2.126127 0.325259 16 1 0 -1.041828 -1.272671 -1.229227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496273 0.000000 3 C 2.461201 1.316836 0.000000 4 C 3.221923 2.955371 2.543426 0.000000 5 C 2.630199 2.752417 2.955510 1.316839 0.000000 6 C 1.699918 2.630127 3.222151 2.461362 1.496301 7 H 1.081315 2.151140 3.347820 4.153924 3.342468 8 H 2.202279 1.075559 2.068895 3.531315 3.165434 9 H 3.213390 3.165677 3.531571 2.068840 1.075561 10 H 2.252072 3.300737 3.638395 2.720526 2.139936 11 H 2.282628 3.341968 4.153803 3.347924 2.151074 12 H 1.082598 2.139840 2.719914 3.637474 3.300336 13 H 3.445649 2.097898 1.073191 2.918517 3.517490 14 H 2.708874 2.087463 1.071602 2.540387 3.177921 15 H 4.098254 3.517467 2.918608 1.073193 2.097865 16 H 3.298888 3.177608 2.540181 1.071599 2.087504 6 7 8 9 10 6 C 0.000000 7 H 2.282614 0.000000 8 H 3.212930 2.433311 0.000000 9 H 2.202246 3.685103 3.220411 0.000000 10 H 1.082598 2.922119 4.075755 3.037014 0.000000 11 H 1.081316 2.377242 3.683978 2.432958 1.756827 12 H 2.252088 1.756837 3.037142 4.075787 2.294137 13 H 4.098368 4.243573 2.420294 3.896771 4.578769 14 H 3.299383 3.723908 3.034354 3.990665 3.383752 15 H 3.445753 4.989405 3.896665 2.420145 3.784063 16 H 2.709188 4.338866 3.990296 3.034339 2.581318 11 12 13 14 15 11 H 0.000000 12 H 2.922597 0.000000 13 H 4.989091 3.783509 0.000000 14 H 4.339186 2.580299 1.819100 0.000000 15 H 4.243506 4.577937 2.896199 3.057841 0.000000 16 H 3.724322 3.382446 3.057581 2.085658 1.819096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5042521 3.7279423 2.3600482 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7994654049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000107 0.000111 Rot= 1.000000 0.000008 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650697690 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-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= 1.97D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 8.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019908921 -0.000652232 -0.000570499 2 6 -0.002988929 0.000150924 0.001200234 3 6 0.025303620 0.000180718 -0.000912896 4 6 -0.025302723 0.000167404 -0.000933571 5 6 0.002992379 0.000154275 0.001215932 6 6 0.019905138 -0.000644930 -0.000576555 7 1 -0.001317492 -0.000228888 0.000057365 8 1 0.000626361 0.000485635 -0.000136262 9 1 -0.000626370 0.000485646 -0.000135512 10 1 0.000438687 0.000094885 0.000360826 11 1 0.001317042 -0.000227309 0.000054401 12 1 -0.000439123 0.000098468 0.000361326 13 1 0.003932973 0.000320592 -0.000313531 14 1 0.000693950 -0.000352373 0.000324403 15 1 -0.003932750 0.000316369 -0.000318852 16 1 -0.000693842 -0.000349185 0.000323191 ------------------------------------------------------------------- Cartesian Forces: Max 0.025303620 RMS 0.006670042 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 = 0.000003036 at pt 28 Maximum DWI gradient std dev = 0.003934383 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.90552 # 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 0.833356 1.226314 -0.201526 2 6 0 1.373647 -0.029794 0.416985 3 6 0 1.295308 -1.197076 -0.185378 4 6 0 -1.293999 -1.198291 -0.185909 5 6 0 -1.373842 -0.031129 0.416495 6 6 0 -0.834470 1.225706 -0.201405 7 1 0 1.175097 2.108366 0.322964 8 1 0 1.616407 0.009759 1.464017 9 1 0 -1.617300 0.008021 1.463381 10 1 0 -1.143508 1.307157 -1.235986 11 1 0 -1.176790 2.107163 0.323707 12 1 0 1.142205 1.307293 -1.236201 13 1 0 1.492710 -2.121492 0.323030 14 1 0 1.052317 -1.275780 -1.226252 15 1 0 -1.490832 -2.122908 0.322356 16 1 0 -1.050312 -1.276739 -1.226636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500759 0.000000 3 C 2.467079 1.315875 0.000000 4 C 3.225615 2.974088 2.589307 0.000000 5 C 2.614352 2.747489 2.974230 1.315877 0.000000 6 C 1.667826 2.614281 3.225846 2.467219 1.500785 7 H 1.081616 2.149416 3.346462 4.158048 3.329155 8 H 2.206174 1.075533 2.068830 3.556979 3.168684 9 H 3.203415 3.168933 3.557239 2.068784 1.075535 10 H 2.232630 3.294818 3.650039 2.720769 2.138868 11 H 2.256647 3.328666 4.157936 3.346561 2.149356 12 H 1.082819 2.138783 2.720209 3.649131 3.294430 13 H 3.452203 2.097189 1.073308 2.979441 3.549010 14 H 2.712651 2.087094 1.071754 2.567785 3.183397 15 H 4.110181 3.548989 2.979519 1.073309 2.097162 16 H 3.296108 3.183070 2.567586 1.071751 2.087126 6 7 8 9 10 6 C 0.000000 7 H 2.256637 0.000000 8 H 3.202960 2.429177 0.000000 9 H 2.206148 3.675524 3.233707 0.000000 10 H 1.082819 2.906577 4.073130 3.032955 0.000000 11 H 1.081616 2.351887 3.674419 2.428848 1.753214 12 H 2.232645 1.753224 3.033090 4.073170 2.285713 13 H 4.110296 4.241765 2.420616 3.937942 4.597370 14 H 3.296621 3.723921 3.034527 4.001140 3.390178 15 H 3.452297 5.001085 3.937841 2.420494 3.783439 16 H 2.712917 4.337354 4.000759 3.034514 2.585594 11 12 13 14 15 11 H 0.000000 12 H 2.907033 0.000000 13 H 5.000775 3.782938 0.000000 14 H 4.337694 2.584655 1.819189 0.000000 15 H 4.241713 4.596549 2.983543 3.095710 0.000000 16 H 3.724292 3.388870 3.095486 2.102629 1.819186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5081282 3.7045904 2.3516055 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7344675934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000113 0.000089 Rot= 1.000000 0.000026 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654632058 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 5.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.013852103 -0.001060447 -0.000272837 2 6 -0.002174092 0.000269310 0.000943744 3 6 0.023144428 0.000456806 -0.000827144 4 6 -0.023143276 0.000443863 -0.000845761 5 6 0.002176277 0.000272032 0.000956077 6 6 0.013849081 -0.001054982 -0.000275815 7 1 -0.000938607 -0.000215150 0.000065129 8 1 0.000538857 0.000461519 -0.000130090 9 1 -0.000538882 0.000461333 -0.000129480 10 1 0.000342920 0.000027729 0.000268176 11 1 0.000938209 -0.000213931 0.000063006 12 1 -0.000343252 0.000030352 0.000268450 13 1 0.003773757 0.000449654 -0.000301481 14 1 0.000862145 -0.000388002 0.000262642 15 1 -0.003773570 0.000445712 -0.000306025 16 1 -0.000861892 -0.000385798 0.000261408 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144428 RMS 0.005599169 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 = 0.000001977 at pt 33 Maximum DWI gradient std dev = 0.004632002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 3.19582 # 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 0.820915 1.225036 -0.201693 2 6 0 1.371823 -0.029408 0.417939 3 6 0 1.319696 -1.196419 -0.186288 4 6 0 -1.318386 -1.197648 -0.186838 5 6 0 -1.372016 -0.030740 0.417460 6 6 0 -0.822031 1.224434 -0.201573 7 1 0 1.165153 2.105790 0.323799 8 1 0 1.623010 0.015324 1.462750 9 1 0 -1.623904 0.013583 1.462121 10 1 0 -1.140016 1.307124 -1.233467 11 1 0 -1.166850 2.104601 0.324519 12 1 0 1.138708 1.307289 -1.233680 13 1 0 1.540725 -2.116658 0.320175 14 1 0 1.064175 -1.280742 -1.223927 15 1 0 -1.538843 -2.118124 0.319446 16 1 0 -1.062166 -1.281677 -1.224326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503687 0.000000 3 C 2.472340 1.315189 0.000000 4 C 3.232062 2.994622 2.638082 0.000000 5 C 2.601782 2.743838 2.994767 1.315190 0.000000 6 C 1.642946 2.601713 3.232299 2.472461 1.503711 7 H 1.081836 2.147242 3.344945 4.164303 3.318247 8 H 2.208423 1.075512 2.068731 3.583888 3.172528 9 H 3.195784 3.172782 3.584151 2.068692 1.075513 10 H 2.217328 3.289801 3.662581 2.720502 2.137584 11 H 2.236458 3.317768 4.164201 3.345041 2.147188 12 H 1.082938 2.137509 2.719989 3.661679 3.289426 13 H 3.457947 2.096354 1.073405 3.045678 3.583933 14 H 2.717179 2.087153 1.071959 2.599818 3.192441 15 H 4.125138 3.583910 3.045743 1.073406 2.096332 16 H 3.297785 3.192102 2.599627 1.071956 2.087178 6 7 8 9 10 6 C 0.000000 7 H 2.236449 0.000000 8 H 3.195332 2.424230 0.000000 9 H 2.208402 3.667690 3.246915 0.000000 10 H 1.082939 2.894261 4.070952 3.028794 0.000000 11 H 1.081835 2.332004 3.666602 2.423922 1.750431 12 H 2.217343 1.750441 3.028936 4.071001 2.278724 13 H 4.125256 4.239120 2.420248 3.982065 4.617625 14 H 3.298316 3.724816 3.034851 4.014462 3.399353 15 H 3.458030 5.015283 3.981967 2.420147 3.781921 16 H 2.717404 4.339652 4.014071 3.034839 2.589988 11 12 13 14 15 11 H 0.000000 12 H 2.894700 0.000000 13 H 5.014979 3.781467 0.000000 14 H 4.340013 2.589122 1.819370 0.000000 15 H 4.239082 4.616810 3.079569 3.139891 0.000000 16 H 3.725153 3.398041 3.139701 2.126342 1.819367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5143767 3.6713268 2.3397667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5812054301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000117 0.000062 Rot= 1.000000 0.000046 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724449. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657998524 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.008699551 -0.001240313 -0.000094820 2 6 -0.001100908 0.000218026 0.000766295 3 6 0.020933669 0.000678721 -0.000716239 4 6 -0.020932382 0.000666405 -0.000732938 5 6 0.001102205 0.000219803 0.000775588 6 6 0.008697077 -0.001236505 -0.000095483 7 1 -0.000590518 -0.000188143 0.000054713 8 1 0.000449178 0.000401528 -0.000103719 9 1 -0.000449175 0.000401180 -0.000103204 10 1 0.000221365 -0.000031309 0.000180673 11 1 0.000590249 -0.000187250 0.000053335 12 1 -0.000221683 -0.000029502 0.000180743 13 1 0.003453984 0.000544546 -0.000279341 14 1 0.000989384 -0.000379792 0.000199379 15 1 -0.003453837 0.000540993 -0.000283116 16 1 -0.000989056 -0.000378388 0.000198135 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933669 RMS 0.004710520 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 = 0.000000893 at pt 26 Maximum DWI gradient std dev = 0.005443591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29022 NET REACTION COORDINATE UP TO THIS POINT = 3.48604 # 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 0.812189 1.223419 -0.201738 2 6 0 1.371125 -0.029039 0.418888 3 6 0 1.345224 -1.195411 -0.187245 4 6 0 -1.343912 -1.196655 -0.187816 5 6 0 -1.371317 -0.030370 0.418420 6 6 0 -0.813308 1.222821 -0.201618 7 1 0 1.158248 2.103231 0.324475 8 1 0 1.629367 0.020738 1.461736 9 1 0 -1.630260 0.018989 1.461114 10 1 0 -1.137614 1.306279 -1.231540 11 1 0 -1.159948 2.102053 0.325179 12 1 0 1.136301 1.306466 -1.231753 13 1 0 1.591003 -2.110398 0.317450 14 1 0 1.079571 -1.286089 -1.222053 15 1 0 -1.589118 -2.111914 0.316668 16 1 0 -1.077557 -1.287008 -1.222469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505403 0.000000 3 C 2.476909 1.314721 0.000000 4 C 3.241254 3.017092 2.689137 0.000000 5 C 2.593122 2.742443 3.017242 1.314722 0.000000 6 C 1.625497 2.593055 3.241499 2.477014 1.505426 7 H 1.082001 2.144949 3.343330 4.172828 3.310555 8 H 2.209382 1.075499 2.068549 3.611572 3.177298 9 H 3.190813 3.177555 3.611837 2.068516 1.075500 10 H 2.206601 3.286451 3.676070 2.719670 2.136262 11 H 2.222378 3.310086 4.172738 3.343424 2.144901 12 H 1.082994 2.136196 2.719198 3.675171 3.286084 13 H 3.462723 2.095398 1.073464 3.115116 3.621057 14 H 2.722163 2.087550 1.072204 2.636459 3.205438 15 H 4.142399 3.621029 3.115167 1.073465 2.095380 16 H 3.303827 3.205087 2.636275 1.072202 2.087570 6 7 8 9 10 6 C 0.000000 7 H 2.222370 0.000000 8 H 3.190362 2.419110 0.000000 9 H 2.209366 3.662211 3.259627 0.000000 10 H 1.082995 2.885705 4.069709 3.024930 0.000000 11 H 1.082000 2.318197 3.661136 2.418821 1.748465 12 H 2.206615 1.748474 3.025078 4.069765 2.273915 13 H 4.142523 4.235799 2.419215 4.027257 4.638794 14 H 3.304377 3.726316 3.035259 4.030608 3.411213 15 H 3.462796 5.031454 4.027161 2.419132 3.779531 16 H 2.722353 4.345754 4.030210 3.035248 2.593998 11 12 13 14 15 11 H 0.000000 12 H 2.886132 0.000000 13 H 5.031157 3.779120 0.000000 14 H 4.346134 2.593194 1.819648 0.000000 15 H 4.235774 4.637978 3.180121 3.189286 0.000000 16 H 3.726625 3.409891 3.189128 2.157128 1.819645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5225840 3.6284056 2.3244863 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3245708252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000121 0.000029 Rot= 1.000000 0.000063 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660891753 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 5.13D-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= 1.90D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.12D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.58D-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 -0.005033357 -0.001273630 -0.000015366 2 6 0.000015831 0.000099235 0.000658044 3 6 0.018752669 0.000833853 -0.000602703 4 6 -0.018751327 0.000822337 -0.000617633 5 6 -0.000015125 0.000099960 0.000664720 6 6 0.005031267 -0.001270838 -0.000014419 7 1 -0.000334768 -0.000153975 0.000030695 8 1 0.000367487 0.000325284 -0.000064442 9 1 -0.000367446 0.000324831 -0.000064000 10 1 0.000122334 -0.000075649 0.000110864 11 1 0.000334644 -0.000153339 0.000029946 12 1 -0.000122674 -0.000074535 0.000110766 13 1 0.003033529 0.000581874 -0.000247846 14 1 0.001071281 -0.000332486 0.000136761 15 1 -0.003033401 0.000578763 -0.000250917 16 1 -0.001070945 -0.000331684 0.000135530 ------------------------------------------------------------------- Cartesian Forces: Max 0.018752669 RMS 0.004038241 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 = 0.000000174 at pt 21 Maximum DWI gradient std dev = 0.006152369 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29028 NET REACTION COORDINATE UP TO THIS POINT = 3.77633 # 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 0.806498 1.221549 -0.201731 2 6 0 1.371853 -0.028761 0.419877 3 6 0 1.371442 -1.194070 -0.188220 4 6 0 -1.370128 -1.195331 -0.188811 5 6 0 -1.372045 -0.030091 0.419417 6 6 0 -0.807620 1.220955 -0.201608 7 1 0 1.153863 2.100846 0.324757 8 1 0 1.635319 0.025663 1.461184 9 1 0 -1.636211 0.023906 1.460569 10 1 0 -1.136162 1.304658 -1.230196 11 1 0 -1.155564 2.099678 0.325452 12 1 0 1.134843 1.304859 -1.230411 13 1 0 1.641278 -2.103128 0.314937 14 1 0 1.098341 -1.291214 -1.220780 15 1 0 -1.639388 -2.104694 0.314105 16 1 0 -1.096321 -1.292122 -1.221215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506419 0.000000 3 C 2.480839 1.314430 0.000000 4 C 3.252564 3.041356 2.741570 0.000000 5 C 2.588141 2.743898 3.041511 1.314431 0.000000 6 C 1.614118 2.588076 3.252820 2.480930 1.506440 7 H 1.082135 2.142847 3.341700 4.183188 3.306064 8 H 2.209609 1.075499 2.068312 3.639508 3.183178 9 H 3.188168 3.183436 3.639773 2.068283 1.075499 10 H 2.199676 3.284948 3.690180 2.718302 2.135045 11 H 2.213305 3.305602 4.183108 3.341794 2.142804 12 H 1.083021 2.134986 2.717864 3.689276 3.284587 13 H 3.466595 2.094421 1.073482 3.185345 3.659032 14 H 2.727199 2.088145 1.072474 2.677217 3.222341 15 H 4.160809 3.658997 3.185382 1.073483 2.094407 16 H 3.313398 3.221979 2.677041 1.072472 2.088162 6 7 8 9 10 6 C 0.000000 7 H 2.213297 0.000000 8 H 3.187719 2.414467 0.000000 9 H 2.209598 3.658997 3.271530 0.000000 10 H 1.083022 2.880279 4.069454 3.021686 0.000000 11 H 1.082133 2.309427 3.657930 2.414195 1.747133 12 H 2.199690 1.747143 3.021838 4.069515 2.271005 13 H 4.160943 4.232147 2.417782 4.071693 4.659894 14 H 3.313969 3.727981 3.035695 4.049314 3.425149 15 H 3.466660 5.048656 4.071599 2.417711 3.776477 16 H 2.727361 4.354950 4.048911 3.035684 2.597101 11 12 13 14 15 11 H 0.000000 12 H 2.880697 0.000000 13 H 5.048367 3.776103 0.000000 14 H 4.355350 2.596347 1.820003 0.000000 15 H 4.232134 4.659070 3.280666 3.242341 0.000000 16 H 3.728270 3.423811 3.242213 2.194662 1.820000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323122 3.5778448 2.3063917 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9747639608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000127 -0.000008 Rot= 1.000000 0.000074 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663404726 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 5.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 7.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002809473 -0.001257345 0.000005514 2 6 0.000951315 -0.000005922 0.000592463 3 6 0.016674096 0.000940918 -0.000503780 4 6 -0.016672764 0.000930281 -0.000517108 5 6 -0.000950996 -0.000006127 0.000596994 6 6 0.002807682 -0.001254902 0.000007553 7 1 -0.000181160 -0.000121694 0.000001932 8 1 0.000297408 0.000252402 -0.000024112 9 1 -0.000297338 0.000251904 -0.000023737 10 1 0.000064481 -0.000104664 0.000063014 11 1 0.000181166 -0.000121241 0.000001699 12 1 -0.000064849 -0.000104135 0.000062786 13 1 0.002588150 0.000562695 -0.000209896 14 1 0.001106659 -0.000261285 0.000080121 15 1 -0.002588015 0.000560021 -0.000212372 16 1 -0.001106361 -0.000260904 0.000078929 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674096 RMS 0.003526327 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 = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006526095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 4.06675 # 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 0.802854 1.219436 -0.201717 2 6 0 1.374009 -0.028576 0.420934 3 6 0 1.398001 -1.192408 -0.189193 4 6 0 -1.396684 -1.193686 -0.189806 5 6 0 -1.374201 -0.029907 0.420481 6 6 0 -0.803979 1.218845 -0.201591 7 1 0 1.151113 2.098681 0.324510 8 1 0 1.640761 0.029990 1.461195 9 1 0 -1.641651 0.028223 1.460586 10 1 0 -1.135259 1.302340 -1.229336 11 1 0 -1.152812 2.097520 0.325205 12 1 0 1.133932 1.302546 -1.229558 13 1 0 1.690033 -2.095300 0.312654 14 1 0 1.120126 -1.295605 -1.220184 15 1 0 -1.688138 -2.096914 0.311774 16 1 0 -1.118101 -1.296507 -1.220641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507132 0.000000 3 C 2.484219 1.314281 0.000000 4 C 3.265159 3.067121 2.794686 0.000000 5 C 2.586031 2.748211 3.067281 1.314282 0.000000 6 C 1.606833 2.585968 3.265427 2.484300 1.507153 7 H 1.082253 2.141075 3.340076 4.194695 3.304135 8 H 2.209558 1.075513 2.068084 3.667323 3.190089 9 H 3.187137 3.190347 3.667587 2.068058 1.075513 10 H 2.195257 3.284990 3.704466 2.716452 2.133981 11 H 2.207557 3.303677 4.194625 3.340172 2.141037 12 H 1.083041 2.133928 2.716043 3.703550 3.284629 13 H 3.469746 2.093548 1.073474 3.254720 3.696891 14 H 2.731916 2.088800 1.072756 2.721470 3.242752 15 H 4.179340 3.696847 3.254742 1.073475 2.093535 16 H 3.325394 3.242381 2.721303 1.072754 2.088814 6 7 8 9 10 6 C 0.000000 7 H 2.207549 0.000000 8 H 3.186689 2.410662 0.000000 9 H 2.209550 3.657458 3.282413 0.000000 10 H 1.083042 2.876819 4.069904 3.019187 0.000000 11 H 1.082251 2.303925 3.656393 2.410404 1.746201 12 H 2.195272 1.746210 3.019342 4.069968 2.269191 13 H 4.179486 4.228481 2.416285 4.114271 4.680167 14 H 3.325984 3.729372 3.036125 4.070192 3.440373 15 H 3.469804 5.066016 4.114177 2.416224 3.773013 16 H 2.732057 4.366248 4.069786 3.036115 2.598919 11 12 13 14 15 11 H 0.000000 12 H 2.877233 0.000000 13 H 5.065735 3.772668 0.000000 14 H 4.366666 2.598205 1.820411 0.000000 15 H 4.228479 4.679328 3.378171 3.297777 0.000000 16 H 3.729647 3.439013 3.297678 2.238228 1.820409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433926 3.5222288 2.2863995 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5578546821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000135 -0.000045 Rot= 1.000000 0.000079 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.665604335 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.96D-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= 1.84D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.38D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.47D-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 -0.001591871 -0.001244523 0.000000505 2 6 0.001584082 -0.000071033 0.000547701 3 6 0.014743539 0.001021376 -0.000424290 4 6 -0.014742273 0.001011631 -0.000436210 5 6 -0.001584021 -0.000071917 0.000550548 6 6 0.001590349 -0.001242002 0.000003335 7 1 -0.000102043 -0.000096736 -0.000023935 8 1 0.000235947 0.000192246 0.000009065 9 1 -0.000235866 0.000191747 0.000009373 10 1 0.000039311 -0.000122276 0.000032928 11 1 0.000102160 -0.000096408 -0.000023747 12 1 -0.000039708 -0.000122234 0.000032598 13 1 0.002174105 0.000509887 -0.000171299 14 1 0.001101900 -0.000183732 0.000033930 15 1 -0.002173954 0.000507607 -0.000173302 16 1 -0.001101659 -0.000183634 0.000032797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014743539 RMS 0.003108182 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006504027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 4.35728 # 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 0.800449 1.217042 -0.201726 2 6 0 1.377373 -0.028460 0.422080 3 6 0 1.424697 -1.190418 -0.190161 4 6 0 -1.423378 -1.191713 -0.190796 5 6 0 -1.377565 -0.029794 0.421630 6 6 0 -0.801577 1.216457 -0.201593 7 1 0 1.149249 2.096687 0.323698 8 1 0 1.645556 0.033738 1.461788 9 1 0 -1.646444 0.031960 1.461185 10 1 0 -1.134553 1.299383 -1.228857 11 1 0 -1.150945 2.095534 0.324402 12 1 0 1.133216 1.299586 -1.229086 13 1 0 1.736625 -2.087227 0.310581 14 1 0 1.144543 -1.298944 -1.220278 15 1 0 -1.734723 -2.088887 0.309657 16 1 0 -1.142513 -1.299846 -1.220759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507731 0.000000 3 C 2.487103 1.314239 0.000000 4 C 3.278358 3.094023 2.848075 0.000000 5 C 2.585907 2.754937 3.094189 1.314238 0.000000 6 C 1.602026 2.585848 3.278639 2.487175 1.507750 7 H 1.082362 2.139620 3.338410 4.206744 3.303982 8 H 2.209456 1.075539 2.067915 3.694742 3.197690 9 H 3.187002 3.197946 3.695004 2.067892 1.075539 10 H 2.192261 3.286112 3.718569 2.714139 2.133043 11 H 2.203746 3.303525 4.206683 3.338509 2.139586 12 H 1.083059 2.132995 2.713751 3.717633 3.285747 13 H 3.472330 2.092848 1.073457 3.322491 3.734105 14 H 2.736062 2.089421 1.073036 2.768673 3.266134 15 H 4.197354 3.734051 3.322499 1.073457 2.092837 16 H 3.338901 3.265757 2.768515 1.073034 2.089432 6 7 8 9 10 6 C 0.000000 7 H 2.203737 0.000000 8 H 3.186554 2.407765 0.000000 9 H 2.209450 3.656895 3.292001 0.000000 10 H 1.083060 2.874347 4.070680 3.017403 0.000000 11 H 1.082360 2.300194 3.655826 2.407516 1.745490 12 H 2.192277 1.745500 3.017560 4.070743 2.267769 13 H 4.197514 4.224964 2.414966 4.154516 4.699219 14 H 3.339513 3.730174 3.036533 4.092818 3.456249 15 H 3.472383 5.082964 4.154423 2.414912 3.769298 16 H 2.736187 4.378808 4.092412 3.036524 2.599254 11 12 13 14 15 11 H 0.000000 12 H 2.874761 0.000000 13 H 5.082690 3.768976 0.000000 14 H 4.379244 2.598569 1.820847 0.000000 15 H 4.224973 4.698357 3.471349 3.354830 0.000000 16 H 3.730442 3.454860 3.354760 2.287056 1.820844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5559017 3.4637782 2.2653559 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1016063731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000145 -0.000079 Rot= 1.000000 0.000079 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.667535966 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.43D-08. 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 -0.000945976 -0.001238219 -0.000015670 2 6 0.001907733 -0.000107355 0.000514151 3 6 0.012984201 0.001083553 -0.000361441 4 6 -0.012983034 0.001074677 -0.000372171 5 6 -0.001907845 -0.000108659 0.000515734 6 6 0.000944714 -0.001235439 -0.000012187 7 1 -0.000064323 -0.000079579 -0.000043696 8 1 0.000178101 0.000144468 0.000033406 9 1 -0.000178026 0.000143988 0.000033650 10 1 0.000030927 -0.000132765 0.000014354 11 1 0.000064537 -0.000079337 -0.000043161 12 1 -0.000031355 -0.000133120 0.000013938 13 1 0.001816242 0.000446819 -0.000136537 14 1 0.001068469 -0.000111912 -0.000000562 15 1 -0.001816081 0.000444878 -0.000138181 16 1 -0.001068285 -0.000111999 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012984201 RMS 0.002745970 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 = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006262516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.64787 # 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 0.798777 1.214339 -0.201781 2 6 0 1.381613 -0.028398 0.423331 3 6 0 1.451423 -1.188082 -0.191127 4 6 0 -1.450101 -1.189396 -0.191784 5 6 0 -1.381806 -0.029734 0.422884 6 6 0 -0.799907 1.213761 -0.201640 7 1 0 1.147822 2.094790 0.322342 8 1 0 1.649470 0.036934 1.462966 9 1 0 -1.650356 0.035144 1.462368 10 1 0 -1.133857 1.295808 -1.228678 11 1 0 -1.149511 2.093642 0.323063 12 1 0 1.132509 1.295997 -1.228920 13 1 0 1.780954 -2.079065 0.308701 14 1 0 1.171287 -1.301079 -1.221047 15 1 0 -1.779044 -2.080770 0.307736 16 1 0 -1.169253 -1.301984 -1.221554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508264 0.000000 3 C 2.489516 1.314267 0.000000 4 C 3.291732 3.121681 2.901524 0.000000 5 C 2.587057 2.763419 3.121852 1.314267 0.000000 6 C 1.598683 2.587001 3.292027 2.489581 1.508283 7 H 1.082466 2.138407 3.336626 4.218935 3.304956 8 H 2.209377 1.075572 2.067827 3.721481 3.205440 9 H 3.187185 3.205694 3.721741 2.067805 1.075572 10 H 2.190029 3.287893 3.732277 2.711347 2.132182 11 H 2.201013 3.304496 4.218881 3.336729 2.138376 12 H 1.083078 2.132137 2.710972 3.731314 3.287521 13 H 3.474446 2.092331 1.073438 3.388467 3.770390 14 H 2.739525 2.089960 1.073304 2.818427 3.291977 15 H 4.214560 3.770324 3.388461 1.073438 2.092321 16 H 3.353351 3.291593 2.818279 1.073302 2.089970 6 7 8 9 10 6 C 0.000000 7 H 2.201004 0.000000 8 H 3.186735 2.405711 0.000000 9 H 2.209373 3.656721 3.299827 0.000000 10 H 1.083079 2.872298 4.071439 3.016252 0.000000 11 H 1.082464 2.297334 3.655642 2.405468 1.744903 12 H 2.190044 1.744912 3.016411 4.071501 2.266365 13 H 4.214735 4.221624 2.413931 4.192220 4.716929 14 H 3.353985 3.730218 3.036917 4.116780 3.472401 15 H 3.474494 5.099222 4.192128 2.413882 3.765384 16 H 2.739637 4.392099 4.116376 3.036908 2.598043 11 12 13 14 15 11 H 0.000000 12 H 2.872717 0.000000 13 H 5.098952 3.765076 0.000000 14 H 4.392552 2.597377 1.821287 0.000000 15 H 4.221642 4.716037 3.559998 3.413144 0.000000 16 H 3.730484 3.470975 3.413101 2.340541 1.821285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699609 3.4041194 2.2439049 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6280204360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000154 -0.000109 Rot= 1.000000 0.000076 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.669233659 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.83D-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= 1.71D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.41D-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 -0.000593135 -0.001222312 -0.000038988 2 6 0.001979424 -0.000134178 0.000488461 3 6 0.011404890 0.001127399 -0.000310417 4 6 -0.011403835 0.001119358 -0.000320191 5 6 -0.001979649 -0.000135696 0.000489146 6 6 0.000592113 -0.001219235 -0.000034895 7 1 -0.000045621 -0.000068156 -0.000057425 8 1 0.000120200 0.000105143 0.000050551 9 1 -0.000120145 0.000104690 0.000050740 10 1 0.000028264 -0.000138652 0.000002610 11 1 0.000045924 -0.000067975 -0.000056599 12 1 -0.000028728 -0.000139326 0.000002117 13 1 0.001517068 0.000386342 -0.000106892 14 1 0.001018538 -0.000050942 -0.000024474 15 1 -0.001516909 0.000384686 -0.000108272 16 1 -0.001018400 -0.000051147 -0.000025472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404890 RMS 0.002423836 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 = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006009784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 4.93849 # 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 0.797552 1.211328 -0.201910 2 6 0 1.386372 -0.028396 0.424709 3 6 0 1.478128 -1.185387 -0.192093 4 6 0 -1.476804 -1.186721 -0.192773 5 6 0 -1.386566 -0.029737 0.424264 6 6 0 -0.798685 1.210758 -0.201758 7 1 0 1.146621 2.092925 0.320473 8 1 0 1.652154 0.039554 1.464747 9 1 0 -1.653039 0.037750 1.464154 10 1 0 -1.133114 1.291620 -1.228755 11 1 0 -1.148300 2.091782 0.321222 12 1 0 1.131751 1.291785 -1.229012 13 1 0 1.823135 -2.070877 0.307016 14 1 0 1.200187 -1.301950 -1.222471 15 1 0 -1.821218 -2.072626 0.306009 16 1 0 -1.198149 -1.302862 -1.223006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508734 0.000000 3 C 2.491490 1.314341 0.000000 4 C 3.305060 3.149727 2.954933 0.000000 5 C 2.588959 2.772939 3.149904 1.314340 0.000000 6 C 1.596237 2.588907 3.305371 2.491552 1.508752 7 H 1.082565 2.137370 3.334659 4.231059 3.306585 8 H 2.209332 1.075610 2.067821 3.747200 3.212667 9 H 3.187233 3.212918 3.747456 2.067800 1.075609 10 H 2.188225 3.290015 3.745506 2.708053 2.131359 11 H 2.198910 3.306119 4.231011 3.334769 2.137341 12 H 1.083098 2.131315 2.707685 3.744508 3.289629 13 H 3.476161 2.091971 1.073421 3.452698 3.805546 14 H 2.742303 2.090408 1.073554 2.870512 3.319873 15 H 4.230873 3.805469 3.452678 1.073421 2.091961 16 H 3.368473 3.319485 2.870373 1.073553 2.090417 6 7 8 9 10 6 C 0.000000 7 H 2.198900 0.000000 8 H 3.186781 2.404426 0.000000 9 H 2.209329 3.656481 3.305194 0.000000 10 H 1.083099 2.870434 4.071896 3.015671 0.000000 11 H 1.082563 2.294922 3.655384 2.404184 1.744396 12 H 2.188241 1.744406 3.015832 4.071953 2.264865 13 H 4.231065 4.218424 2.413191 4.227182 4.733327 14 H 3.369131 3.729440 3.037277 4.141697 3.488687 15 H 3.476206 5.114694 4.227090 2.413145 3.761268 16 H 2.742408 4.405865 4.141295 3.037268 2.595303 11 12 13 14 15 11 H 0.000000 12 H 2.870863 0.000000 13 H 5.114426 3.760969 0.000000 14 H 4.406336 2.594645 1.821714 0.000000 15 H 4.218452 4.732396 3.644353 3.472619 0.000000 16 H 3.729709 3.487214 3.472603 2.398337 1.821713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5856058 3.3443868 2.2224972 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1522451157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000159 -0.000134 Rot= 1.000000 0.000072 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.670725744 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388563 -0.001185413 -0.000067964 2 6 0.001872581 -0.000164250 0.000467765 3 6 0.010004007 0.001152959 -0.000266730 4 6 -0.010003058 0.001145718 -0.000275780 5 6 -0.001872873 -0.000165846 0.000467860 6 6 0.000387748 -0.001182063 -0.000063261 7 1 -0.000034645 -0.000060228 -0.000066270 8 1 0.000060770 0.000070755 0.000062227 9 1 -0.000060741 0.000070330 0.000062376 10 1 0.000026348 -0.000140988 -0.000005093 11 1 0.000035027 -0.000060088 -0.000065194 12 1 -0.000026854 -0.000141915 -0.000005656 13 1 0.001269229 0.000332558 -0.000081540 14 1 0.000962135 -0.000001201 -0.000039532 15 1 -0.001269081 0.000331143 -0.000082737 16 1 -0.000962029 -0.000001471 -0.000040470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004007 RMS 0.002135727 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 = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005878608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.22913 # 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 0.796619 1.208039 -0.202145 2 6 0 1.391301 -0.028485 0.426234 3 6 0 1.504793 -1.182325 -0.193060 4 6 0 -1.503466 -1.183679 -0.193765 5 6 0 -1.391497 -0.029830 0.425788 6 6 0 -0.797754 1.207478 -0.201979 7 1 0 1.145570 2.091050 0.318124 8 1 0 1.653162 0.041513 1.467172 9 1 0 -1.654046 0.039696 1.466584 10 1 0 -1.132337 1.286830 -1.229062 11 1 0 -1.147234 2.089909 0.318913 12 1 0 1.130957 1.286960 -1.229340 13 1 0 1.863307 -2.062692 0.305557 14 1 0 1.231207 -1.301530 -1.224540 15 1 0 -1.861382 -2.064482 0.304509 16 1 0 -1.229165 -1.302452 -1.225104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509138 0.000000 3 C 2.493077 1.314440 0.000000 4 C 3.318248 3.177821 3.008259 0.000000 5 C 2.591229 2.782798 3.178004 1.314439 0.000000 6 C 1.594373 2.591180 3.318578 2.493136 1.509156 7 H 1.082662 2.136469 3.332467 4.243026 3.308539 8 H 2.209314 1.075650 2.067889 3.771486 3.218620 9 H 3.186760 3.218869 3.771739 2.067868 1.075649 10 H 2.186696 3.292235 3.758255 2.704253 2.130560 11 H 2.197217 3.308062 4.242980 3.332584 2.136441 12 H 1.083116 2.130516 2.703886 3.757213 3.291832 13 H 3.477537 2.091734 1.073404 3.515273 3.839366 14 H 2.744466 2.090772 1.073783 2.924862 3.349534 15 H 4.246300 3.839277 3.515239 1.073404 2.091725 16 H 3.384200 3.349142 2.924735 1.073782 2.090781 6 7 8 9 10 6 C 0.000000 7 H 2.197206 0.000000 8 H 3.186303 2.403864 0.000000 9 H 2.209310 3.655799 3.307209 0.000000 10 H 1.083117 2.868696 4.071793 3.015630 0.000000 11 H 1.082659 2.292805 3.654674 2.403618 1.743957 12 H 2.186713 1.743967 3.015794 4.071844 2.263294 13 H 4.246510 4.215314 2.412714 4.259084 4.748498 14 H 3.384883 3.727834 3.037618 4.167220 3.505135 15 H 3.477580 5.129366 4.258993 2.412669 3.756945 16 H 2.744567 4.420042 4.166822 3.037609 2.591094 11 12 13 14 15 11 H 0.000000 12 H 2.869141 0.000000 13 H 5.129097 3.756649 0.000000 14 H 4.420531 2.590435 1.822118 0.000000 15 H 4.215351 4.747521 3.724690 3.533298 0.000000 16 H 3.728112 3.503605 3.533310 2.460372 1.822116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027716 3.2853890 2.2014493 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6843515263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000159 -0.000154 Rot= 1.000000 0.000066 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.672037314 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.000263129 -0.001126424 -0.000100738 2 6 0.001653239 -0.000202346 0.000448869 3 6 0.008772797 0.001163291 -0.000227086 4 6 -0.008771936 0.001156827 -0.000235632 5 6 -0.001653558 -0.000203937 0.000448626 6 6 0.000262472 -0.001122838 -0.000095406 7 1 -0.000026737 -0.000054304 -0.000071348 8 1 0.000000167 0.000039141 0.000069011 9 1 -0.000000164 0.000038740 0.000069135 10 1 0.000023702 -0.000140275 -0.000010276 11 1 0.000027190 -0.000054192 -0.000070053 12 1 -0.000024260 -0.000141404 -0.000010905 13 1 0.001063513 0.000285508 -0.000059192 14 1 0.000906105 0.000039109 -0.000046918 15 1 -0.001063379 0.000284292 -0.000060273 16 1 -0.000906023 0.000038812 -0.000047812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772797 RMS 0.001879156 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 = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005960817 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.51976 # 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 0.795885 1.204518 -0.202520 2 6 0 1.396075 -0.028705 0.427918 3 6 0 1.531399 -1.178892 -0.194019 4 6 0 -1.530069 -1.180265 -0.194751 5 6 0 -1.396272 -0.030055 0.427471 6 6 0 -0.797021 1.203970 -0.202335 7 1 0 1.144655 2.089137 0.315331 8 1 0 1.651986 0.042683 1.470285 9 1 0 -1.652871 0.040852 1.469701 10 1 0 -1.131569 1.281466 -1.229589 11 1 0 -1.146300 2.087999 0.316173 12 1 0 1.130166 1.281549 -1.229894 13 1 0 1.901547 -2.054533 0.304384 14 1 0 1.264412 -1.299788 -1.227247 15 1 0 -1.899614 -2.056364 0.303294 16 1 0 -1.262367 -1.300720 -1.227845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509477 0.000000 3 C 2.494333 1.314552 0.000000 4 C 3.331263 3.205640 3.061469 0.000000 5 C 2.593571 2.792347 3.205828 1.314551 0.000000 6 C 1.592906 2.593526 3.331613 2.494392 1.509495 7 H 1.082756 2.135683 3.330018 4.254800 3.310568 8 H 2.209309 1.075694 2.068017 3.793867 3.222519 9 H 3.185412 3.222766 3.794116 2.067996 1.075693 10 H 2.185376 3.294368 3.770565 2.699965 2.129789 11 H 2.195828 3.310074 4.254756 3.330146 2.135656 12 H 1.083132 2.129745 2.699592 3.769469 3.293942 13 H 3.478628 2.091588 1.073388 3.576237 3.871598 14 H 2.746113 2.091066 1.073992 2.981520 3.380762 15 H 4.260859 3.871498 3.576189 1.073388 2.091579 16 H 3.400576 3.380368 2.981404 1.073991 2.091074 6 7 8 9 10 6 C 0.000000 7 H 2.195816 0.000000 8 H 3.184946 2.404012 0.000000 9 H 2.209305 3.654339 3.304858 0.000000 10 H 1.083133 2.867108 4.070882 3.016131 0.000000 11 H 1.082753 2.290955 3.653176 2.403758 1.743587 12 H 2.185394 1.743596 3.016297 4.070926 2.261735 13 H 4.261089 4.212245 2.412452 4.287480 4.762536 14 H 3.401288 3.725413 3.037947 4.193017 3.521875 15 H 3.478671 5.143238 4.287392 2.412406 3.752430 16 H 2.746214 4.434668 4.192624 3.037938 2.585497 11 12 13 14 15 11 H 0.000000 12 H 2.867574 0.000000 13 H 5.142964 3.752130 0.000000 14 H 4.435176 2.584827 1.822491 0.000000 15 H 4.212291 4.761501 3.801161 3.595278 0.000000 16 H 3.725706 3.520275 3.595318 2.526780 1.822490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213344 3.2277394 2.1810003 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2314634720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000154 -0.000167 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.673191436 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.57D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.41D-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 -0.000183430 -0.001050803 -0.000135030 2 6 0.001373396 -0.000248382 0.000429358 3 6 0.007698898 0.001163223 -0.000189588 4 6 -0.007698106 0.001157518 -0.000197837 5 6 -0.001373701 -0.000249926 0.000428970 6 6 0.000182869 -0.001047008 -0.000129049 7 1 -0.000020260 -0.000049582 -0.000073549 8 1 -0.000060049 0.000009236 0.000070350 9 1 0.000060039 0.000008850 0.000070464 10 1 0.000020221 -0.000137023 -0.000013758 11 1 0.000020776 -0.000049484 -0.000072055 12 1 -0.000020842 -0.000138318 -0.000014449 13 1 0.000892146 0.000244211 -0.000039086 14 1 0.000854274 0.000072310 -0.000046886 15 1 -0.000892021 0.000243158 -0.000040102 16 1 -0.000854213 0.000072020 -0.000047754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698898 RMS 0.001652843 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006381289 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.81039 # 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 0.795290 1.200822 -0.203067 2 6 0 1.400397 -0.029106 0.429763 3 6 0 1.557920 -1.175085 -0.194954 4 6 0 -1.556587 -1.176478 -0.195717 5 6 0 -1.400596 -0.030462 0.429315 6 6 0 -0.796429 1.200288 -0.202860 7 1 0 1.143887 2.087168 0.312135 8 1 0 1.648115 0.042906 1.474116 9 1 0 -1.649001 0.041058 1.473538 10 1 0 -1.130859 1.275574 -1.230329 11 1 0 -1.145507 2.086031 0.313045 12 1 0 1.129428 1.275598 -1.230668 13 1 0 1.937856 -2.046434 0.303572 14 1 0 1.299910 -1.296676 -1.230576 15 1 0 -1.935914 -2.048305 0.302436 16 1 0 -1.297861 -1.297619 -1.231212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509752 0.000000 3 C 2.495317 1.314669 0.000000 4 C 3.344089 3.232869 3.114507 0.000000 5 C 2.595743 2.800994 3.233062 1.314667 0.000000 6 C 1.591719 2.595701 3.344460 2.495377 1.509771 7 H 1.082849 2.135005 3.327289 4.266363 3.312474 8 H 2.209304 1.075743 2.068196 3.813836 3.223605 9 H 3.182862 3.223851 3.814080 2.068174 1.075742 10 H 2.184240 3.296264 3.782494 2.695222 2.129062 11 H 2.194689 3.311957 4.266317 3.327430 2.134978 12 H 1.083145 2.129016 2.694838 3.781332 3.295809 13 H 3.479484 2.091506 1.073372 3.635552 3.901950 14 H 2.747346 2.091305 1.074181 3.040552 3.413396 15 H 4.274557 3.901840 3.635490 1.073373 2.091496 16 H 3.417685 3.412999 3.040448 1.074181 2.091313 6 7 8 9 10 6 C 0.000000 7 H 2.194675 0.000000 8 H 3.182385 2.404880 0.000000 9 H 2.209299 3.651800 3.297116 0.000000 10 H 1.083146 2.865720 4.068930 3.017184 0.000000 11 H 1.082846 2.289395 3.650585 2.404613 1.743291 12 H 2.184258 1.743300 3.017353 4.068966 2.260287 13 H 4.274808 4.209171 2.412357 4.311842 4.775521 14 H 3.418430 3.722190 3.038270 4.218748 3.539083 15 H 3.479527 5.156298 4.311759 2.412310 3.747753 16 H 2.747450 4.449813 4.218362 3.038260 2.578607 11 12 13 14 15 11 H 0.000000 12 H 2.866214 0.000000 13 H 5.156014 3.747445 0.000000 14 H 4.450341 2.577917 1.822833 0.000000 15 H 4.209227 4.774417 3.873771 3.658638 0.000000 16 H 3.722503 3.537397 3.658708 2.597771 1.822832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411537 3.1719353 2.1613466 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7992150489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000145 -0.000174 Rot= 1.000000 0.000048 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723771. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.674209758 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.43D-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 -0.000132040 -0.000966081 -0.000168538 2 6 0.001071945 -0.000300182 0.000408067 3 6 0.006769060 0.001157433 -0.000153472 4 6 -0.006768318 0.001152473 -0.000161614 5 6 -0.001072187 -0.000301675 0.000407673 6 6 0.000131507 -0.000962090 -0.000161886 7 1 -0.000014726 -0.000045635 -0.000073575 8 1 -0.000117707 -0.000019306 0.000065006 9 1 0.000117705 -0.000019689 0.000065122 10 1 0.000016190 -0.000131840 -0.000015992 11 1 0.000015298 -0.000045542 -0.000071895 12 1 -0.000016884 -0.000133276 -0.000016741 13 1 0.000749321 0.000207866 -0.000021188 14 1 0.000808180 0.000100427 -0.000038964 15 1 -0.000749195 0.000206944 -0.000022181 16 1 -0.000808148 0.000100173 -0.000039822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769060 RMS 0.001455851 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007357311 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.10100 # 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 0.794792 1.197007 -0.203815 2 6 0 1.404014 -0.029735 0.431759 3 6 0 1.584303 -1.170904 -0.195841 4 6 0 -1.582966 -1.172316 -0.196637 5 6 0 -1.404215 -0.031097 0.431309 6 6 0 -0.795933 1.196490 -0.203579 7 1 0 1.143282 2.085129 0.308588 8 1 0 1.641108 0.042020 1.478650 9 1 0 -1.641995 0.040152 1.478079 10 1 0 -1.130258 1.269221 -1.231276 11 1 0 -1.144871 2.083993 0.309584 12 1 0 1.128791 1.269172 -1.231657 13 1 0 1.972187 -2.038436 0.303191 14 1 0 1.337775 -1.292135 -1.234474 15 1 0 -1.970236 -2.040347 0.302004 16 1 0 -1.335722 -1.293089 -1.235153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509967 0.000000 3 C 2.496076 1.314783 0.000000 4 C 3.356706 3.259206 3.167269 0.000000 5 C 2.597548 2.808230 3.259405 1.314781 0.000000 6 C 1.590725 2.597508 3.357102 2.496139 1.509986 7 H 1.082942 2.134432 3.324259 4.277689 3.314093 8 H 2.209284 1.075799 2.068413 3.830908 3.221221 9 H 3.178838 3.221466 3.831144 2.068390 1.075798 10 H 2.183279 3.297804 3.794098 2.690079 2.128396 11 H 2.193767 3.313546 4.277640 3.324415 2.134404 12 H 1.083154 2.128347 2.689680 3.792856 3.297314 13 H 3.480144 2.091466 1.073358 3.693116 3.930129 14 H 2.748257 2.091501 1.074351 3.101965 3.447254 15 H 4.287387 3.930008 3.693037 1.073358 2.091456 16 H 3.435596 3.446856 3.101877 1.074351 2.091509 6 7 8 9 10 6 C 0.000000 7 H 2.193752 0.000000 8 H 3.178343 2.406485 0.000000 9 H 2.209278 3.647931 3.283104 0.000000 10 H 1.083155 2.864589 4.065735 3.018790 0.000000 11 H 1.082938 2.288153 3.646649 2.406200 1.743077 12 H 2.183298 1.743087 3.018963 4.065762 2.259050 13 H 4.287662 4.206055 2.412387 4.331651 4.787520 14 H 3.436380 3.718169 3.038589 4.244050 3.556929 15 H 3.480189 5.168518 4.331576 2.412337 3.742960 16 H 2.748366 4.465529 4.243673 3.038578 2.570538 11 12 13 14 15 11 H 0.000000 12 H 2.865117 0.000000 13 H 5.168221 3.742639 0.000000 14 H 4.466081 2.569821 1.823144 0.000000 15 H 4.206122 4.786335 3.942423 3.723374 0.000000 16 H 3.718510 3.555140 3.723480 2.673497 1.823143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6621016 3.1183894 2.1426521 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3923777344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000131 -0.000174 Rot= 1.000000 0.000036 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.675112664 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.41D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.44D-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 -0.000099143 -0.000879172 -0.000199029 2 6 0.000777315 -0.000354778 0.000384656 3 6 0.005970348 0.001149112 -0.000118613 4 6 -0.005969651 0.001144883 -0.000126825 5 6 -0.000777439 -0.000356248 0.000384346 6 6 0.000098568 -0.000874983 -0.000191686 7 1 -0.000010026 -0.000042277 -0.000071982 8 1 -0.000170339 -0.000046315 0.000051691 9 1 0.000170375 -0.000046714 0.000051811 10 1 0.000011929 -0.000125342 -0.000017245 11 1 0.000010647 -0.000042179 -0.000070124 12 1 -0.000012709 -0.000126903 -0.000018049 13 1 0.000630890 0.000176166 -0.000005988 14 1 0.000767666 0.000124799 -0.000022558 15 1 -0.000630750 0.000175342 -0.000006989 16 1 -0.000767682 0.000124609 -0.000023418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970348 RMS 0.001287096 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 = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009178874 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 6.39159 # 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 0.794358 1.193126 -0.204781 2 6 0 1.406733 -0.030634 0.433877 3 6 0 1.610476 -1.166357 -0.196646 4 6 0 -1.609135 -1.167787 -0.197481 5 6 0 -1.406935 -0.032003 0.433426 6 6 0 -0.795502 1.192629 -0.204509 7 1 0 1.142851 2.083007 0.304757 8 1 0 1.630688 0.039886 1.483805 9 1 0 -1.631574 0.037995 1.483243 10 1 0 -1.129810 1.262497 -1.232416 11 1 0 -1.144403 2.081871 0.305857 12 1 0 1.128299 1.262360 -1.232849 13 1 0 2.004495 -2.030584 0.303287 14 1 0 1.377980 -1.286123 -1.238836 15 1 0 -2.002532 -2.032534 0.302042 16 1 0 -1.375926 -1.287084 -1.239564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510125 0.000000 3 C 2.496653 1.314890 0.000000 4 C 3.369085 3.284385 3.219611 0.000000 5 C 2.598834 2.813668 3.284588 1.314888 0.000000 6 C 1.589859 2.598797 3.369511 2.496720 1.510144 7 H 1.083035 2.133960 3.320910 4.288744 3.315303 8 H 2.209239 1.075862 2.068658 3.844691 3.214906 9 H 3.173152 3.215149 3.844916 2.068633 1.075861 10 H 2.182491 3.298905 3.805433 2.684609 2.127807 11 H 2.193037 3.314719 4.288689 3.321084 2.133931 12 H 1.083160 2.127754 2.684190 3.804095 3.298372 13 H 3.480642 2.091452 1.073346 3.748800 3.955896 14 H 2.748920 2.091661 1.074503 3.165641 3.482101 15 H 4.299343 3.955764 3.748704 1.073346 2.091440 16 H 3.454323 3.481703 3.165572 1.074503 2.091670 6 7 8 9 10 6 C 0.000000 7 H 2.193020 0.000000 8 H 3.172636 2.408834 0.000000 9 H 2.209231 3.642573 3.262263 0.000000 10 H 1.083161 2.863761 4.061156 3.020923 0.000000 11 H 1.083031 2.287254 3.641208 2.408527 1.742949 12 H 2.182511 1.742960 3.021101 4.061173 2.258109 13 H 4.299644 4.202863 2.412509 4.346529 4.798608 14 H 3.455151 3.713355 3.038903 4.268538 3.575545 15 H 3.480689 5.179877 4.346468 2.412455 3.738106 16 H 2.749037 4.481816 4.268175 3.038893 2.561443 11 12 13 14 15 11 H 0.000000 12 H 2.864331 0.000000 13 H 5.179560 3.737768 0.000000 14 H 4.482396 2.560692 1.823426 0.000000 15 H 4.202943 4.797324 4.007028 3.789366 0.000000 16 H 3.713730 3.573632 3.789515 2.753906 1.823426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840825 3.0674175 2.1250369 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0147956363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000115 -0.000167 Rot= 1.000000 0.000021 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675919019 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. 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= 4.19D-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= 1.31D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 8.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.45D-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 -0.000078522 -0.000795417 -0.000224489 2 6 0.000509870 -0.000408874 0.000358826 3 6 0.005290063 0.001139565 -0.000085049 4 6 -0.005289421 0.001136049 -0.000093498 5 6 -0.000509807 -0.000410386 0.000358650 6 6 0.000077842 -0.000791020 -0.000216431 7 1 -0.000006176 -0.000039413 -0.000069155 8 1 -0.000215601 -0.000071269 0.000029952 9 1 0.000215713 -0.000071707 0.000030065 10 1 0.000007750 -0.000118000 -0.000017681 11 1 0.000006842 -0.000039303 -0.000067119 12 1 -0.000008628 -0.000119679 -0.000018540 13 1 0.000533507 0.000149127 0.000005974 14 1 0.000731638 0.000146028 0.000002210 15 1 -0.000533341 0.000148370 0.000004936 16 1 -0.000731729 0.000145928 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290063 RMS 0.001144934 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012111620 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.68217 # 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 0.793962 1.189227 -0.205967 2 6 0 1.408441 -0.031836 0.436069 3 6 0 1.636359 -1.161458 -0.197332 4 6 0 -1.635014 -1.162904 -0.198210 5 6 0 -1.408644 -0.033213 0.435618 6 6 0 -0.795110 1.188753 -0.205651 7 1 0 1.142596 2.080790 0.300728 8 1 0 1.616805 0.036420 1.489422 9 1 0 -1.617686 0.034500 1.488871 10 1 0 -1.129546 1.255513 -1.233725 11 1 0 -1.144103 2.079654 0.301953 12 1 0 1.127980 1.255270 -1.234221 13 1 0 2.034787 -2.022911 0.303873 14 1 0 1.420369 -1.278634 -1.243495 15 1 0 -2.032810 -2.024902 0.302561 16 1 0 -1.418316 -1.279596 -1.244282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510228 0.000000 3 C 2.497084 1.314986 0.000000 4 C 3.381198 3.308209 3.271373 0.000000 5 C 2.599512 2.817085 3.308414 1.314984 0.000000 6 C 1.589072 2.599478 3.381657 2.497155 1.510248 7 H 1.083130 2.133584 3.317234 4.299489 3.316026 8 H 2.209158 1.075931 2.068921 3.854972 3.204481 9 H 3.165740 3.204721 3.855179 2.068893 1.075930 10 H 2.181872 3.299524 3.816555 2.678905 2.127302 11 H 2.192473 3.315397 4.299425 3.317429 2.133554 12 H 1.083161 2.127245 2.678462 3.815104 3.298941 13 H 3.481008 2.091451 1.073337 3.802517 3.979129 14 H 2.749398 2.091790 1.074635 3.231312 3.517643 15 H 4.310437 3.978988 3.802398 1.073338 2.091438 16 H 3.473811 3.517250 3.231269 1.074636 2.091800 6 7 8 9 10 6 C 0.000000 7 H 2.192454 0.000000 8 H 3.165199 2.411912 0.000000 9 H 2.209148 3.635677 3.234492 0.000000 10 H 1.083162 2.863260 4.055141 3.023522 0.000000 11 H 1.083126 2.286699 3.634212 2.411578 1.742908 12 H 2.181893 1.742919 3.023703 4.055144 2.257526 13 H 4.310768 4.199569 2.412692 4.356342 4.808875 14 H 3.474690 3.707764 3.039209 4.291844 3.595005 15 H 3.481057 5.190368 4.356304 2.412633 3.733253 16 H 2.749525 4.498614 4.291503 3.039198 2.551525 11 12 13 14 15 11 H 0.000000 12 H 2.863879 0.000000 13 H 5.190027 3.732895 0.000000 14 H 4.499225 2.550734 1.823680 0.000000 15 H 4.199664 4.807475 4.067597 3.856378 0.000000 16 H 3.708180 3.592947 3.856582 2.838686 1.823679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070451 3.0192014 2.1085548 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6688947739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000098 -0.000156 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723683. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676645632 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. 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 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 2.55D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.45D-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 -0.000066031 -0.000718333 -0.000243348 2 6 0.000282852 -0.000459324 0.000330000 3 6 0.004715074 0.001128649 -0.000052751 4 6 -0.004714520 0.001125824 -0.000061599 5 6 -0.000282521 -0.000460980 0.000329975 6 6 0.000065194 -0.000713719 -0.000234539 7 1 -0.000003180 -0.000036990 -0.000065322 8 1 -0.000251344 -0.000093385 0.000000735 9 1 0.000251574 -0.000093894 0.000000808 10 1 0.000003867 -0.000110111 -0.000017434 11 1 0.000003889 -0.000036866 -0.000063103 12 1 -0.000004855 -0.000111906 -0.000018352 13 1 0.000454382 0.000126810 0.000014431 14 1 0.000698336 0.000164056 0.000034003 15 1 -0.000454179 0.000126094 0.000013331 16 1 -0.000698537 0.000164074 0.000033165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715074 RMS 0.001026858 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016281280 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.97275 # 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 0.793585 1.185345 -0.207356 2 6 0 1.409128 -0.033354 0.438273 3 6 0 1.661890 -1.156231 -0.197858 4 6 0 -1.660541 -1.157692 -0.198787 5 6 0 -1.409329 -0.034740 0.437822 6 6 0 -0.794740 1.184899 -0.206989 7 1 0 1.142503 2.078466 0.296598 8 1 0 1.599672 0.031609 1.495275 9 1 0 -1.600540 0.029651 1.494738 10 1 0 -1.129482 1.248395 -1.235168 11 1 0 -1.143958 2.077326 0.297974 12 1 0 1.127849 1.248028 -1.235739 13 1 0 2.063168 -2.015432 0.304926 14 1 0 1.464654 -1.269719 -1.248237 15 1 0 -2.061174 -2.017463 0.303536 16 1 0 -1.462609 -1.270674 -1.249091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510284 0.000000 3 C 2.497404 1.315068 0.000000 4 C 3.393027 3.330593 3.322432 0.000000 5 C 2.599557 2.818458 3.330798 1.315066 0.000000 6 C 1.588325 2.599526 3.393524 2.497481 1.510305 7 H 1.083226 2.133294 3.313233 4.309894 3.316238 8 H 2.209035 1.076002 2.069187 3.861771 3.190094 9 H 3.156673 3.190327 3.861948 2.069157 1.076002 10 H 2.181412 3.299670 3.827531 2.673081 2.126886 11 H 2.192045 3.315554 4.309817 3.313453 2.133262 12 H 1.083159 2.126822 2.672613 3.825947 3.299026 13 H 3.481271 2.091455 1.073332 3.854278 3.999880 14 H 2.749747 2.091889 1.074746 3.298597 3.553554 15 H 4.320722 3.999730 3.854130 1.073332 2.091441 16 H 3.493946 3.553173 3.298589 1.074747 2.091900 6 7 8 9 10 6 C 0.000000 7 H 2.192025 0.000000 8 H 3.156104 2.415668 0.000000 9 H 2.209024 3.627322 3.200213 0.000000 10 H 1.083160 2.863083 4.047736 3.026486 0.000000 11 H 1.083221 2.286462 3.625741 2.415302 1.742946 12 H 2.181435 1.742957 3.026670 4.047721 2.257331 13 H 4.321089 4.196152 2.412910 4.361281 4.818451 14 H 3.494883 3.701437 3.039497 4.313663 3.615330 15 H 3.481323 5.200022 4.361276 2.412846 3.728470 16 H 2.749884 4.515806 4.313358 3.039485 2.541038 11 12 13 14 15 11 H 0.000000 12 H 2.863759 0.000000 13 H 5.199651 3.728088 0.000000 14 H 4.516452 2.540205 1.823904 0.000000 15 H 4.196262 4.816914 4.124342 3.924103 0.000000 16 H 3.701899 3.613102 3.924378 2.927264 1.823904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309930 2.9737489 2.0931728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3551353116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000083 -0.000140 Rot= 1.000000 -0.000013 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677306655 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058689 -0.000649760 -0.000254686 2 6 0.000103358 -0.000503372 0.000297322 3 6 0.004231317 0.001115372 -0.000021492 4 6 -0.004230905 0.001113216 -0.000030891 5 6 -0.000102673 -0.000505314 0.000297439 6 6 0.000057661 -0.000644920 -0.000245074 7 1 -0.000001017 -0.000034989 -0.000060652 8 1 -0.000275968 -0.000111855 -0.000033380 9 1 0.000276356 -0.000112475 -0.000033403 10 1 0.000000456 -0.000101842 -0.000016648 11 1 0.000001770 -0.000034853 -0.000058240 12 1 -0.000001565 -0.000103757 -0.000017634 13 1 0.000390929 0.000109088 0.000019611 14 1 0.000665778 0.000178455 0.000070039 15 1 -0.000390683 0.000108386 0.000018423 16 1 -0.000666125 0.000178619 0.000069266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231317 RMS 0.000929464 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021387112 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 7.26334 # 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 0.793214 1.181502 -0.208920 2 6 0 1.408876 -0.035186 0.440417 3 6 0 1.687044 -1.150707 -0.198188 4 6 0 -1.685692 -1.152180 -0.199177 5 6 0 -1.409073 -0.036585 0.439966 6 6 0 -0.794376 1.181086 -0.208492 7 1 0 1.142548 2.076018 0.292475 8 1 0 1.579734 0.025514 1.501101 9 1 0 -1.580577 0.023506 1.500580 10 1 0 -1.129617 1.241272 -1.236701 11 1 0 -1.143941 2.074874 0.294028 12 1 0 1.127902 1.240761 -1.237363 13 1 0 2.089857 -2.008127 0.306397 14 1 0 1.510464 -1.259485 -1.252824 15 1 0 -2.087840 -2.010203 0.304915 16 1 0 -1.508437 -1.260422 -1.253756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510300 0.000000 3 C 2.497648 1.315135 0.000000 4 C 3.404576 3.351583 3.372736 0.000000 5 C 2.599010 2.817950 3.351783 1.315133 0.000000 6 C 1.587590 2.598984 3.405115 2.497731 1.510322 7 H 1.083324 2.133072 3.308924 4.319944 3.315963 8 H 2.208867 1.076071 2.069443 3.865348 3.172197 9 H 3.146145 3.172416 3.865480 2.069411 1.076070 10 H 2.181097 3.299397 3.838444 2.667262 2.126553 11 H 2.191721 3.315216 4.319852 3.309172 2.133038 12 H 1.083154 2.126483 2.666766 3.836705 3.298680 13 H 3.481461 2.091458 1.073329 3.904231 4.018375 14 H 2.750018 2.091959 1.074834 3.367061 3.589529 15 H 4.330297 4.018218 3.904048 1.073329 2.091442 16 H 3.514579 3.589170 3.367099 1.074836 2.091972 6 7 8 9 10 6 C 0.000000 7 H 2.191699 0.000000 8 H 3.145545 2.420016 0.000000 9 H 2.208853 3.617697 3.160311 0.000000 10 H 1.083155 2.863200 4.039086 3.029692 0.000000 11 H 1.083319 2.286490 3.615979 2.419614 1.743052 12 H 2.181121 1.743064 3.029878 4.039047 2.257519 13 H 4.330703 4.192592 2.413139 4.361845 4.827501 14 H 3.515580 3.694440 3.039757 4.333801 3.636492 15 H 3.481517 5.208911 4.361892 2.413069 3.723823 16 H 2.750167 4.533252 4.333551 3.039744 2.530271 11 12 13 14 15 11 H 0.000000 12 H 2.863944 0.000000 13 H 5.208503 3.723416 0.000000 14 H 4.533935 2.529392 1.824097 0.000000 15 H 4.192722 4.825804 4.177698 3.992232 0.000000 16 H 3.694955 3.634070 3.992600 3.018901 1.824098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559866 2.9308838 2.0787681 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0717900686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000071 -0.000122 Rot= 1.000000 -0.000031 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677913204 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. 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 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000054326 -0.000590248 -0.000258390 2 6 -0.000026802 -0.000539059 0.000260132 3 6 0.003823897 0.001098722 0.000008940 4 6 -0.003823697 0.001097219 -0.000001162 5 6 0.000027935 -0.000541468 0.000260360 6 6 0.000053089 -0.000585173 -0.000247891 7 1 0.000000385 -0.000033378 -0.000055327 8 1 -0.000288681 -0.000126067 -0.000068836 9 1 0.000289263 -0.000126841 -0.000069032 10 1 -0.000002364 -0.000093308 -0.000015481 11 1 0.000000417 -0.000033236 -0.000052703 12 1 0.000001122 -0.000095354 -0.000016553 13 1 0.000340699 0.000095505 0.000022180 14 1 0.000632166 0.000188773 0.000106766 15 1 -0.000340409 0.000094798 0.000020876 16 1 -0.000632693 0.000189115 0.000106122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823897 RMS 0.000848766 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 = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027143666 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 7.55395 # 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 0.792840 1.177700 -0.210620 2 6 0 1.407843 -0.037315 0.442430 3 6 0 1.711840 -1.144915 -0.198296 4 6 0 -1.710487 -1.146397 -0.199354 5 6 0 -1.408033 -0.038731 0.441980 6 6 0 -0.794011 1.177320 -0.210119 7 1 0 1.142695 2.073430 0.288454 8 1 0 1.557595 0.018254 1.506641 9 1 0 -1.558398 0.016179 1.506139 10 1 0 -1.129936 1.234264 -1.238282 11 1 0 -1.144018 2.072280 0.290217 12 1 0 1.128122 1.233585 -1.239050 13 1 0 2.115167 -2.000953 0.308220 14 1 0 1.557396 -1.248081 -1.257027 15 1 0 -2.113122 -2.003075 0.306630 16 1 0 -1.555400 -1.248985 -1.258050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510287 0.000000 3 C 2.497850 1.315188 0.000000 4 C 3.415874 3.371340 3.422327 0.000000 5 C 2.597966 2.815877 3.371528 1.315185 0.000000 6 C 1.586851 2.597946 3.416460 2.497939 1.510309 7 H 1.083423 2.132899 3.304330 4.329652 3.315269 8 H 2.208654 1.076132 2.069677 3.866159 3.151460 9 H 3.134439 3.151655 3.866224 2.069643 1.076132 10 H 2.180907 3.298792 3.849383 2.661570 2.126296 11 H 2.191467 3.314446 4.329539 3.304610 2.132862 12 H 1.083146 2.126218 2.661044 3.847464 3.297989 13 H 3.481606 2.091457 1.073328 3.952661 4.034990 14 H 2.750260 2.092003 1.074899 3.436287 3.625317 15 H 4.339297 4.034830 3.952433 1.073328 2.091440 16 H 3.535554 3.624995 3.436388 1.074901 2.092017 6 7 8 9 10 6 C 0.000000 7 H 2.191443 0.000000 8 H 3.133808 2.424845 0.000000 9 H 2.208636 3.607068 3.115993 0.000000 10 H 1.083148 2.863560 4.029405 3.033012 0.000000 11 H 1.083418 2.286714 3.605193 2.424402 1.743209 12 H 2.180931 1.743222 3.033199 4.029333 2.258058 13 H 4.339748 4.188877 2.413358 4.358774 4.836217 14 H 3.536623 3.686859 3.039978 4.352196 3.658434 15 H 3.481666 5.217142 4.358895 2.413282 3.719378 16 H 2.750423 4.550806 4.352028 3.039966 2.519511 11 12 13 14 15 11 H 0.000000 12 H 2.864382 0.000000 13 H 5.216688 3.718943 0.000000 14 H 4.551527 2.518584 1.824260 0.000000 15 H 4.189027 4.834331 4.228290 4.060510 0.000000 16 H 3.687434 3.655791 4.061000 3.112796 1.824261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7821376 2.8902747 2.0651463 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8152085380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000063 -0.000101 Rot= 1.000000 -0.000049 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678473369 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. 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 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.75D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000051404 -0.000539481 -0.000255078 2 6 -0.000109851 -0.000565332 0.000218437 3 6 0.003477811 0.001078062 0.000038506 4 6 -0.003477903 0.001077209 0.000027549 5 6 0.000111522 -0.000568422 0.000218723 6 6 0.000049953 -0.000534157 -0.000243564 7 1 0.000001135 -0.000032097 -0.000049574 8 1 -0.000289654 -0.000135746 -0.000102072 9 1 0.000290455 -0.000136724 -0.000102535 10 1 -0.000004525 -0.000084635 -0.000014084 11 1 -0.000000274 -0.000031962 -0.000046708 12 1 0.000003136 -0.000086832 -0.000015264 13 1 0.000301357 0.000085361 0.000023005 14 1 0.000596211 0.000194786 0.000140770 15 1 -0.000301025 0.000084630 0.000021553 16 1 -0.000596945 0.000195340 0.000140337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477903 RMS 0.000780717 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 = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033027452 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.84457 # 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 0.792459 1.173930 -0.212413 2 6 0 1.406236 -0.039715 0.444251 3 6 0 1.736337 -1.138881 -0.198163 4 6 0 -1.734985 -1.140369 -0.199302 5 6 0 -1.406413 -0.041153 0.443802 6 6 0 -0.793643 1.173589 -0.211825 7 1 0 1.142906 2.070688 0.284615 8 1 0 1.533936 0.009986 1.511673 9 1 0 -1.534679 0.007821 1.511190 10 1 0 -1.130413 1.227463 -1.239869 11 1 0 -1.144148 2.069527 0.286626 12 1 0 1.128479 1.226588 -1.240764 13 1 0 2.139470 -1.993839 0.310330 14 1 0 1.605061 -1.235676 -1.260658 15 1 0 -2.137392 -1.996014 0.308612 16 1 0 -1.603115 -1.236528 -1.261784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510253 0.000000 3 C 2.498040 1.315229 0.000000 4 C 3.426971 3.390114 3.471322 0.000000 5 C 2.596552 2.812649 3.390280 1.315225 0.000000 6 C 1.586103 2.596539 3.427609 2.498136 1.510276 7 H 1.083524 2.132751 3.299480 4.339047 3.314248 8 H 2.208399 1.076182 2.069879 3.864790 3.128676 9 H 3.121889 3.128834 3.864758 2.069842 1.076182 10 H 2.180819 3.297968 3.860439 2.656109 2.126103 11 H 2.191251 3.313337 4.338904 3.299795 2.132711 12 H 1.083138 2.126016 2.655550 3.858310 3.297060 13 H 3.481732 2.091450 1.073329 3.999942 4.050195 14 H 2.750517 2.092025 1.074942 3.505920 3.660744 15 H 4.347877 4.050037 3.999658 1.073329 2.091431 16 H 3.556721 3.660480 3.506104 1.074944 2.092041 6 7 8 9 10 6 C 0.000000 7 H 2.191224 0.000000 8 H 3.121225 2.430035 0.000000 9 H 2.208378 3.595743 3.068616 0.000000 10 H 1.083139 2.864099 4.018954 3.036328 0.000000 11 H 1.083518 2.287055 3.593686 2.429547 1.743402 12 H 2.180843 1.743414 3.036515 4.018837 2.258893 13 H 4.348379 4.184994 2.413547 4.352939 4.844794 14 H 3.557863 3.678790 3.040157 4.368912 3.681074 15 H 3.481795 5.224844 4.353164 2.413465 3.715185 16 H 2.750695 4.568332 4.368862 3.040144 2.509019 11 12 13 14 15 11 H 0.000000 12 H 2.865013 0.000000 13 H 5.224332 3.714719 0.000000 14 H 4.569092 2.508040 1.824392 0.000000 15 H 4.185168 4.842689 4.276862 4.128762 0.000000 16 H 3.679432 3.678177 4.129407 3.208177 1.824394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095972 2.8514932 2.0520722 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5804323969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000061 -0.000080 Rot= 1.000000 -0.000065 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678992599 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-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= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 7.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.83D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000048897 -0.000496634 -0.000245863 2 6 -0.000150715 -0.000581889 0.000173145 3 6 0.003178931 0.001053135 0.000066820 4 6 -0.003179390 0.001052954 0.000054845 5 6 0.000153010 -0.000585908 0.000173420 6 6 0.000047234 -0.000491027 -0.000233148 7 1 0.000001363 -0.000031069 -0.000043667 8 1 -0.000279961 -0.000140979 -0.000130316 9 1 0.000280998 -0.000142217 -0.000131149 10 1 -0.000006012 -0.000075981 -0.000012580 11 1 -0.000000429 -0.000030954 -0.000040512 12 1 0.000004457 -0.000078362 -0.000013901 13 1 0.000270701 0.000077874 0.000022891 14 1 0.000557273 0.000196577 0.000169443 15 1 -0.000270333 0.000077099 0.000021260 16 1 -0.000558230 0.000197381 0.000169311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179390 RMS 0.000721696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038622674 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 8.13521 # 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 0.792073 1.170168 -0.214260 2 6 0 1.404280 -0.042354 0.445834 3 6 0 1.760617 -1.132625 -0.197781 4 6 0 -1.759271 -1.134116 -0.199015 5 6 0 -1.404437 -0.043823 0.445385 6 6 0 -0.793272 1.169872 -0.213570 7 1 0 1.143145 2.067778 0.281009 8 1 0 1.509447 0.000883 1.516029 9 1 0 -1.510103 -0.001403 1.515564 10 1 0 -1.131015 1.220933 -1.241428 11 1 0 -1.144291 2.066600 0.283318 12 1 0 1.128938 1.219827 -1.242474 13 1 0 2.163152 -1.986702 0.312664 14 1 0 1.653105 -1.222437 -1.263577 15 1 0 -2.161035 -1.988937 0.310793 16 1 0 -1.651231 -1.223212 -1.264822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510209 0.000000 3 C 2.498240 1.315259 0.000000 4 C 3.437923 3.408201 3.519889 0.000000 5 C 2.594911 2.808718 3.408331 1.315256 0.000000 6 C 1.585345 2.594907 3.438618 2.498345 1.510232 7 H 1.083626 2.132608 3.294403 4.348169 3.313013 8 H 2.208111 1.076219 2.070041 3.861880 3.104673 9 H 3.108840 3.104776 3.861713 2.070001 1.076219 10 H 2.180807 3.297040 3.871689 2.650960 2.125960 11 H 2.191045 3.311995 4.347987 3.294758 2.132563 12 H 1.083129 2.125864 2.650364 3.869316 3.296008 13 H 3.481858 2.091438 1.073330 4.046495 4.064491 14 H 2.750818 2.092032 1.074964 3.575668 3.695706 15 H 4.356199 4.064344 4.046143 1.073330 2.091417 16 H 3.577944 3.695527 3.575960 1.074967 2.092050 6 7 8 9 10 6 C 0.000000 7 H 2.191017 0.000000 8 H 3.108145 2.435469 0.000000 9 H 2.208085 3.584043 3.019552 0.000000 10 H 1.083130 2.864745 4.008009 3.039543 0.000000 11 H 1.083620 2.287438 3.581772 2.434930 1.743611 12 H 2.180833 1.743624 3.039729 4.007832 2.259954 13 H 4.356757 4.180936 2.413692 4.345249 4.853418 14 H 3.579164 3.670330 3.040289 4.384112 3.704305 15 H 3.481926 5.232153 4.345620 2.413602 3.711280 16 H 2.751014 4.585711 4.384225 3.040276 2.499004 11 12 13 14 15 11 H 0.000000 12 H 2.865770 0.000000 13 H 5.231568 3.710779 0.000000 14 H 4.586510 2.497969 1.824496 0.000000 15 H 4.181136 4.851054 4.324188 4.196882 0.000000 16 H 3.671047 3.701119 4.197726 3.304336 1.824499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8385394 2.8140759 2.0393015 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3618986382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000065 -0.000059 Rot= 1.000000 -0.000079 -0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723479. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.679474303 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4699578. 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 4.26D-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= 1.30D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 2.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000046196 -0.000460632 -0.000232129 2 6 -0.000155969 -0.000588928 0.000125952 3 6 0.002914808 0.001023887 0.000093212 4 6 -0.002915695 0.001024432 0.000080027 5 6 0.000158965 -0.000594156 0.000126133 6 6 0.000044318 -0.000454680 -0.000217941 7 1 0.000001205 -0.000030199 -0.000037887 8 1 -0.000261372 -0.000142134 -0.000151863 9 1 0.000262649 -0.000143693 -0.000153176 10 1 -0.000006857 -0.000067530 -0.000011061 11 1 -0.000000176 -0.000030123 -0.000034377 12 1 0.000005111 -0.000070143 -0.000012565 13 1 0.000246684 0.000072331 0.000022439 14 1 0.000515346 0.000194491 0.000191188 15 1 -0.000246289 0.000071491 0.000020592 16 1 -0.000516532 0.000195587 0.000191455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915695 RMS 0.000668788 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043666397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 8.42586 # 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 0.791684 1.166383 -0.216128 2 6 0 1.402201 -0.045196 0.447149 3 6 0 1.784772 -1.126160 -0.197153 4 6 0 -1.783437 -1.127650 -0.198500 5 6 0 -1.402329 -0.046708 0.446699 6 6 0 -0.792901 1.166139 -0.215313 7 1 0 1.143377 2.064690 0.277661 8 1 0 1.484778 -0.008881 1.519603 9 1 0 -1.485316 -0.011328 1.519153 10 1 0 -1.131709 1.214710 -1.242932 11 1 0 -1.144411 2.063486 0.280332 12 1 0 1.129456 1.213326 -1.244162 13 1 0 2.186583 -1.979455 0.315170 14 1 0 1.701208 -1.208523 -1.265699 15 1 0 -2.184420 -1.981760 0.313115 16 1 0 -1.699437 -1.209189 -1.267079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510162 0.000000 3 C 2.498467 1.315283 0.000000 4 C 3.448789 3.425910 3.568210 0.000000 5 C 2.593187 2.804531 3.425986 1.315280 0.000000 6 C 1.584585 2.593195 3.449546 2.498582 1.510185 7 H 1.083730 2.132447 3.289127 4.357063 3.311675 8 H 2.207801 1.076241 2.070160 3.858076 3.080250 9 H 3.095631 3.080275 3.857724 2.070116 1.076242 10 H 2.180849 3.296125 3.883194 2.646175 2.125856 11 H 2.190828 3.310529 4.356828 3.289527 2.132398 12 H 1.083120 2.125748 2.645537 3.880532 3.294941 13 H 3.481999 2.091419 1.073331 4.092736 4.078370 14 H 2.751183 2.092028 1.074968 3.645299 3.730156 15 H 4.364412 4.078247 4.092299 1.073331 2.091396 16 H 3.599101 3.730097 3.645731 1.074973 2.092049 6 7 8 9 10 6 C 0.000000 7 H 2.190796 0.000000 8 H 3.094903 2.441038 0.000000 9 H 2.207768 3.572279 2.970095 0.000000 10 H 1.083121 2.865429 3.996846 3.042585 0.000000 11 H 1.083723 2.287789 3.569753 2.440441 1.743821 12 H 2.180875 1.743835 3.042769 3.996589 2.261166 13 H 4.365032 4.176697 2.413784 4.336582 4.862246 14 H 3.600404 3.661564 3.040376 4.398023 3.728002 15 H 3.482072 5.239202 4.337151 2.413685 3.707682 16 H 2.751400 4.602836 4.398360 3.040363 2.489616 11 12 13 14 15 11 H 0.000000 12 H 2.866587 0.000000 13 H 5.238522 3.707141 0.000000 14 H 4.603672 2.488517 1.824574 0.000000 15 H 4.176926 4.859574 4.371004 4.264816 0.000000 16 H 3.662368 3.724479 4.265909 3.400646 1.824579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691444 2.7775779 2.0266064 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1540423564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000073 -0.000040 Rot= 1.000000 -0.000092 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.679920495 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 2.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043000 -0.000430292 -0.000215345 2 6 -0.000133124 -0.000586967 0.000079001 3 6 0.002675156 0.000990329 0.000116912 4 6 -0.002676511 0.000991697 0.000102273 5 6 0.000136894 -0.000593725 0.000078998 6 6 0.000040891 -0.000423883 -0.000199306 7 1 0.000000791 -0.000029391 -0.000032490 8 1 -0.000236085 -0.000139753 -0.000166007 9 1 0.000237600 -0.000141706 -0.000167918 10 1 -0.000007134 -0.000059457 -0.000009581 11 1 0.000000361 -0.000029370 -0.000028530 12 1 0.000005158 -0.000062375 -0.000011322 13 1 0.000227452 0.000068157 0.000022003 14 1 0.000470946 0.000189036 0.000205323 15 1 -0.000227037 0.000067224 0.000019897 16 1 -0.000472359 0.000190477 0.000206092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676511 RMS 0.000619857 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 = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.047994560 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 8.71651 # 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 0.791296 1.162537 -0.217991 2 6 0 1.400209 -0.048204 0.448183 3 6 0 1.808886 -1.119495 -0.196288 4 6 0 -1.807568 -1.120978 -0.197771 5 6 0 -1.400297 -0.049775 0.447728 6 6 0 -0.792534 1.162355 -0.217021 7 1 0 1.143575 2.061416 0.274567 8 1 0 1.460511 -0.019136 1.522349 9 1 0 -1.460890 -0.021800 1.521907 10 1 0 -1.132461 1.208803 -1.244360 11 1 0 -1.144472 2.060177 0.277685 12 1 0 1.129991 1.207079 -1.245819 13 1 0 2.210088 -1.972013 0.317806 14 1 0 1.749089 -1.194075 -1.266988 15 1 0 -2.207872 -1.974399 0.315525 16 1 0 -1.747457 -1.194592 -1.268526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.498726 1.315304 0.000000 4 C 3.459616 3.443535 3.616454 0.000000 5 C 2.591517 2.800507 3.443532 1.315299 0.000000 6 C 1.583830 2.591539 3.460441 2.498854 1.510141 7 H 1.083834 2.132253 3.283678 4.365774 3.310348 8 H 2.207483 1.076249 2.070233 3.853985 3.056137 9 H 3.082570 3.056054 3.853383 2.070186 1.076251 10 H 2.180921 3.295328 3.894991 2.641780 2.125775 11 H 2.190582 3.309040 4.365465 3.284129 2.132196 12 H 1.083111 2.125652 2.641091 3.891980 3.293955 13 H 3.482162 2.091397 1.073332 4.139038 4.092281 14 H 2.751616 2.092021 1.074959 3.714617 3.764081 15 H 4.372644 4.092197 4.138497 1.073333 2.091370 16 H 3.620076 3.764187 3.715227 1.074965 2.092045 6 7 8 9 10 6 C 0.000000 7 H 2.190546 0.000000 8 H 3.081808 2.446652 0.000000 9 H 2.207441 3.560742 2.921402 0.000000 10 H 1.083112 2.866083 3.985727 3.045404 0.000000 11 H 1.083827 2.288050 3.557902 2.445984 1.744019 12 H 2.180947 1.744033 3.045587 3.985363 2.262453 13 H 4.373333 4.172274 2.413818 4.327733 4.871405 14 H 3.621470 3.652570 3.040421 4.410911 3.752022 15 H 3.482242 5.246111 4.328569 2.413707 3.704393 16 H 2.751860 4.619610 4.411546 3.040408 2.480950 11 12 13 14 15 11 H 0.000000 12 H 2.867407 0.000000 13 H 5.245307 3.703803 0.000000 14 H 4.620484 2.479773 1.824631 0.000000 15 H 4.172536 4.868359 4.417961 4.332527 0.000000 16 H 3.653475 3.748099 4.333936 3.496547 1.824637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015835 2.7416108 2.0137934 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9517409890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000086 -0.000021 Rot= 1.000000 -0.000102 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680332356 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 4.20D-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= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000039244 -0.000404380 -0.000196960 2 6 -0.000090184 -0.000576766 0.000034515 3 6 0.002452011 0.000952506 0.000137245 4 6 -0.002453841 0.000954847 0.000120817 5 6 0.000094801 -0.000585435 0.000034235 6 6 0.000036858 -0.000397337 -0.000178535 7 1 0.000000244 -0.000028553 -0.000027681 8 1 -0.000206497 -0.000134481 -0.000172845 9 1 0.000208247 -0.000136917 -0.000175490 10 1 -0.000006955 -0.000051905 -0.000008168 11 1 0.000001071 -0.000028607 -0.000023139 12 1 0.000004693 -0.000055230 -0.000010220 13 1 0.000211372 0.000064923 0.000021733 14 1 0.000424974 0.000180810 0.000211894 15 1 -0.000210942 0.000063861 0.000019315 16 1 -0.000426608 0.000182666 0.000213284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453841 RMS 0.000573472 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051626099 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.00716 # 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 0.790913 1.158595 -0.219830 2 6 0 1.398488 -0.051343 0.448937 3 6 0 1.833024 -1.112634 -0.195202 4 6 0 -1.831731 -1.114103 -0.196851 5 6 0 -1.398522 -0.052996 0.448473 6 6 0 -0.792178 1.158485 -0.218667 7 1 0 1.143719 2.057957 0.271698 8 1 0 1.437140 -0.029727 1.524270 9 1 0 -1.437309 -0.032682 1.523828 10 1 0 -1.133244 1.203204 -1.245697 11 1 0 -1.144447 2.056666 0.275383 12 1 0 1.130498 1.201052 -1.247446 13 1 0 2.233932 -1.964297 0.320539 14 1 0 1.796497 -1.179219 -1.267455 15 1 0 -2.231652 -1.966782 0.317976 16 1 0 -1.795051 -1.179529 -1.269178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510082 0.000000 3 C 2.499016 1.315323 0.000000 4 C 3.470438 3.461332 3.664755 0.000000 5 C 2.590020 2.797010 3.461219 1.315319 0.000000 6 C 1.583091 2.590058 3.471343 2.499161 1.510104 7 H 1.083940 2.132010 3.278076 4.374335 3.309133 8 H 2.207171 1.076244 2.070265 3.850149 3.032962 9 H 3.069928 3.032736 3.849213 2.070212 1.076246 10 H 2.181002 3.294744 3.907094 2.637778 2.125705 11 H 2.190293 3.307618 4.373928 3.278588 2.131944 12 H 1.083104 2.125565 2.637025 3.903651 3.293132 13 H 3.482349 2.091374 1.073334 4.185706 4.106599 14 H 2.752107 2.092013 1.074939 3.783447 3.797491 15 H 4.380994 4.106577 4.185034 1.073334 2.091343 16 H 3.640764 3.797817 3.784286 1.074946 2.092041 6 7 8 9 10 6 C 0.000000 7 H 2.190252 0.000000 8 H 3.069126 2.452235 0.000000 9 H 2.207116 3.549692 2.874450 0.000000 10 H 1.083105 2.866644 3.974884 3.047973 0.000000 11 H 1.083931 2.288169 3.546455 2.451481 1.744193 12 H 2.181028 1.744207 3.048155 3.974380 2.263744 13 H 4.381764 4.167670 2.413795 4.319381 4.880986 14 H 3.642260 3.643408 3.040427 4.423043 3.776214 15 H 3.482437 5.252980 4.320574 2.413670 3.701403 16 H 2.752388 4.635945 4.424076 3.040414 2.473046 11 12 13 14 15 11 H 0.000000 12 H 2.868180 0.000000 13 H 5.252011 3.700753 0.000000 14 H 4.636858 2.471770 1.824670 0.000000 15 H 4.167969 4.877476 4.465585 4.399980 0.000000 16 H 3.644436 3.771800 4.401791 3.591548 1.824677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9360053 2.7058679 2.0007144 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7506288866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= 0.000000 0.000102 -0.000005 Rot= 1.000000 -0.000110 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680710689 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4699244. 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= 4.19D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035024 -0.000381651 -0.000178323 2 6 -0.000035249 -0.000559323 -0.000005546 3 6 0.002239657 0.000910533 0.000153789 4 6 -0.002241943 0.000914072 0.000135095 5 6 0.000040800 -0.000570380 -0.000006197 6 6 0.000032273 -0.000373703 -0.000156761 7 1 -0.000000327 -0.000027613 -0.000023601 8 1 -0.000174987 -0.000127005 -0.000173101 9 1 0.000176974 -0.000130042 -0.000176653 10 1 -0.000006459 -0.000044960 -0.000006829 11 1 0.000001860 -0.000027763 -0.000018291 12 1 0.000003827 -0.000048834 -0.000009293 13 1 0.000197062 0.000062317 0.000021637 14 1 0.000378571 0.000170455 0.000211543 15 1 -0.000196617 0.000061074 0.000018833 16 1 -0.000380418 0.000172822 0.000213700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241943 RMS 0.000528765 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054660175 at pt 71 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.29780 # 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 0.790538 1.154519 -0.221640 2 6 0 1.397186 -0.054578 0.449425 3 6 0 1.857229 -1.105581 -0.193913 4 6 0 -1.855972 -1.107026 -0.195772 5 6 0 -1.397147 -0.056343 0.448947 6 6 0 -0.791839 1.154501 -0.220224 7 1 0 1.143798 2.054316 0.269000 8 1 0 1.415053 -0.040513 1.525412 9 1 0 -1.414946 -0.043864 1.524957 10 1 0 -1.134037 1.197893 -1.246928 11 1 0 -1.144308 2.052951 0.273423 12 1 0 1.130935 1.195188 -1.249053 13 1 0 2.258304 -1.956244 0.323349 14 1 0 1.843215 -1.164062 -1.267142 15 1 0 -2.255946 -1.958853 0.320427 16 1 0 -1.842016 -1.164086 -1.269086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510055 0.000000 3 C 2.499329 1.315344 0.000000 4 C 3.481274 3.479506 3.713201 0.000000 5 C 2.588791 2.794334 3.479243 1.315339 0.000000 6 C 1.582378 2.588848 3.482272 2.499496 1.510076 7 H 1.084045 2.131711 3.272341 4.382774 3.308120 8 H 2.206878 1.076227 2.070258 3.847015 3.011228 9 H 3.057921 3.010809 3.845631 2.070199 1.076230 10 H 2.181075 3.294448 3.919503 2.634155 2.125635 11 H 2.189954 3.306335 4.382231 3.272928 2.131632 12 H 1.083098 2.125472 2.633317 3.915508 3.292526 13 H 3.482555 2.091352 1.073336 4.232956 4.121616 14 H 2.752639 2.092008 1.074912 3.851632 3.830398 15 H 4.389531 4.121684 4.232118 1.073336 2.091315 16 H 3.661067 3.831021 3.852769 1.074921 2.092042 6 7 8 9 10 6 C 0.000000 7 H 2.189907 0.000000 8 H 3.057070 2.457734 0.000000 9 H 2.206808 3.539344 2.830001 0.000000 10 H 1.083099 2.867059 3.964515 3.050282 0.000000 11 H 1.084036 2.288111 3.535590 2.456871 1.744333 12 H 2.181102 1.744348 3.050465 3.963823 2.264975 13 H 4.390396 4.162891 2.413722 4.312055 4.891046 14 H 3.662688 3.634126 3.040402 4.434667 3.800431 15 H 3.482655 5.259888 4.313728 2.413577 3.698693 16 H 2.752968 4.651763 4.436230 3.040389 2.465902 11 12 13 14 15 11 H 0.000000 12 H 2.868872 0.000000 13 H 5.258698 3.697963 0.000000 14 H 4.652721 2.464494 1.824694 0.000000 15 H 4.163234 4.886942 4.514251 4.467123 0.000000 16 H 3.635307 3.795394 4.469450 3.685231 1.824704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9725255 2.6701388 1.9872728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5473210439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000001 0.000120 0.000008 Rot= 1.000000 -0.000115 -0.000003 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723223. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681056216 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 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= 1.30D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-10 5.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.16D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000030549 -0.000360895 -0.000160644 2 6 0.000023997 -0.000535868 -0.000039745 3 6 0.002034407 0.000864679 0.000166467 4 6 -0.002037105 0.000869748 0.000144803 5 6 -0.000017386 -0.000549954 -0.000040864 6 6 0.000027285 -0.000351639 -0.000134870 7 1 -0.000000830 -0.000026520 -0.000020332 8 1 -0.000143711 -0.000118010 -0.000167974 9 1 0.000145951 -0.000121814 -0.000172676 10 1 -0.000005802 -0.000038637 -0.000005545 11 1 0.000002657 -0.000026791 -0.000013988 12 1 0.000002681 -0.000043262 -0.000008566 13 1 0.000183434 0.000060108 0.000021644 14 1 0.000332947 0.000158617 0.000205405 15 1 -0.000182968 0.000058607 0.000018347 16 1 -0.000335006 0.000161632 0.000208535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037105 RMS 0.000485284 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 = 0.000000175 at pt 37 Maximum DWI gradient std dev = 0.057121304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.58845 # 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 0.790175 1.150278 -0.223424 2 6 0 1.396409 -0.057876 0.449671 3 6 0 1.881516 -1.098338 -0.192438 4 6 0 -1.880308 -1.099745 -0.194566 5 6 0 -1.396271 -0.059797 0.449169 6 6 0 -0.791522 1.150380 -0.221672 7 1 0 1.143811 2.050501 0.266397 8 1 0 1.394519 -0.051373 1.525850 9 1 0 -1.394044 -0.055271 1.525362 10 1 0 -1.134836 1.192855 -1.248037 11 1 0 -1.144035 2.049031 0.271808 12 1 0 1.131259 1.189411 -1.250665 13 1 0 2.283317 -1.947805 0.326229 14 1 0 1.889069 -1.148693 -1.266111 15 1 0 -2.280859 -1.950573 0.322836 16 1 0 -1.888199 -1.148318 -1.268330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510037 0.000000 3 C 2.499652 1.315369 0.000000 4 C 3.492122 3.498201 3.761826 0.000000 5 C 2.587897 2.792681 3.497731 1.315363 0.000000 6 C 1.581698 2.587977 3.493239 2.499850 1.510059 7 H 1.084151 2.131349 3.266485 4.391108 3.307382 8 H 2.206617 1.076201 2.070222 3.844920 2.991291 9 H 3.046706 2.990610 3.842932 2.070152 1.076204 10 H 2.181127 3.294502 3.932206 2.630883 2.125558 11 H 2.189562 3.305231 4.390378 3.267169 2.131252 12 H 1.083094 2.125364 2.629929 3.927482 3.292167 13 H 3.482774 2.091334 1.073338 4.280912 4.137518 14 H 2.753185 2.092009 1.074880 3.919032 3.862815 15 H 4.398287 4.137716 4.279858 1.073338 2.091289 16 H 3.680905 3.863837 3.920561 1.074891 2.092051 6 7 8 9 10 6 C 0.000000 7 H 2.189507 0.000000 8 H 3.045787 2.463118 0.000000 9 H 2.206525 3.529869 2.788566 0.000000 10 H 1.083096 2.867281 3.954769 3.052336 0.000000 11 H 1.084141 2.287853 3.525419 2.462111 1.744435 12 H 2.181155 1.744451 3.052522 3.953823 2.266099 13 H 4.399270 4.157945 2.413609 4.306110 4.901616 14 H 3.682683 3.624752 3.040352 4.445978 3.824549 15 H 3.482890 5.266891 4.308435 2.413437 3.696235 16 H 2.753581 4.667003 4.448255 3.040338 2.459484 11 12 13 14 15 11 H 0.000000 12 H 2.869466 0.000000 13 H 5.265397 3.695397 0.000000 14 H 4.668014 2.457894 1.824708 0.000000 15 H 4.158341 4.896729 4.564178 4.533880 0.000000 16 H 3.626134 3.818693 4.536887 3.777268 1.824720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0112215 2.6343142 1.9734246 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3395506210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000001 0.000140 0.000019 Rot= 1.000000 -0.000120 -0.000004 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681369753 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 5.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000026087 -0.000341027 -0.000144962 2 6 0.000080931 -0.000507784 -0.000067321 3 6 0.001834264 0.000815398 0.000175584 4 6 -0.001837311 0.000822496 0.000149894 5 6 -0.000073058 -0.000525824 -0.000069017 6 6 0.000022076 -0.000329867 -0.000113403 7 1 -0.000001188 -0.000025248 -0.000017911 8 1 -0.000114398 -0.000108129 -0.000158958 9 1 0.000116929 -0.000112942 -0.000165182 10 1 -0.000005145 -0.000032870 -0.000004268 11 1 0.000003418 -0.000025674 -0.000010145 12 1 0.000001357 -0.000038544 -0.000008056 13 1 0.000169716 0.000058113 0.000021665 14 1 0.000289202 0.000145898 0.000194972 15 1 -0.000169218 0.000056235 0.000017718 16 1 -0.000291487 0.000149769 0.000199391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837311 RMS 0.000442851 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059275064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.87909 # 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 0.789823 1.145847 -0.225203 2 6 0 1.396217 -0.061208 0.449702 3 6 0 1.905880 -1.090912 -0.190786 4 6 0 -1.904737 -1.092258 -0.193273 5 6 0 -1.395942 -0.063349 0.449167 6 6 0 -0.791233 1.146111 -0.222985 7 1 0 1.143772 2.046527 0.263785 8 1 0 1.375686 -0.062207 1.525674 9 1 0 -1.374710 -0.066873 1.525124 10 1 0 -1.135656 1.188090 -1.248998 11 1 0 -1.143604 2.044907 0.270562 12 1 0 1.131422 1.183626 -1.252321 13 1 0 2.309008 -1.938950 0.329192 14 1 0 1.933930 -1.133185 -1.264434 15 1 0 -2.306416 -1.941928 0.325161 16 1 0 -1.933508 -1.132244 -1.267004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510030 0.000000 3 C 2.499971 1.315398 0.000000 4 C 3.502968 3.517496 3.810618 0.000000 5 C 2.587373 2.792160 3.516739 1.315391 0.000000 6 C 1.581058 2.587482 3.504244 2.500214 1.510051 7 H 1.084257 2.130925 3.260516 4.399350 3.306976 8 H 2.206399 1.076167 2.070163 3.844081 2.973347 9 H 3.036369 2.972305 3.841259 2.070080 1.076172 10 H 2.181148 3.294952 3.945199 2.627933 2.125468 11 H 2.189117 3.304316 4.398358 3.261329 2.130802 12 H 1.083092 2.125232 2.626816 3.939479 3.292047 13 H 3.482994 2.091322 1.073340 4.329608 4.154387 14 H 2.753719 2.092017 1.074846 3.985527 3.894743 15 H 4.407261 4.154770 4.328263 1.073340 2.091267 16 H 3.700213 3.896314 3.987587 1.074861 2.092069 6 7 8 9 10 6 C 0.000000 7 H 2.189050 0.000000 8 H 3.035354 2.468381 0.000000 9 H 2.206277 3.521390 2.750400 0.000000 10 H 1.083094 2.867266 3.945742 3.054150 0.000000 11 H 1.084246 2.287387 3.515971 2.467174 1.744495 12 H 2.181179 1.744513 3.054344 3.944444 2.267084 13 H 4.408400 4.152840 2.413468 4.301709 4.912715 14 H 3.702205 3.615297 3.040285 4.457101 3.848495 15 H 3.483135 5.274025 4.304934 2.413259 3.694005 16 H 2.754208 4.681618 4.460357 3.040271 2.453740 11 12 13 14 15 11 H 0.000000 12 H 2.869969 0.000000 13 H 5.272105 3.693017 0.000000 14 H 4.682702 2.451893 1.824715 0.000000 15 H 4.153308 4.906757 4.615427 4.600153 0.000000 16 H 3.616952 3.841518 4.604080 3.867439 1.824730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0521339 2.5983787 1.9591744 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1261961101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000001 0.000159 0.000028 Rot= 1.000000 -0.000122 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681652267 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. 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= 4.21D-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= 1.30D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000021925 -0.000321208 -0.000132179 2 6 0.000130643 -0.000476421 -0.000088219 3 6 0.001638513 0.000763293 0.000181813 4 6 -0.001641835 0.000773192 0.000150476 5 6 -0.000121177 -0.000499839 -0.000090637 6 6 0.000016811 -0.000307245 -0.000092455 7 1 -0.000001342 -0.000023794 -0.000016369 8 1 -0.000088194 -0.000097868 -0.000147588 9 1 0.000091083 -0.000104065 -0.000155942 10 1 -0.000004643 -0.000027515 -0.000002914 11 1 0.000004140 -0.000024422 -0.000006594 12 1 -0.000000081 -0.000034681 -0.000007786 13 1 0.000155472 0.000056186 0.000021646 14 1 0.000248165 0.000132798 0.000181856 15 1 -0.000154927 0.000053741 0.000016807 16 1 -0.000250704 0.000137846 0.000188086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641835 RMS 0.000401456 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061434045 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.16973 # 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 0.789477 1.141203 -0.227016 2 6 0 1.396627 -0.064543 0.449551 3 6 0 1.930290 -1.083308 -0.188953 4 6 0 -1.929238 -1.084560 -0.191937 5 6 0 -1.396160 -0.067006 0.448964 6 6 0 -0.790981 1.141696 -0.224132 7 1 0 1.143712 2.042416 0.261016 8 1 0 1.358591 -0.072919 1.524975 9 1 0 -1.356912 -0.078699 1.524320 10 1 0 -1.136540 1.183633 -1.249765 11 1 0 -1.142987 2.040575 0.269755 12 1 0 1.131365 1.177705 -1.254084 13 1 0 2.335353 -1.929659 0.332276 14 1 0 1.977717 -1.117607 -1.262170 15 1 0 -2.332568 -1.932929 0.327349 16 1 0 -1.977920 -1.115837 -1.265210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.500270 1.315433 0.000000 4 C 3.513782 3.537417 3.859530 0.000000 5 C 2.587224 2.792788 3.536252 1.315425 0.000000 6 C 1.580461 2.587371 3.515280 2.500577 1.510053 7 H 1.084363 2.130443 3.254432 4.407512 3.306952 8 H 2.206231 1.076129 2.070091 3.844610 2.957446 9 H 3.026934 2.955894 3.840605 2.069988 1.076135 10 H 2.181137 3.295839 3.958509 2.625275 2.125366 11 H 2.188623 3.303557 4.406142 3.255429 2.130284 12 H 1.083091 2.125069 2.623922 3.951366 3.292121 13 H 3.483207 2.091319 1.073343 4.379010 4.172203 14 H 2.754211 2.092032 1.074812 4.051023 3.926167 15 H 4.416421 4.172853 4.377258 1.073342 2.091249 16 H 3.718946 3.928510 4.053825 1.074832 2.092101 6 7 8 9 10 6 C 0.000000 7 H 2.188538 0.000000 8 H 3.025776 2.473541 0.000000 9 H 2.206066 3.513999 2.715510 0.000000 10 H 1.083094 2.866970 3.937484 3.055748 0.000000 11 H 1.084350 2.286716 3.507182 2.472048 1.744514 12 H 2.181172 1.744536 3.055955 3.935683 2.267917 13 H 4.417779 4.147585 2.413313 4.298819 4.924376 14 H 3.721245 3.605746 3.040209 4.468066 3.872268 15 H 3.483381 5.281315 4.303325 2.413050 3.691982 16 H 2.754836 4.695584 4.472708 3.040194 2.448616 11 12 13 14 15 11 H 0.000000 12 H 2.870419 0.000000 13 H 5.278779 3.690777 0.000000 14 H 4.696776 2.446392 1.824716 0.000000 15 H 4.148151 4.916890 4.667925 4.665820 0.000000 16 H 3.607792 3.863691 4.671037 3.955639 1.824736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0952730 2.5623936 1.9445653 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9071723613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000002 0.000178 0.000034 Rot= 1.000000 -0.000124 -0.000008 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=4722983. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681904861 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698916. 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= 4.21D-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= 1.30D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000018347 -0.000300976 -0.000123181 2 6 0.000170353 -0.000442793 -0.000102956 3 6 0.001447290 0.000708959 0.000186181 4 6 -0.001450795 0.000722915 0.000146624 5 6 -0.000158743 -0.000473899 -0.000106320 6 6 0.000011577 -0.000282808 -0.000071554 7 1 -0.000001246 -0.000022179 -0.000015787 8 1 -0.000065606 -0.000087539 -0.000135136 9 1 0.000068964 -0.000095721 -0.000146663 10 1 -0.000004438 -0.000022343 -0.000001334 11 1 0.000004867 -0.000023086 -0.000003082 12 1 -0.000001642 -0.000031701 -0.000007796 13 1 0.000140569 0.000054234 0.000021609 14 1 0.000210288 0.000119643 0.000167474 15 1 -0.000139963 0.000050908 0.000015494 16 1 -0.000213128 0.000126385 0.000176426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450795 RMS 0.000361196 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.064001658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.46037 # 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 0.789128 1.136321 -0.228937 2 6 0 1.397628 -0.067847 0.449247 3 6 0 1.954706 -1.075539 -0.186909 4 6 0 -1.953781 -1.076641 -0.190616 5 6 0 -1.396877 -0.070792 0.448582 6 6 0 -0.790774 1.137159 -0.225054 7 1 0 1.143690 2.038197 0.257867 8 1 0 1.343205 -0.083398 1.523845 9 1 0 -1.340497 -0.090857 1.523013 10 1 0 -1.137583 1.179594 -1.250247 11 1 0 -1.142133 2.036023 0.269546 12 1 0 1.130996 1.171469 -1.256060 13 1 0 2.362287 -1.919915 0.335562 14 1 0 2.020375 -1.102041 -1.259354 15 1 0 -2.359210 -1.923614 0.329319 16 1 0 -2.021489 -1.099012 -1.263055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510042 0.000000 3 C 2.500533 1.315475 0.000000 4 C 3.524517 3.557954 3.908489 0.000000 5 C 2.587426 2.794507 3.556188 1.315465 0.000000 6 C 1.579907 2.587628 3.526350 2.500936 1.510063 7 H 1.084469 2.129914 3.248219 4.415618 3.307369 8 H 2.206119 1.076087 2.070014 3.846561 2.943536 9 H 3.018377 2.941230 3.840807 2.069882 1.076097 10 H 2.181092 3.297223 3.972224 2.622898 2.125257 11 H 2.188086 3.302869 4.413681 3.249492 2.129699 12 H 1.083093 2.124869 2.621188 3.962956 3.292288 13 H 3.483399 2.091327 1.073345 4.429043 4.190865 14 H 2.754631 2.092053 1.074780 4.115430 3.957036 15 H 4.425708 4.191907 4.426691 1.073345 2.091234 16 H 3.737069 3.960510 4.119316 1.074807 2.092147 6 7 8 9 10 6 C 0.000000 7 H 2.187975 0.000000 8 H 3.016997 2.478643 0.000000 9 H 2.205891 3.507799 2.683713 0.000000 10 H 1.083097 2.866324 3.930018 3.057154 0.000000 11 H 1.084454 2.285854 3.498873 2.476720 1.744495 12 H 2.181135 1.744522 3.057383 3.927466 2.268601 13 H 4.427390 4.142182 2.413159 4.297221 4.936683 14 H 3.739833 3.596058 3.040129 4.478785 3.895977 15 H 3.483626 5.288796 4.303623 2.412816 3.690163 16 H 2.755461 4.708890 4.485471 3.040115 2.444075 11 12 13 14 15 11 H 0.000000 12 H 2.870896 0.000000 13 H 5.285335 3.688631 0.000000 14 H 4.710248 2.441281 1.824713 0.000000 15 H 4.142894 4.926916 4.721503 4.730711 0.000000 16 H 3.598691 3.885009 4.737821 4.041867 1.824740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1406282 2.5264727 1.9296664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6832026024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000003 0.000195 0.000039 Rot= 1.000000 -0.000126 -0.000012 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=4723011. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682128737 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698954. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000015641 -0.000280370 -0.000119155 2 6 0.000199393 -0.000407176 -0.000112363 3 6 0.001261204 0.000652716 0.000190106 4 6 -0.001264764 0.000672883 0.000138078 5 6 -0.000184724 -0.000449918 -0.000117057 6 6 0.000006326 -0.000255698 -0.000049461 7 1 -0.000000860 -0.000020462 -0.000016401 8 1 -0.000046585 -0.000077181 -0.000122303 9 1 0.000050576 -0.000088360 -0.000138877 10 1 -0.000004668 -0.000017023 0.000000749 11 1 0.000005725 -0.000021783 0.000000755 12 1 -0.000003451 -0.000029724 -0.000008143 13 1 0.000125101 0.000052258 0.000021676 14 1 0.000175660 0.000106513 0.000152702 15 1 -0.000124430 0.000047505 0.000013649 16 1 -0.000178861 0.000115819 0.000166045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264764 RMS 0.000322235 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067459228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.75102 # 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 0.788756 1.131167 -0.231099 2 6 0 1.399198 -0.071060 0.448819 3 6 0 1.979068 -1.067628 -0.184585 4 6 0 -1.978332 -1.068483 -0.189400 5 6 0 -1.398008 -0.074766 0.448030 6 6 0 -0.790629 1.132547 -0.225637 7 1 0 1.143815 2.033921 0.253950 8 1 0 1.329497 -0.093454 1.522369 9 1 0 -1.325195 -0.103567 1.521235 10 1 0 -1.138962 1.176220 -1.250268 11 1 0 -1.140948 2.031218 0.270275 12 1 0 1.130144 1.164620 -1.258441 13 1 0 2.389730 -1.909692 0.339210 14 1 0 2.061827 -1.086633 -1.255973 15 1 0 -2.386185 -1.914055 0.330923 16 1 0 -2.064344 -1.081602 -1.260660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510058 0.000000 3 C 2.500740 1.315522 0.000000 4 C 3.535106 3.579090 3.957402 0.000000 5 C 2.587938 2.797208 3.576397 1.315510 0.000000 6 C 1.579395 2.588224 3.537467 2.501296 1.510080 7 H 1.084575 2.129351 3.241845 4.423716 3.308336 8 H 2.206070 1.076043 2.069939 3.850008 2.931524 9 H 3.010653 2.928046 3.841535 2.069764 1.076058 10 H 2.181016 3.299220 3.986557 2.620815 2.125156 11 H 2.187516 3.302089 4.420887 3.243556 2.129047 12 H 1.083096 2.124625 2.618543 3.973943 3.292366 13 H 3.483560 2.091348 1.073348 4.479623 4.210196 14 H 2.754944 2.092076 1.074748 4.178612 3.987225 15 H 4.435031 4.211847 4.476340 1.073347 2.091218 16 H 3.754533 3.992447 4.184174 1.074787 2.092211 6 7 8 9 10 6 C 0.000000 7 H 2.187362 0.000000 8 H 3.008910 2.483764 0.000000 9 H 2.205743 3.502981 2.654712 0.000000 10 H 1.083102 2.865203 3.923375 3.058393 0.000000 11 H 1.084556 2.284823 3.490711 2.481160 1.744442 12 H 2.181074 1.744476 3.058659 3.919642 2.269151 13 H 4.437223 4.136623 2.413023 4.296503 4.949844 14 H 3.758039 3.586150 3.040049 4.489012 3.919896 15 H 3.483869 5.296540 4.305859 2.412553 3.688568 16 H 2.756098 4.721526 4.498871 3.040039 2.440122 11 12 13 14 15 11 H 0.000000 12 H 2.871555 0.000000 13 H 5.291616 3.686521 0.000000 14 H 4.723156 2.436428 1.824707 0.000000 15 H 4.137568 4.936486 4.775924 4.794547 0.000000 16 H 3.589717 3.905160 4.804591 4.126177 1.824746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1881680 2.4907622 1.9145622 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4555576154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000005 0.000210 0.000043 Rot= 1.000000 -0.000128 -0.000018 0.000004 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) = -231.682325175 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. 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= 4.23D-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= 1.30D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-10 5.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000014164 -0.000260045 -0.000122262 2 6 0.000218779 -0.000368525 -0.000117249 3 6 0.001081129 0.000594204 0.000195651 4 6 -0.001084500 0.000624512 0.000123725 5 6 -0.000199491 -0.000430052 -0.000123978 6 6 0.000000787 -0.000224867 -0.000023730 7 1 -0.000000156 -0.000018819 -0.000018811 8 1 -0.000030711 -0.000066463 -0.000108918 9 1 0.000035566 -0.000082437 -0.000134099 10 1 -0.000005489 -0.000011044 0.000003941 11 1 0.000007001 -0.000020802 0.000005445 12 1 -0.000005848 -0.000029099 -0.000008877 13 1 0.000109276 0.000050449 0.000022087 14 1 0.000144113 0.000093152 0.000137546 15 1 -0.000108574 0.000043261 0.000011036 16 1 -0.000147718 0.000106574 0.000158496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084500 RMS 0.000284829 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072371522 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 11.04165 # 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 0.788318 1.125667 -0.233758 2 6 0 1.401336 -0.074060 0.448303 3 6 0 2.003276 -1.059626 -0.181825 4 6 0 -2.002842 -1.060058 -0.188456 5 6 0 -1.399418 -0.079047 0.447306 6 6 0 -0.790581 1.127962 -0.225642 7 1 0 1.144293 2.029678 0.248513 8 1 0 1.317548 -0.102682 1.520650 9 1 0 -1.310607 -0.117264 1.518975 10 1 0 -1.141034 1.174049 -1.249454 11 1 0 -1.139231 2.026084 0.272659 12 1 0 1.128461 1.156596 -1.261599 13 1 0 2.417604 -1.898922 0.343531 14 1 0 2.101866 -1.071700 -1.251939 15 1 0 -2.413260 -1.904396 0.331860 16 1 0 -2.106696 -1.063284 -1.258199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510080 0.000000 3 C 2.500865 1.315573 0.000000 4 C 3.545423 3.600844 4.006123 0.000000 5 C 2.588701 2.800758 3.596619 1.315560 0.000000 6 C 1.578922 2.589123 3.548676 2.501677 1.510103 7 H 1.084683 2.128779 3.235249 4.431915 3.310091 8 H 2.206098 1.075996 2.069876 3.855204 2.921391 9 H 3.003737 2.915963 3.842212 2.069630 1.076021 10 H 2.180912 3.302090 4.001977 2.619096 2.125090 11 H 2.186928 3.300899 4.427585 3.237703 2.128326 12 H 1.083103 2.124321 2.615885 3.983748 3.292011 13 H 3.483672 2.091387 1.073352 4.530678 4.229938 14 H 2.755090 2.092092 1.074714 4.240255 4.016439 15 H 4.444244 4.232591 4.525848 1.073348 2.091196 16 H 3.771219 4.024549 4.248584 1.074777 2.092299 6 7 8 9 10 6 C 0.000000 7 H 2.186700 0.000000 8 H 3.001370 2.489037 0.000000 9 H 2.205607 3.499996 2.628196 0.000000 10 H 1.083112 2.863341 3.917670 3.059484 0.000000 11 H 1.084658 2.283654 3.482080 2.485279 1.744361 12 H 2.180997 1.744408 3.059811 3.911951 2.269594 13 H 4.447295 4.130889 2.412926 4.295991 4.964338 14 H 3.775983 3.575869 3.039967 4.498210 3.944590 15 H 3.484119 5.304721 4.310258 2.412245 3.687267 16 H 2.756790 4.733448 4.513336 3.039968 2.436851 11 12 13 14 15 11 H 0.000000 12 H 2.872696 0.000000 13 H 5.297336 3.684362 0.000000 14 H 4.735543 2.431648 1.824695 0.000000 15 H 4.132230 4.944953 4.830881 4.856765 0.000000 16 H 3.581021 3.923534 4.871665 4.208575 1.824756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2378049 2.4554472 1.8993547 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2259539210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000008 0.000224 0.000047 Rot= 1.000000 -0.000131 -0.000029 0.000008 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682495618 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. 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= 4.23D-02 4.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000014496 -0.000241435 -0.000137157 2 6 0.000230546 -0.000323293 -0.000117998 3 6 0.000908357 0.000531603 0.000206235 4 6 -0.000910969 0.000579733 0.000100551 5 6 -0.000203862 -0.000417391 -0.000128143 6 6 -0.000005731 -0.000188245 0.000010365 7 1 0.000000772 -0.000017880 -0.000024527 8 1 -0.000017423 -0.000054448 -0.000093532 9 1 0.000023441 -0.000078623 -0.000134483 10 1 -0.000007037 -0.000003520 0.000009831 11 1 0.000009423 -0.000021018 0.000011770 12 1 -0.000009677 -0.000030689 -0.000009756 13 1 0.000093295 0.000049385 0.000023235 14 1 0.000115421 0.000078778 0.000120694 15 1 -0.000092699 0.000037779 0.000007100 16 1 -0.000119359 0.000099263 0.000155816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910969 RMS 0.000249455 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 = 0.000000152 at pt 13 Maximum DWI gradient std dev = 0.079464826 at pt 95 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.33225 # 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 0.787725 1.119674 -0.237453 2 6 0 1.404110 -0.076568 0.447753 3 6 0 2.027089 -1.051673 -0.178298 4 6 0 -2.027181 -1.051329 -0.188141 5 6 0 -1.400887 -0.083873 0.446380 6 6 0 -0.790703 1.123628 -0.224526 7 1 0 1.145559 2.025669 0.239952 8 1 0 1.307789 -0.110127 1.518851 9 1 0 -1.296114 -0.132814 1.516139 10 1 0 -1.144552 1.174292 -1.246974 11 1 0 -1.136524 2.020459 0.278279 12 1 0 1.125171 1.146217 -1.266318 13 1 0 2.445799 -1.887465 0.349176 14 1 0 2.139847 -1.058014 -1.247022 15 1 0 -2.439987 -1.894946 0.331456 16 1 0 -2.148812 -1.043449 -1.255989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.500853 1.315626 0.000000 4 C 3.555190 3.623297 4.054282 0.000000 5 C 2.589628 2.805007 3.616335 1.315610 0.000000 6 C 1.578486 2.590296 3.560059 2.502127 1.510132 7 H 1.084799 2.128245 3.228322 4.440435 3.313182 8 H 2.206236 1.075944 2.069835 3.862863 2.913385 9 H 2.997699 2.904450 3.841758 2.069468 1.075991 10 H 2.180782 3.306422 4.019489 2.617929 2.125120 11 H 2.186350 3.298646 4.433385 3.232135 2.127524 12 H 1.083116 2.123923 2.613037 3.991115 3.290506 13 H 3.483708 2.091454 1.073357 4.582071 4.249633 14 H 2.754957 2.092081 1.074674 4.299464 4.043928 15 H 4.453057 4.254070 4.574465 1.073350 2.091153 16 H 3.786788 4.057197 4.312729 1.074782 2.092424 6 7 8 9 10 6 C 0.000000 7 H 2.185985 0.000000 8 H 2.994191 2.494699 0.000000 9 H 2.205448 3.499925 2.604004 0.000000 10 H 1.083132 2.860140 3.913246 3.060440 0.000000 11 H 1.084763 2.282411 3.471754 2.488845 1.744264 12 H 2.180921 1.744335 3.060869 3.903923 2.269980 13 H 4.457662 4.124945 2.412910 4.294475 4.981232 14 H 3.793834 3.564940 3.039879 4.505206 3.971205 15 H 3.484400 5.313731 4.317559 2.411851 3.686437 16 H 2.757643 4.744492 4.529781 3.039909 2.434542 11 12 13 14 15 11 H 0.000000 12 H 2.874951 0.000000 13 H 5.301879 3.681997 0.000000 14 H 4.747435 2.426638 1.824676 0.000000 15 H 4.127013 4.950951 4.885824 4.915987 0.000000 16 H 3.572987 3.938744 4.939571 4.288692 1.824778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2892027 2.4208592 1.8842146 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9971716418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000014 0.000233 0.000051 Rot= 1.000000 -0.000132 -0.000052 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=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) = -231.682642123 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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= 4.24D-02 3.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-10 5.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017724 -0.000226737 -0.000174789 2 6 0.000236964 -0.000262193 -0.000113762 3 6 0.000745908 0.000459677 0.000228232 4 6 -0.000746407 0.000541552 0.000061020 5 6 -0.000197554 -0.000417198 -0.000130190 6 6 -0.000014909 -0.000140367 0.000062329 7 1 0.000001051 -0.000020289 -0.000037660 8 1 -0.000006282 -0.000038899 -0.000072690 9 1 0.000013815 -0.000078165 -0.000144501 10 1 -0.000008999 0.000007222 0.000023478 11 1 0.000015218 -0.000025618 0.000020517 12 1 -0.000017327 -0.000036566 -0.000008670 13 1 0.000077215 0.000050587 0.000025666 14 1 0.000089629 0.000061532 0.000098735 15 1 -0.000077117 0.000030422 0.000000338 16 1 -0.000093481 0.000095039 0.000161947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746407 RMS 0.000217420 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 = 0.000000153 at pt 9 Maximum DWI gradient std dev = 0.089941310 at pt 190 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 11.62267 # 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 0.786775 1.112922 -0.243306 2 6 0 1.407714 -0.077907 0.447286 3 6 0 2.049696 -1.044181 -0.173332 4 6 0 -2.050783 -1.042335 -0.189240 5 6 0 -1.401984 -0.089699 0.445178 6 6 0 -0.791141 1.120081 -0.221096 7 1 0 1.148506 2.022367 0.224844 8 1 0 1.301525 -0.113503 1.517328 9 1 0 -1.280756 -0.151867 1.512495 10 1 0 -1.151094 1.179625 -1.240988 11 1 0 -1.131816 2.014025 0.290554 12 1 0 1.118580 1.131020 -1.274230 13 1 0 2.473831 -1.875124 0.357480 14 1 0 2.173751 -1.047524 -1.240761 15 1 0 -2.465166 -1.886494 0.328224 16 1 0 -2.190647 -1.021054 -1.254701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510152 0.000000 3 C 2.500592 1.315672 0.000000 4 C 3.563677 3.646435 4.100511 0.000000 5 C 2.590555 2.809723 3.634238 1.315653 0.000000 6 C 1.578088 2.591693 3.571648 2.502750 1.510171 7 H 1.084943 2.127867 3.220932 4.449642 3.318790 8 H 2.206563 1.075887 2.069844 3.874671 2.908442 9 H 2.992860 2.892751 3.837988 2.069246 1.075977 10 H 2.180632 3.313481 4.041072 2.617771 2.125391 11 H 2.185860 3.293927 4.437323 3.227389 2.126629 12 H 1.083155 2.123375 2.609685 3.993187 3.286299 13 H 3.483608 2.091569 1.073368 4.632988 4.268182 14 H 2.754296 2.092002 1.074618 4.353437 4.067641 15 H 4.460748 4.276022 4.620069 1.073353 2.091054 16 H 3.800238 4.090780 4.376117 1.074812 2.092605 6 7 8 9 10 6 C 0.000000 7 H 2.185226 0.000000 8 H 2.987156 2.501174 0.000000 9 H 2.205201 3.505231 2.582570 0.000000 10 H 1.083186 2.854301 3.910988 3.061267 0.000000 11 H 1.084887 2.281284 3.457239 2.491267 1.744195 12 H 2.180882 1.744309 3.061879 3.894669 2.270438 13 H 4.468338 4.118800 2.413060 4.289592 5.002667 14 H 3.811668 3.552936 3.039774 4.507354 4.001848 15 H 3.484768 5.324332 4.329599 2.411277 3.686503 16 H 2.758879 4.754093 4.550061 3.039862 2.433895 11 12 13 14 15 11 H 0.000000 12 H 2.879675 0.000000 13 H 5.303834 3.679142 0.000000 14 H 4.758654 2.420860 1.824649 0.000000 15 H 4.122292 4.951413 4.939097 4.968414 0.000000 16 H 3.566600 3.947504 5.008584 4.364501 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3408651 2.3880048 1.8696349 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7766240876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000027 0.000233 0.000054 Rot= 1.000000 -0.000131 -0.000098 0.000028 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) = -231.682769321 A.U. after 10 cycles NFock= 10 Conv=0.54D-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= 4.24D-02 3.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.48D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025645 -0.000216442 -0.000261314 2 6 0.000239218 -0.000162127 -0.000099936 3 6 0.000603663 0.000365303 0.000272710 4 6 -0.000600154 0.000512618 -0.000013047 5 6 -0.000175113 -0.000435914 -0.000128711 6 6 -0.000031076 -0.000065273 0.000150290 7 1 -0.000004368 -0.000037627 -0.000070281 8 1 0.000002822 -0.000014524 -0.000041927 9 1 0.000007104 -0.000082897 -0.000173421 10 1 -0.000007918 0.000023914 0.000062849 11 1 0.000032099 -0.000047275 0.000029540 12 1 -0.000036430 -0.000051498 0.000006315 13 1 0.000060850 0.000057845 0.000029377 14 1 0.000067576 0.000037254 0.000066860 15 1 -0.000061982 0.000020917 -0.000013551 16 1 -0.000070645 0.000095726 0.000184247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603663 RMS 0.000193579 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 = 0.000000157 at pt 17 Maximum DWI gradient std dev = 0.106692003 at pt 285 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 = 0.28957 NET REACTION COORDINATE UP TO THIS POINT = 11.91224 # 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 0.785139 1.105299 -0.252818 2 6 0 1.412311 -0.076867 0.447117 3 6 0 2.068696 -1.038199 -0.166128 4 6 0 -2.071612 -1.033591 -0.192953 5 6 0 -1.401978 -0.096945 0.443615 6 6 0 -0.792057 1.118335 -0.213569 7 1 0 1.154272 2.020611 0.198336 8 1 0 1.301270 -0.108794 1.516750 9 1 0 -1.263790 -0.176087 1.507746 10 1 0 -1.162754 1.194078 -1.228685 11 1 0 -1.123560 2.006481 0.314351 12 1 0 1.106164 1.107734 -1.287435 13 1 0 2.499617 -1.862152 0.370135 14 1 0 2.198616 -1.044011 -1.232791 15 1 0 -2.485702 -1.880728 0.319891 16 1 0 -2.230083 -0.995562 -1.255393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.499923 1.315701 0.000000 4 C 3.569238 3.669160 4.140397 0.000000 5 C 2.591117 2.814363 3.647371 1.315650 0.000000 6 C 1.577738 2.593116 3.582847 2.503691 1.510231 7 H 1.085170 2.127883 3.213304 4.459549 3.328455 8 H 2.207212 1.075855 2.069978 3.892899 2.908489 9 H 2.989924 2.880329 3.827603 2.068881 1.075980 10 H 2.180479 3.324842 4.068705 2.619403 2.126160 11 H 2.185622 3.284602 4.437503 3.224623 2.125706 12 H 1.083280 2.122658 2.605537 3.985150 3.276974 13 H 3.483284 2.091747 1.073392 4.679713 4.282966 14 H 2.752780 2.091825 1.074562 4.395022 4.083080 15 H 4.465731 4.297047 4.657103 1.073369 2.090849 16 H 3.809244 4.124267 4.434841 1.074867 2.092822 6 7 8 9 10 6 C 0.000000 7 H 2.184482 0.000000 8 H 2.980246 2.508822 0.000000 9 H 2.204764 3.519525 2.565958 0.000000 10 H 1.083335 2.843968 3.912327 3.061962 0.000000 11 H 1.085080 2.280828 3.435106 2.491477 1.744274 12 H 2.180950 1.744470 3.062917 3.883029 2.271320 13 H 4.478742 4.112823 2.413509 4.277874 5.030878 14 H 3.828665 3.539871 3.039709 4.500232 4.038300 15 H 3.485311 5.337099 4.348951 2.410367 3.688185 16 H 2.760775 4.760723 4.576198 3.039770 2.436068 11 12 13 14 15 11 H 0.000000 12 H 2.888794 0.000000 13 H 5.300646 3.675524 0.000000 14 H 4.768228 2.413802 1.824645 0.000000 15 H 4.118963 4.941245 4.985607 5.005372 0.000000 16 H 3.563811 3.944036 5.075764 4.429021 1.824933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3875612 2.3599510 1.8571118 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5864208583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000049 0.000202 0.000053 Rot= 1.000000 -0.000115 -0.000178 0.000052 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682890930 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4698794. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 5.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040562 -0.000201204 -0.000439211 2 6 0.000239703 0.000009530 -0.000065754 3 6 0.000503867 0.000235163 0.000347773 4 6 -0.000505316 0.000482640 -0.000149428 5 6 -0.000118016 -0.000464763 -0.000117256 6 6 -0.000061876 0.000067710 0.000294722 7 1 -0.000031428 -0.000102001 -0.000146576 8 1 0.000011889 0.000026339 -0.000015052 9 1 0.000007659 -0.000092356 -0.000223536 10 1 0.000008540 0.000047145 0.000170621 11 1 0.000078234 -0.000118769 0.000024945 12 1 -0.000084161 -0.000081842 0.000072432 13 1 0.000045257 0.000075972 0.000031277 14 1 0.000048868 0.000001269 0.000038663 15 1 -0.000046141 0.000013984 -0.000043260 16 1 -0.000056517 0.000101182 0.000219640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505316 RMS 0.000194665 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 = 0.000000235 at pt 13 Maximum DWI gradient std dev = 0.160422223 at pt 56 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 = 0.28773 NET REACTION COORDINATE UP TO THIS POINT = 12.19997 # 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 0.782677 1.097385 -0.265584 2 6 0 1.417518 -0.072977 0.447337 3 6 0 2.081600 -1.034635 -0.157141 4 6 0 -2.087179 -1.026049 -0.199347 5 6 0 -1.400558 -0.105036 0.441764 6 6 0 -0.793238 1.118804 -0.201969 7 1 0 1.162207 2.020538 0.160967 8 1 0 1.307827 -0.094687 1.517421 9 1 0 -1.246291 -0.203746 1.502014 10 1 0 -1.178791 1.217546 -1.209779 11 1 0 -1.111510 1.998059 0.348949 12 1 0 1.087841 1.077197 -1.304996 13 1 0 2.520182 -1.849712 0.386475 14 1 0 2.210616 -1.049337 -1.223835 15 1 0 -2.498771 -1.878734 0.306334 16 1 0 -2.263073 -0.969117 -1.258216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510307 0.000000 3 C 2.498894 1.315745 0.000000 4 C 3.570635 3.689099 4.169002 0.000000 5 C 2.590882 2.818264 3.653527 1.315574 0.000000 6 C 1.577344 2.594106 3.592214 2.504931 1.510303 7 H 1.085450 2.128379 3.206331 4.468784 3.341359 8 H 2.208150 1.075911 2.070359 3.916732 2.914188 9 H 2.988989 2.867983 3.810253 2.068309 1.075952 10 H 2.180206 3.339506 4.100062 2.622948 2.127439 11 H 2.185591 3.270299 4.432755 3.224560 2.124894 12 H 1.083471 2.121853 2.600954 3.965710 3.262050 13 H 3.482741 2.091975 1.073417 4.716926 4.291754 14 H 2.750576 2.091674 1.074569 4.418276 4.087358 15 H 4.466797 4.314854 4.680503 1.073403 2.090554 16 H 3.812131 4.154363 4.482504 1.074888 2.092965 6 7 8 9 10 6 C 0.000000 7 H 2.183716 0.000000 8 H 2.973775 2.517013 0.000000 9 H 2.204077 3.542134 2.556492 0.000000 10 H 1.083550 2.829136 3.916994 3.062425 0.000000 11 H 1.085310 2.281585 3.405599 2.489111 1.744523 12 H 2.181022 1.744841 3.063943 3.868888 2.272968 13 H 4.487439 4.107772 2.414324 4.259103 5.063447 14 H 3.842939 3.527176 3.039880 4.482799 4.077626 15 H 3.486036 5.350534 4.374899 2.409137 3.691598 16 H 2.763238 4.762842 4.606530 3.039492 2.441210 11 12 13 14 15 11 H 0.000000 12 H 2.901838 0.000000 13 H 5.291119 3.671440 0.000000 14 H 4.774599 2.406108 1.824701 0.000000 15 H 4.117746 4.919116 5.019677 5.020722 0.000000 16 H 3.565559 3.926603 5.134198 4.474540 1.825042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4229415 2.3400245 1.8483620 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4545919307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000070 0.000129 0.000049 Rot= 1.000000 -0.000081 -0.000253 0.000075 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683034528 A.U. after 10 cycles NFock= 10 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=4698794. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 5.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071011 -0.000194936 -0.000694589 2 6 0.000264929 0.000212860 -0.000019384 3 6 0.000440689 0.000116241 0.000447690 4 6 -0.000488331 0.000442935 -0.000331212 5 6 -0.000022856 -0.000488447 -0.000103023 6 6 -0.000099499 0.000232503 0.000495210 7 1 -0.000075935 -0.000201897 -0.000254190 8 1 0.000030132 0.000076359 -0.000035612 9 1 0.000022226 -0.000105012 -0.000253319 10 1 0.000035522 0.000072904 0.000325351 11 1 0.000145866 -0.000226273 0.000009991 12 1 -0.000154187 -0.000122939 0.000178616 13 1 0.000037028 0.000096603 0.000032457 14 1 0.000024890 -0.000037385 0.000062938 15 1 -0.000028455 0.000017376 -0.000085784 16 1 -0.000061007 0.000109109 0.000224860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694589 RMS 0.000236987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000425 at pt 11 Maximum DWI gradient std dev = 0.198930445 at pt 55 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 = 0.28847 NET REACTION COORDINATE UP TO THIS POINT = 12.48844 # 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 0.779522 1.089598 -0.279687 2 6 0 1.422860 -0.067219 0.447716 3 6 0 2.089639 -1.032879 -0.147524 4 6 0 -2.098292 -1.019694 -0.207187 5 6 0 -1.398286 -0.113096 0.439781 6 6 0 -0.794257 1.120557 -0.188237 7 1 0 1.170286 2.021039 0.118260 8 1 0 1.318691 -0.074656 1.518649 9 1 0 -1.229512 -0.231860 1.495687 10 1 0 -1.196193 1.245357 -1.186869 11 1 0 -1.096874 1.988994 0.388354 12 1 0 1.066060 1.043425 -1.323690 13 1 0 2.536090 -1.838180 0.404213 14 1 0 2.213170 -1.060548 -1.214654 15 1 0 -2.506114 -1.879272 0.289870 16 1 0 -2.289734 -0.943618 -1.262132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510372 0.000000 3 C 2.497755 1.315828 0.000000 4 C 3.568778 3.706025 4.188377 0.000000 5 C 2.589778 2.821530 3.654661 1.315483 0.000000 6 C 1.576737 2.594389 3.599417 2.506300 1.510350 7 H 1.085652 2.129121 3.200354 4.476111 3.354917 8 H 2.209118 1.076013 2.070914 3.943016 2.923593 9 H 2.989050 2.856647 3.789266 2.067665 1.075884 10 H 2.179608 3.354723 4.131258 2.627550 2.128903 11 H 2.185418 3.252783 4.424110 3.226408 2.124212 12 H 1.083596 2.121018 2.596560 3.939057 3.243513 13 H 3.482116 2.092242 1.073425 4.745654 4.296102 14 H 2.748206 2.091594 1.074613 4.427794 4.083801 15 H 4.464749 4.329583 4.693468 1.073433 2.090248 16 H 3.810446 4.180313 4.519871 1.074871 2.093073 6 7 8 9 10 6 C 0.000000 7 H 2.182713 0.000000 8 H 2.967582 2.524886 0.000000 9 H 2.203198 3.568177 2.553151 0.000000 10 H 1.083695 2.811631 3.922615 3.062579 0.000000 11 H 1.085457 2.283416 3.372117 2.485150 1.744760 12 H 2.180821 1.745226 3.064771 3.852908 2.275365 13 H 4.494033 4.103749 2.415376 4.236903 5.096046 14 H 3.854266 3.515743 3.040234 4.459230 4.116033 15 H 3.486835 5.362629 4.404052 2.407836 3.695938 16 H 2.765958 4.760925 4.637733 3.039117 2.448083 11 12 13 14 15 11 H 0.000000 12 H 2.916073 0.000000 13 H 5.276925 3.667463 0.000000 14 H 4.777628 2.398844 1.824752 0.000000 15 H 4.118148 4.889394 5.043669 5.020512 0.000000 16 H 3.570327 3.900447 5.183197 4.504672 1.825097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4488655 2.3266797 1.8428335 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3773683334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000081 0.000053 0.000047 Rot= 1.000000 -0.000047 -0.000287 0.000087 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683225123 A.U. after 10 cycles NFock= 10 Conv=0.95D-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=4698756. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.07D-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= 1.26D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-10 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000127533 -0.000245142 -0.000953840 2 6 0.000331566 0.000383739 0.000008411 3 6 0.000384210 0.000054266 0.000573209 4 6 -0.000506658 0.000435294 -0.000507661 5 6 0.000067391 -0.000539645 -0.000108900 6 6 -0.000119265 0.000349458 0.000736807 7 1 -0.000101804 -0.000263710 -0.000342420 8 1 0.000057579 0.000121490 -0.000078519 9 1 0.000042804 -0.000125526 -0.000251802 10 1 0.000042924 0.000102250 0.000430657 11 1 0.000195906 -0.000295272 0.000021969 12 1 -0.000210648 -0.000164807 0.000237203 13 1 0.000038438 0.000110673 0.000042793 14 1 -0.000004696 -0.000068900 0.000117317 15 1 -0.000014007 0.000022334 -0.000124007 16 1 -0.000076206 0.000123497 0.000198783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953840 RMS 0.000298540 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 = 0.000000630 at pt 9 Maximum DWI gradient std dev = 0.175705882 at pt 26 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 = 0.28997 NET REACTION COORDINATE UP TO THIS POINT = 12.77842 # 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 0.775821 1.081883 -0.294107 2 6 0 1.428241 -0.060457 0.448038 3 6 0 2.094949 -1.032046 -0.137759 4 6 0 -2.106827 -1.013989 -0.215655 5 6 0 -1.395677 -0.120878 0.437732 6 6 0 -0.794933 1.122759 -0.173596 7 1 0 1.177510 2.021290 0.073456 8 1 0 1.331825 -0.051585 1.519786 9 1 0 -1.213644 -0.259470 1.488940 10 1 0 -1.213405 1.274557 -1.161735 11 1 0 -1.080514 1.979264 0.429096 12 1 0 1.042403 1.008523 -1.341901 13 1 0 2.549315 -1.827142 0.422252 14 1 0 2.210539 -1.074784 -1.205314 15 1 0 -2.510388 -1.880949 0.272014 16 1 0 -2.312361 -0.919099 -1.266398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510421 0.000000 3 C 2.496646 1.315920 0.000000 4 C 3.564897 3.721077 4.202537 0.000000 5 C 2.587977 2.824583 3.653203 1.315408 0.000000 6 C 1.575900 2.594018 3.604981 2.507694 1.510380 7 H 1.085791 2.129988 3.195179 4.481448 3.367918 8 H 2.209999 1.076112 2.071502 3.970177 2.935117 9 H 2.989390 2.846513 3.766936 2.067056 1.075817 10 H 2.178743 3.369261 4.161028 2.632625 2.130435 11 H 2.185016 3.233368 4.412809 3.229332 2.123675 12 H 1.083661 2.120252 2.592630 3.908534 3.222868 13 H 3.481505 2.092522 1.073424 4.769466 4.298202 14 H 2.745893 2.091512 1.074644 4.429760 4.076069 15 H 4.460721 4.342577 4.700817 1.073453 2.089950 16 H 3.806067 4.203411 4.550931 1.074853 2.093210 6 7 8 9 10 6 C 0.000000 7 H 2.181496 0.000000 8 H 2.961373 2.532290 0.000000 9 H 2.202250 3.594868 2.554130 0.000000 10 H 1.083780 2.792809 3.927773 3.062567 0.000000 11 H 1.085539 2.286246 3.336665 2.480508 1.744997 12 H 2.180319 1.745619 3.065427 3.835520 2.278576 13 H 4.498994 4.100480 2.416499 4.213701 5.127145 14 H 3.863483 3.505436 3.040599 4.432693 4.152674 15 H 3.487637 5.372847 4.434649 2.406585 3.700678 16 H 2.768752 4.756080 4.668565 3.038779 2.455766 11 12 13 14 15 11 H 0.000000 12 H 2.930110 0.000000 13 H 5.259699 3.663880 0.000000 14 H 4.778027 2.392356 1.824769 0.000000 15 H 4.119521 4.855522 5.062219 5.011941 0.000000 16 H 3.576682 3.869867 5.226087 4.525992 1.825125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4697823 2.3170418 1.8392483 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3352448264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000085 -0.000002 0.000051 Rot= 1.000000 -0.000025 -0.000297 0.000091 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683472482 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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= 4.28D-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= 1.25D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 5.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000205192 -0.000340139 -0.001193184 2 6 0.000416950 0.000535434 0.000014810 3 6 0.000338232 0.000023921 0.000712591 4 6 -0.000533213 0.000467677 -0.000669638 5 6 0.000136942 -0.000616794 -0.000129611 6 6 -0.000117890 0.000418254 0.000993565 7 1 -0.000112335 -0.000291651 -0.000408187 8 1 0.000086145 0.000162541 -0.000110579 9 1 0.000061122 -0.000151150 -0.000246607 10 1 0.000036572 0.000131325 0.000492044 11 1 0.000229129 -0.000329498 0.000052998 12 1 -0.000251644 -0.000203742 0.000253002 13 1 0.000044332 0.000122769 0.000059566 14 1 -0.000032434 -0.000096581 0.000162873 15 1 -0.000004852 0.000024019 -0.000156153 16 1 -0.000091863 0.000143615 0.000172510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193184 RMS 0.000363459 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 = 0.000000676 at pt 13 Maximum DWI gradient std dev = 0.143935430 at pt 18 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 13.06887 # 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 0.771658 1.074144 -0.308479 2 6 0 1.433692 -0.053091 0.448192 3 6 0 2.098766 -1.031649 -0.127974 4 6 0 -2.113943 -1.008549 -0.224412 5 6 0 -1.392974 -0.128395 0.435640 6 6 0 -0.795231 1.124987 -0.158548 7 1 0 1.183540 2.020936 0.027865 8 1 0 1.346334 -0.026761 1.520524 9 1 0 -1.198559 -0.286516 1.481804 10 1 0 -1.229889 1.303876 -1.135169 11 1 0 -1.062868 1.968823 0.469808 12 1 0 1.017569 0.973288 -1.359082 13 1 0 2.561113 -1.816228 0.440272 14 1 0 2.204992 -1.090683 -1.195743 15 1 0 -2.513125 -1.883031 0.253362 16 1 0 -2.332537 -0.895165 -1.270667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510463 0.000000 3 C 2.495629 1.316004 0.000000 4 C 3.559687 3.735106 4.213877 0.000000 5 C 2.585623 2.827697 3.650450 1.315346 0.000000 6 C 1.574867 2.593087 3.609326 2.509047 1.510405 7 H 1.085905 2.130924 3.190643 4.484955 3.379990 8 H 2.210768 1.076206 2.072077 3.997778 2.948069 9 H 2.989693 2.837532 3.744191 2.066503 1.075760 10 H 2.177701 3.382758 4.189160 2.637866 2.132004 11 H 2.184414 3.212696 4.399558 3.232869 2.123314 12 H 1.083702 2.119635 2.589283 3.875761 3.200852 13 H 3.480952 2.092796 1.073421 4.790648 4.299257 14 H 2.743749 2.091417 1.074663 4.427577 4.066052 15 H 4.455373 4.354768 4.705296 1.073468 2.089668 16 H 3.800001 4.224695 4.578299 1.074844 2.093370 6 7 8 9 10 6 C 0.000000 7 H 2.180140 0.000000 8 H 2.955014 2.539212 0.000000 9 H 2.201311 3.621142 2.558408 0.000000 10 H 1.083843 2.773348 3.931949 3.062495 0.000000 11 H 1.085596 2.290061 3.300093 2.475702 1.745279 12 H 2.179573 1.746062 3.065993 3.816932 2.282650 13 H 4.502708 4.097757 2.417607 4.190459 5.156429 14 H 3.871215 3.496105 3.040943 4.404555 4.187599 15 H 3.488410 5.381184 4.466191 2.405414 3.705549 16 H 2.771485 4.748960 4.698825 3.038496 2.463731 11 12 13 14 15 11 H 0.000000 12 H 2.943492 0.000000 13 H 5.240298 3.660820 0.000000 14 H 4.776353 2.386761 1.824770 0.000000 15 H 4.121513 4.819164 5.078119 4.998836 0.000000 16 H 3.583816 3.836945 5.265309 4.542357 1.825146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4884228 2.3094035 1.8368198 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3150202600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000088 -0.000043 0.000056 Rot= 1.000000 -0.000011 -0.000298 0.000092 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683776724 A.U. after 10 cycles NFock= 10 Conv=0.52D-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= 4.29D-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= 1.24D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 7.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-12 3.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000295665 -0.000455032 -0.001405213 2 6 0.000507023 0.000679250 0.000006295 3 6 0.000305475 0.000007688 0.000850444 4 6 -0.000564536 0.000523927 -0.000817461 5 6 0.000189081 -0.000699945 -0.000154911 6 6 -0.000099402 0.000453164 0.001242572 7 1 -0.000118478 -0.000305811 -0.000459966 8 1 0.000113148 0.000200696 -0.000133786 9 1 0.000075960 -0.000177267 -0.000245676 10 1 0.000027015 0.000156323 0.000533396 11 1 0.000254657 -0.000348748 0.000087803 12 1 -0.000284048 -0.000238576 0.000252125 13 1 0.000051728 0.000135482 0.000077336 14 1 -0.000056559 -0.000121859 0.000198578 15 1 0.000000333 0.000024720 -0.000184884 16 1 -0.000105732 0.000165987 0.000153348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405213 RMS 0.000426926 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 = 0.000000515 at pt 11 Maximum DWI gradient std dev = 0.119108739 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 13.35944 # 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 0.767079 1.066314 -0.322672 2 6 0 1.439257 -0.045297 0.448116 3 6 0 2.101735 -1.031446 -0.118186 4 6 0 -2.120264 -1.003148 -0.233319 5 6 0 -1.390285 -0.135702 0.433520 6 6 0 -0.795152 1.127030 -0.143300 7 1 0 1.188257 2.019821 -0.017956 8 1 0 1.361830 -0.000733 1.520703 9 1 0 -1.184120 -0.313115 1.474277 10 1 0 -1.245464 1.332739 -1.107532 11 1 0 -1.044164 1.957644 0.509925 12 1 0 0.991885 0.938044 -1.375048 13 1 0 2.572169 -1.805204 0.458200 14 1 0 2.197658 -1.107639 -1.185854 15 1 0 -2.515125 -1.885156 0.234126 16 1 0 -2.351157 -0.871475 -1.274777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510502 0.000000 3 C 2.494738 1.316080 0.000000 4 C 3.553505 3.748602 4.223663 0.000000 5 C 2.582806 2.831023 3.647045 1.315297 0.000000 6 C 1.573666 2.591661 3.612700 2.510315 1.510430 7 H 1.086011 2.131886 3.186648 4.486762 3.391016 8 H 2.211413 1.076301 2.072628 4.025718 2.962147 9 H 2.989821 2.829636 3.721395 2.066009 1.075711 10 H 2.176537 3.395107 4.215675 2.643083 2.133573 11 H 2.183641 3.191077 4.384731 3.236771 2.123143 12 H 1.083737 2.119205 2.586574 3.841516 3.177827 13 H 3.480478 2.093051 1.073419 4.810449 4.299871 14 H 2.741844 2.091316 1.074673 4.422973 4.054672 15 H 4.449052 4.366694 4.708327 1.073480 2.089405 16 H 3.792746 4.244782 4.603427 1.074842 2.093542 6 7 8 9 10 6 C 0.000000 7 H 2.178692 0.000000 8 H 2.948444 2.545631 0.000000 9 H 2.200425 3.646578 2.565463 0.000000 10 H 1.083901 2.753590 3.934939 3.062407 0.000000 11 H 1.085648 2.294826 3.262777 2.471014 1.745623 12 H 2.178628 1.746569 3.066519 3.797243 2.287592 13 H 4.505402 4.095455 2.418667 4.167548 5.183871 14 H 3.877830 3.487676 3.041266 4.375384 4.220978 15 H 3.489129 5.387712 4.498568 2.404342 3.710382 16 H 2.774061 4.739900 4.728549 3.038263 2.471657 11 12 13 14 15 11 H 0.000000 12 H 2.956045 0.000000 13 H 5.219153 3.658347 0.000000 14 H 4.772948 2.382121 1.824766 0.000000 15 H 4.123943 4.781111 5.092855 4.983092 0.000000 16 H 3.591282 3.802676 5.302283 4.555809 1.825164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5062836 2.3028656 1.8351242 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3095802233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000090 -0.000074 0.000063 Rot= 1.000000 -0.000001 -0.000297 0.000093 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722875. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684134012 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4698796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000392078 -0.000574590 -0.001583989 2 6 0.000596597 0.000814917 -0.000014268 3 6 0.000284362 0.000000652 0.000978257 4 6 -0.000599850 0.000593454 -0.000949162 5 6 0.000226662 -0.000778518 -0.000179706 6 6 -0.000067766 0.000460775 0.001469464 7 1 -0.000124916 -0.000315153 -0.000501147 8 1 0.000138121 0.000235672 -0.000153511 9 1 0.000087343 -0.000201310 -0.000248665 10 1 0.000018695 0.000175450 0.000564611 11 1 0.000276087 -0.000361873 0.000119181 12 1 -0.000310704 -0.000268347 0.000247069 13 1 0.000059485 0.000148965 0.000093529 14 1 -0.000077264 -0.000144591 0.000228873 15 1 0.000002607 0.000026183 -0.000211128 16 1 -0.000117381 0.000188315 0.000140591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583989 RMS 0.000485906 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 = 0.000000539 at pt 23 Maximum DWI gradient std dev = 0.101429624 at pt 25 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 13.65005 # 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 0.762117 1.058356 -0.336626 2 6 0 1.444969 -0.037161 0.447769 3 6 0 2.104210 -1.031309 -0.108384 4 6 0 -2.126141 -0.997649 -0.242313 5 6 0 -1.387664 -0.142847 0.431386 6 6 0 -0.794708 1.128769 -0.127958 7 1 0 1.191620 2.017882 -0.063704 8 1 0 1.378134 0.026244 1.520217 9 1 0 -1.170235 -0.339382 1.466354 10 1 0 -1.260072 1.360833 -1.079034 11 1 0 -1.024558 1.945721 0.549169 12 1 0 0.965554 0.902960 -1.389729 13 1 0 2.582874 -1.793921 0.476023 14 1 0 2.189136 -1.125357 -1.175568 15 1 0 -2.516841 -1.887122 0.214386 16 1 0 -2.368735 -0.847792 -1.278645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510536 0.000000 3 C 2.493995 1.316145 0.000000 4 C 3.546559 3.761858 4.232605 0.000000 5 C 2.579591 2.834652 3.643337 1.315258 0.000000 6 C 1.572324 2.589789 3.615252 2.511463 1.510454 7 H 1.086117 2.132836 3.183140 4.486966 3.400966 8 H 2.211922 1.076398 2.073150 4.053987 2.977211 9 H 2.989714 2.822791 3.698724 2.065578 1.075668 10 H 2.175295 3.406282 4.240625 2.648135 2.135112 11 H 2.182718 3.168700 4.368555 3.240888 2.123167 12 H 1.083771 2.118977 2.584527 3.806239 3.154014 13 H 3.480092 2.093283 1.073419 4.829584 4.300374 14 H 2.740221 2.091215 1.074680 4.416888 4.042416 15 H 4.441961 4.378672 4.710702 1.073491 2.089168 16 H 3.784578 4.264032 4.627140 1.074845 2.093717 6 7 8 9 10 6 C 0.000000 7 H 2.177188 0.000000 8 H 2.941647 2.551512 0.000000 9 H 2.199618 3.670985 2.575028 0.000000 10 H 1.083957 2.733752 3.936669 3.062319 0.000000 11 H 1.085699 2.300492 3.224942 2.466606 1.746026 12 H 2.177516 1.747140 3.067024 3.776535 2.293379 13 H 4.507213 4.093499 2.419657 4.145150 5.209502 14 H 3.883542 3.480120 3.041573 4.345444 4.252940 15 H 3.489777 5.392502 4.531777 2.403387 3.715053 16 H 2.776407 4.729090 4.757793 3.038075 2.479315 11 12 13 14 15 11 H 0.000000 12 H 2.967696 0.000000 13 H 5.196522 3.656490 0.000000 14 H 4.768026 2.378464 1.824763 0.000000 15 H 4.126703 4.741816 5.107273 4.965731 0.000000 16 H 3.598810 3.767619 5.337832 4.567479 1.825181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5242349 2.2969242 1.8339161 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3148382746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000092 -0.000099 0.000069 Rot= 1.000000 0.000007 -0.000293 0.000093 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684538470 A.U. after 10 cycles NFock= 10 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=4698836. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.34D-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= 1.21D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 3.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000488617 -0.000689943 -0.001725329 2 6 0.000682906 0.000939573 -0.000045194 3 6 0.000272985 0.000000892 0.001091310 4 6 -0.000638168 0.000670126 -0.001062161 5 6 0.000251179 -0.000848096 -0.000201507 6 6 -0.000026776 0.000444448 0.001665542 7 1 -0.000132936 -0.000322560 -0.000532231 8 1 0.000160853 0.000266793 -0.000172522 9 1 0.000095387 -0.000221998 -0.000253991 10 1 0.000013061 0.000187866 0.000588510 11 1 0.000293987 -0.000371705 0.000144178 12 1 -0.000331961 -0.000292124 0.000242292 13 1 0.000067048 0.000162724 0.000107027 14 1 -0.000094764 -0.000164372 0.000256230 15 1 0.000002494 0.000029097 -0.000234817 16 1 -0.000126676 0.000209281 0.000132664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725329 RMS 0.000538161 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 = 0.000000554 at pt 23 Maximum DWI gradient std dev = 0.088943774 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 13.94068 # 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 0.756804 1.050255 -0.350302 2 6 0 1.450856 -0.028729 0.447120 3 6 0 2.106404 -1.031164 -0.098558 4 6 0 -2.131795 -0.991965 -0.251359 5 6 0 -1.385147 -0.149873 0.429248 6 6 0 -0.793920 1.130129 -0.112587 7 1 0 1.193621 2.015099 -0.109169 8 1 0 1.395164 0.054036 1.518987 9 1 0 -1.156848 -0.365409 1.458033 10 1 0 -1.273700 1.387956 -1.049827 11 1 0 -1.004186 1.933064 0.587371 12 1 0 0.938737 0.868156 -1.403095 13 1 0 2.593466 -1.782284 0.493743 14 1 0 2.179775 -1.143683 -1.164815 15 1 0 -2.518562 -1.888803 0.194174 16 1 0 -2.385584 -0.823946 -1.282218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510562 0.000000 3 C 2.493411 1.316200 0.000000 4 C 3.538991 3.775062 4.241134 0.000000 5 C 2.576036 2.838646 3.639530 1.315229 0.000000 6 C 1.570870 2.587517 3.617079 2.512460 1.510477 7 H 1.086222 2.133743 3.180095 4.485650 3.409846 8 H 2.212283 1.076499 2.073637 4.082607 2.993199 9 H 2.989355 2.816988 3.676278 2.065216 1.075628 10 H 2.174011 3.416292 4.264054 2.652905 2.136587 11 H 2.181667 3.145717 4.351197 3.245114 2.123384 12 H 1.083805 2.118953 2.583153 3.770241 3.129585 13 H 3.479801 2.093487 1.073421 4.848492 4.300964 14 H 2.738913 2.091119 1.074686 4.409882 4.029562 15 H 4.434246 4.390916 4.712913 1.073501 2.088963 16 H 3.775672 4.282669 4.649940 1.074853 2.093888 6 7 8 9 10 6 C 0.000000 7 H 2.175662 0.000000 8 H 2.934637 2.556810 0.000000 9 H 2.198909 3.694272 2.586970 0.000000 10 H 1.084012 2.714005 3.937129 3.062239 0.000000 11 H 1.085752 2.307002 3.186775 2.462587 1.746481 12 H 2.176268 1.747767 3.067520 3.754892 2.299972 13 H 4.508234 4.091844 2.420563 4.123378 5.233355 14 H 3.888479 3.473441 3.041865 4.314870 4.283563 15 H 3.490336 5.395626 4.565852 2.402568 3.719458 16 H 2.778460 4.716666 4.786612 3.037931 2.486525 11 12 13 14 15 11 H 0.000000 12 H 2.978412 0.000000 13 H 5.172589 3.655264 0.000000 14 H 4.761737 2.375805 1.824765 0.000000 15 H 4.129722 4.701596 5.121906 4.947366 0.000000 16 H 3.606207 3.732148 5.372466 4.578048 1.825195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5428297 2.2912676 1.8330350 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3280828691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000094 -0.000119 0.000075 Rot= 1.000000 0.000014 -0.000289 0.000092 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684982925 A.U. after 10 cycles NFock= 10 Conv=0.90D-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=4698836. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 7.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000579972 -0.000795084 -0.001826720 2 6 0.000764018 0.001050158 -0.000084635 3 6 0.000269619 0.000007080 0.001186601 4 6 -0.000678482 0.000749600 -0.001154144 5 6 0.000263591 -0.000906988 -0.000219019 6 6 0.000019808 0.000406940 0.001825155 7 1 -0.000142489 -0.000328635 -0.000552927 8 1 0.000181118 0.000293337 -0.000192047 9 1 0.000100172 -0.000238666 -0.000260421 10 1 0.000010381 0.000193289 0.000605498 11 1 0.000307923 -0.000378888 0.000161659 12 1 -0.000347336 -0.000309213 0.000239084 13 1 0.000074043 0.000176184 0.000117238 14 1 -0.000109145 -0.000180776 0.000281787 15 1 0.000000288 0.000033640 -0.000255578 16 1 -0.000133538 0.000228021 0.000128471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826720 RMS 0.000582114 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 = 0.000000561 at pt 23 Maximum DWI gradient std dev = 0.079882652 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 14.23130 # 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 0.751177 1.042010 -0.363671 2 6 0 1.456946 -0.020031 0.446145 3 6 0 2.108452 -1.030965 -0.088694 4 6 0 -2.137378 -0.986035 -0.260433 5 6 0 -1.382756 -0.156818 0.427118 6 6 0 -0.792810 1.131053 -0.097239 7 1 0 1.194275 2.011486 -0.154177 8 1 0 1.412891 0.082568 1.516943 9 1 0 -1.143925 -0.391269 1.449314 10 1 0 -1.286358 1.413957 -1.020047 11 1 0 -0.983184 1.919693 0.624413 12 1 0 0.911591 0.833736 -1.415144 13 1 0 2.604102 -1.770226 0.511359 14 1 0 2.169786 -1.162528 -1.153535 15 1 0 -2.520495 -1.890106 0.173506 16 1 0 -2.401912 -0.799813 -1.285459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510577 0.000000 3 C 2.492997 1.316245 0.000000 4 C 3.530917 3.788348 4.249540 0.000000 5 C 2.572199 2.843059 3.635757 1.315212 0.000000 6 C 1.569334 2.584891 3.618248 2.513277 1.510497 7 H 1.086327 2.134583 3.177501 4.482893 3.417680 8 H 2.212488 1.076604 2.074086 4.111616 3.010094 9 H 2.988748 2.812240 3.654126 2.064929 1.075589 10 H 2.172722 3.425166 4.286001 2.657294 2.137970 11 H 2.180515 3.122265 4.332795 3.249365 2.123789 12 H 1.083838 2.119133 2.582452 3.733783 3.104699 13 H 3.479610 2.093658 1.073424 4.867469 4.301770 14 H 2.737942 2.091032 1.074690 4.402322 4.016276 15 H 4.426025 4.403584 4.715297 1.073511 2.088792 16 H 3.766162 4.300849 4.672159 1.074865 2.094049 6 7 8 9 10 6 C 0.000000 7 H 2.174145 0.000000 8 H 2.927459 2.561476 0.000000 9 H 2.198312 3.716395 2.601231 0.000000 10 H 1.084067 2.694497 3.936351 3.062168 0.000000 11 H 1.085807 2.314293 3.148461 2.459033 1.746979 12 H 2.174915 1.748439 3.068010 3.732413 2.307323 13 H 4.508528 4.090464 2.421370 4.102315 5.255465 14 H 3.892718 3.467665 3.042139 4.283730 4.312891 15 H 3.490788 5.397157 4.600846 2.401904 3.723505 16 H 2.780166 4.702739 4.815057 3.037832 2.493126 11 12 13 14 15 11 H 0.000000 12 H 2.988188 0.000000 13 H 5.147514 3.654672 0.000000 14 H 4.754199 2.374145 1.824774 0.000000 15 H 4.132942 4.660723 5.137121 4.928402 0.000000 16 H 3.613324 3.696567 5.406518 4.587962 1.825207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5624519 2.2856830 1.8323626 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3472303914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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\yhl211\year 3\phy computational\chair boat\boat irc 50.chk" B after Tr= -0.000096 -0.000136 0.000081 Rot= 1.000000 0.000020 -0.000284 0.000092 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685459353 A.U. after 10 cycles NFock= 10 Conv=0.95D-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= 4.34D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000661276 -0.000885455 -0.001887156 2 6 0.000838410 0.001144029 -0.000130343 3 6 0.000272674 0.000017981 0.001262070 4 6 -0.000719914 0.000828200 -0.001223266 5 6 0.000264741 -0.000954789 -0.000231805 6 6 0.000068437 0.000351192 0.001944652 7 1 -0.000153022 -0.000333186 -0.000562974 8 1 0.000198676 0.000314643 -0.000212519 9 1 0.000101809 -0.000250952 -0.000267097 10 1 0.000010458 0.000191867 0.000615314 11 1 0.000317256 -0.000383359 0.000171398 12 1 -0.000356230 -0.000319246 0.000237523 13 1 0.000080144 0.000188808 0.000123804 14 1 -0.000120435 -0.000193393 0.000306033 15 1 -0.000003781 0.000039780 -0.000272969 16 1 -0.000137946 0.000243879 0.000127337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944652 RMS 0.000616709 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 = 0.000000560 at pt 23 Maximum DWI gradient std dev = 0.073803672 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 14.52193 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29065 3 -0.00423 0.58122 4 -0.00885 0.87180 5 -0.01441 1.16236 6 -0.02044 1.45291 7 -0.02658 1.74347 8 -0.03257 2.03403 9 -0.03820 2.32459 10 -0.04334 2.61510 11 -0.04789 2.90552 12 -0.05183 3.19582 13 -0.05519 3.48604 14 -0.05809 3.77633 15 -0.06060 4.06675 16 -0.06280 4.35728 17 -0.06473 4.64787 18 -0.06643 4.93849 19 -0.06792 5.22913 20 -0.06924 5.51976 21 -0.07039 5.81039 22 -0.07141 6.10100 23 -0.07231 6.39159 24 -0.07312 6.68217 25 -0.07384 6.97275 26 -0.07450 7.26334 27 -0.07511 7.55395 28 -0.07567 7.84457 29 -0.07619 8.13521 30 -0.07667 8.42586 31 -0.07712 8.71651 32 -0.07753 9.00716 33 -0.07791 9.29780 34 -0.07825 9.58845 35 -0.07857 9.87909 36 -0.07885 10.16973 37 -0.07910 10.46037 38 -0.07933 10.75102 39 -0.07952 11.04165 40 -0.07969 11.33225 41 -0.07984 11.62267 42 -0.07997 11.91224 43 -0.08009 12.19997 44 -0.08023 12.48844 45 -0.08042 12.77842 46 -0.08067 13.06887 47 -0.08098 13.35944 48 -0.08133 13.65005 49 -0.08174 13.94068 50 -0.08218 14.23130 51 -0.08266 14.52193 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751177 1.042010 -0.363671 2 6 0 1.456946 -0.020031 0.446145 3 6 0 2.108452 -1.030965 -0.088694 4 6 0 -2.137378 -0.986035 -0.260433 5 6 0 -1.382756 -0.156818 0.427118 6 6 0 -0.792810 1.131053 -0.097239 7 1 0 1.194275 2.011486 -0.154177 8 1 0 1.412891 0.082568 1.516943 9 1 0 -1.143925 -0.391269 1.449314 10 1 0 -1.286358 1.413957 -1.020047 11 1 0 -0.983184 1.919693 0.624413 12 1 0 0.911591 0.833736 -1.415144 13 1 0 2.604102 -1.770226 0.511359 14 1 0 2.169786 -1.162528 -1.153535 15 1 0 -2.520495 -1.890106 0.173506 16 1 0 -2.401912 -0.799813 -1.285459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510577 0.000000 3 C 2.492997 1.316245 0.000000 4 C 3.530917 3.788348 4.249540 0.000000 5 C 2.572199 2.843059 3.635757 1.315212 0.000000 6 C 1.569334 2.584891 3.618248 2.513277 1.510497 7 H 1.086327 2.134583 3.177501 4.482893 3.417680 8 H 2.212488 1.076604 2.074086 4.111616 3.010094 9 H 2.988748 2.812240 3.654126 2.064929 1.075589 10 H 2.172722 3.425166 4.286001 2.657294 2.137970 11 H 2.180515 3.122265 4.332795 3.249365 2.123789 12 H 1.083838 2.119133 2.582452 3.733783 3.104699 13 H 3.479610 2.093658 1.073424 4.867469 4.301770 14 H 2.737942 2.091032 1.074690 4.402322 4.016276 15 H 4.426025 4.403584 4.715297 1.073511 2.088792 16 H 3.766162 4.300849 4.672159 1.074865 2.094049 6 7 8 9 10 6 C 0.000000 7 H 2.174145 0.000000 8 H 2.927459 2.561476 0.000000 9 H 2.198312 3.716395 2.601231 0.000000 10 H 1.084067 2.694497 3.936351 3.062168 0.000000 11 H 1.085807 2.314293 3.148461 2.459033 1.746979 12 H 2.174915 1.748439 3.068010 3.732413 2.307323 13 H 4.508528 4.090464 2.421370 4.102315 5.255465 14 H 3.892718 3.467665 3.042139 4.283730 4.312891 15 H 3.490788 5.397157 4.600846 2.401904 3.723505 16 H 2.780166 4.702739 4.815057 3.037832 2.493126 11 12 13 14 15 11 H 0.000000 12 H 2.988188 0.000000 13 H 5.147514 3.654672 0.000000 14 H 4.754199 2.374145 1.824774 0.000000 15 H 4.132942 4.660723 5.137121 4.928402 0.000000 16 H 3.613324 3.696567 5.406518 4.587962 1.825207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5624519 2.2856830 1.8323626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17085 -11.16905 -11.16878 -11.16843 -11.15518 Alpha occ. eigenvalues -- -11.15320 -1.09625 -1.04740 -0.97439 -0.86669 Alpha occ. eigenvalues -- -0.77314 -0.73472 -0.65902 -0.62512 -0.60721 Alpha occ. eigenvalues -- -0.58494 -0.55985 -0.52397 -0.49482 -0.48091 Alpha occ. eigenvalues -- -0.45771 -0.35929 -0.35726 Alpha virt. eigenvalues -- 0.18189 0.20591 0.27580 0.28198 0.31236 Alpha virt. eigenvalues -- 0.31759 0.32882 0.33802 0.35922 0.37736 Alpha virt. eigenvalues -- 0.40466 0.42229 0.45549 0.47367 0.56521 Alpha virt. eigenvalues -- 0.59466 0.62221 0.84085 0.92951 0.93394 Alpha virt. eigenvalues -- 0.95467 0.96978 1.01461 1.02649 1.05682 Alpha virt. eigenvalues -- 1.09058 1.09824 1.10744 1.12283 1.13359 Alpha virt. eigenvalues -- 1.19071 1.19870 1.28140 1.30703 1.34247 Alpha virt. eigenvalues -- 1.34736 1.36009 1.38047 1.40525 1.41590 Alpha virt. eigenvalues -- 1.42768 1.45844 1.60024 1.66024 1.71697 Alpha virt. eigenvalues -- 1.75935 1.83318 1.96396 2.18246 2.25268 Alpha virt. eigenvalues -- 2.60289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440010 0.274280 -0.082050 0.001574 -0.074427 0.229971 2 C 0.274280 5.277116 0.548306 -0.000476 -0.014656 -0.069981 3 C -0.082050 0.548306 5.185994 -0.000202 0.000772 0.000751 4 C 0.001574 -0.000476 -0.000202 5.192133 0.546886 -0.078480 5 C -0.074427 -0.014656 0.000772 0.546886 5.266552 0.270639 6 C 0.229971 -0.069981 0.000751 -0.078480 0.270639 5.451649 7 H 0.385070 -0.049161 0.000907 -0.000038 0.003608 -0.045100 8 H -0.039574 0.398709 -0.040358 -0.000011 -0.000289 0.000512 9 H -0.000273 0.001274 0.000069 -0.041859 0.400187 -0.040976 10 H -0.038496 0.003149 -0.000052 0.000747 -0.048352 0.392594 11 H -0.045710 0.001701 -0.000022 0.001708 -0.049464 0.387958 12 H 0.394039 -0.052988 0.001360 0.000325 0.001891 -0.040638 13 H 0.002736 -0.051092 0.395502 0.000007 0.000028 -0.000071 14 H -0.001934 -0.055037 0.400358 -0.000005 0.000033 0.000028 15 H -0.000068 0.000006 0.000004 0.396714 -0.051185 0.002580 16 H 0.000004 0.000019 -0.000008 0.399856 -0.054962 -0.001768 7 8 9 10 11 12 1 C 0.385070 -0.039574 -0.000273 -0.038496 -0.045710 0.394039 2 C -0.049161 0.398709 0.001274 0.003149 0.001701 -0.052988 3 C 0.000907 -0.040358 0.000069 -0.000052 -0.000022 0.001360 4 C -0.000038 -0.000011 -0.041859 0.000747 0.001708 0.000325 5 C 0.003608 -0.000289 0.400187 -0.048352 -0.049464 0.001891 6 C -0.045100 0.000512 -0.040976 0.392594 0.387958 -0.040638 7 H 0.508993 -0.000443 -0.000007 0.000898 -0.003183 -0.023563 8 H -0.000443 0.460502 0.000633 -0.000014 0.000348 0.002255 9 H -0.000007 0.000633 0.459594 0.002196 -0.001136 -0.000003 10 H 0.000898 -0.000014 0.002196 0.490129 -0.023856 -0.004038 11 H -0.003183 0.000348 -0.001136 -0.023856 0.511082 0.002589 12 H -0.023563 0.002255 -0.000003 -0.004038 0.002589 0.495685 13 H -0.000066 -0.001971 0.000000 0.000001 0.000001 0.000086 14 H 0.000082 0.002288 0.000002 -0.000003 0.000000 0.002568 15 H 0.000000 -0.000001 -0.002228 0.000039 -0.000064 0.000000 16 H -0.000001 0.000001 0.002360 0.002154 0.000039 0.000007 13 14 15 16 1 C 0.002736 -0.001934 -0.000068 0.000004 2 C -0.051092 -0.055037 0.000006 0.000019 3 C 0.395502 0.400358 0.000004 -0.000008 4 C 0.000007 -0.000005 0.396714 0.399856 5 C 0.000028 0.000033 -0.051185 -0.054962 6 C -0.000071 0.000028 0.002580 -0.001768 7 H -0.000066 0.000082 0.000000 -0.000001 8 H -0.001971 0.002288 -0.000001 0.000001 9 H 0.000000 0.000002 -0.002228 0.002360 10 H 0.000001 -0.000003 0.000039 0.002154 11 H 0.000001 0.000000 -0.000064 0.000039 12 H 0.000086 0.002568 0.000000 0.000007 13 H 0.468453 -0.021720 0.000000 0.000000 14 H -0.021720 0.468650 0.000000 0.000000 15 H 0.000000 0.000000 0.467492 -0.021885 16 H 0.000000 0.000000 -0.021885 0.473046 Mulliken charges: 1 1 C -0.445152 2 C -0.211169 3 C -0.411331 4 C -0.418877 5 C -0.197262 6 C -0.459668 7 H 0.222002 8 H 0.217412 9 H 0.220170 10 H 0.222905 11 H 0.218009 12 H 0.220427 13 H 0.208105 14 H 0.204690 15 H 0.208597 16 H 0.201141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002723 2 C 0.006244 3 C 0.001464 4 C -0.009139 5 C 0.022908 6 C -0.018754 APT charges: 1 1 C -0.910484 2 C -0.482311 3 C -0.901104 4 C -0.908515 5 C -0.430601 6 C -0.990088 7 H 0.498311 8 H 0.419319 9 H 0.387342 10 H 0.454127 11 H 0.464837 12 H 0.393408 13 H 0.594402 14 H 0.400856 15 H 0.572220 16 H 0.438282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018764 2 C -0.062993 3 C 0.094154 4 C 0.101987 5 C -0.043259 6 C -0.071125 Electronic spatial extent (au): = 721.5191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0644 Y= 0.3351 Z= 0.0530 Tot= 0.3454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8032 YY= -38.1481 ZZ= -36.4861 XY= -0.1775 XZ= 0.7564 YZ= -0.2150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9907 YY= 0.6644 ZZ= 2.3263 XY= -0.1775 XZ= 0.7564 YZ= -0.2150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1736 YYY= 0.0745 ZZZ= 0.7779 XYY= 0.2232 XXY= -7.4461 XXZ= -2.7567 XZZ= 0.3562 YZZ= -0.6988 YYZ= 1.6588 XYZ= 0.4647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.8613 YYYY= -257.7521 ZZZZ= -95.2473 XXXY= -1.2491 XXXZ= 2.1423 YYYX= 3.0878 YYYZ= 4.7486 ZZZX= -4.2947 ZZZY= 5.8343 XXYY= -134.2694 XXZZ= -116.1210 YYZZ= -60.1710 XXYZ= 0.5932 YYXZ= -2.3131 ZZXY= -1.6015 N-N= 2.193472303914D+02 E-N=-9.769557469220D+02 KE= 2.312666900316D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.053 -0.629 52.143 3.608 6.226 48.770 This type of calculation cannot be archived. OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:51:48 2014.