Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1268. 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 150.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,recalc=1,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055188 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 -0.005845 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 228.8086849631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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= 4.16D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012733290 0.002304236 -0.001629372 2 6 -0.000151937 -0.003627884 0.000644624 3 6 0.011850568 0.001181836 0.000234552 4 6 -0.011843375 0.001247300 0.000178987 5 6 0.000106050 -0.003704549 0.000696806 6 6 0.012758965 0.002340969 -0.001619863 7 1 -0.000071768 -0.000151006 -0.000109948 8 1 0.000138839 -0.000127839 0.000024839 9 1 -0.000090490 -0.000137809 0.000039657 10 1 -0.000689417 0.000122203 0.000328043 11 1 0.000032202 -0.000134834 -0.000154254 12 1 0.000724073 0.000161289 0.000330945 13 1 0.000132407 0.000089668 0.000042878 14 1 -0.000635735 0.000165533 0.000485808 15 1 -0.000123708 0.000083371 0.000012946 16 1 0.000596617 0.000187518 0.000493352 ------------------------------------------------------------------- Cartesian Forces: Max 0.012758965 RMS 0.003694917 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 = 0.028793628 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 228.7949355233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.607030577 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= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023703463 0.003743650 -0.002401150 2 6 -0.000451385 -0.005731202 0.001003980 3 6 0.021425959 0.001811201 0.000616874 4 6 -0.021441945 0.001825476 0.000580767 5 6 0.000471449 -0.005734660 0.001059049 6 6 0.023695111 0.003724756 -0.002428419 7 1 -0.000229889 -0.000178114 -0.000192373 8 1 0.000225523 -0.000223040 -0.000005616 9 1 -0.000215723 -0.000224047 0.000001073 10 1 -0.001114367 0.000252263 0.000357592 11 1 0.000229209 -0.000178453 -0.000209891 12 1 0.001113910 0.000271817 0.000368437 13 1 0.000399751 0.000014967 0.000063909 14 1 -0.001076158 0.000298249 0.000573164 15 1 -0.000397768 0.000014109 0.000051367 16 1 0.001069785 0.000313027 0.000561236 ------------------------------------------------------------------- Cartesian Forces: Max 0.023703463 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 = 0.018423016 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 228.7778242250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.611651580 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031736484 0.004492765 -0.002910047 2 6 -0.000962565 -0.006293855 0.001574037 3 6 0.027652369 0.001587358 0.000487997 4 6 -0.027664535 0.001590958 0.000448101 5 6 0.000984195 -0.006294901 0.001621463 6 6 0.031726715 0.004478722 -0.002945076 7 1 -0.000545956 -0.000210410 -0.000222924 8 1 0.000395207 -0.000217556 0.000005708 9 1 -0.000389236 -0.000217316 0.000010138 10 1 -0.001205048 0.000329173 0.000417451 11 1 0.000546914 -0.000207736 -0.000235146 12 1 0.001202156 0.000345377 0.000420617 13 1 0.000888307 -0.000031768 0.000032569 14 1 -0.001186464 0.000335019 0.000637741 15 1 -0.000888375 -0.000034296 0.000022233 16 1 0.001182800 0.000348468 0.000635139 ------------------------------------------------------------------- Cartesian Forces: Max 0.031736484 RMS 0.008783253 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 = 0.011104355 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 3.379599 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 228.7615536249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.617214032 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= 4.44D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036553438 0.004477584 -0.003053642 2 6 -0.001589800 -0.005636880 0.002047840 3 6 0.030946589 0.000936591 0.000115837 4 6 -0.030955336 0.000932942 0.000079261 5 6 0.001609251 -0.005636699 0.002088990 6 6 0.036543517 0.004472012 -0.003085900 7 1 -0.000963541 -0.000230813 -0.000211250 8 1 0.000555172 -0.000132951 0.000007788 9 1 -0.000551360 -0.000132381 0.000011161 10 1 -0.001004325 0.000354257 0.000496575 11 1 0.000965156 -0.000228231 -0.000221252 12 1 0.001000836 0.000367882 0.000498999 13 1 0.001517699 -0.000073232 -0.000034868 14 1 -0.001041982 0.000297201 0.000653198 15 1 -0.001518064 -0.000076289 -0.000044231 16 1 0.001039628 0.000309005 0.000651492 ------------------------------------------------------------------- Cartesian Forces: Max 0.036553438 RMS 0.009935928 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 = 0.007745005 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 228.7516919695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.623242842 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= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038469805 0.003881746 -0.002878089 2 6 -0.002252367 -0.004379441 0.002299632 3 6 0.032097052 0.000268955 -0.000293173 4 6 -0.032102709 0.000260833 -0.000326625 5 6 0.002268607 -0.004378186 0.002335566 6 6 0.038460479 0.003882631 -0.002906319 7 1 -0.001381885 -0.000236085 -0.000170415 8 1 0.000675259 0.000000295 -0.000003728 9 1 -0.000672897 0.000000966 -0.000001120 10 1 -0.000636382 0.000345250 0.000554664 11 1 0.001383316 -0.000233528 -0.000178776 12 1 0.000633235 0.000356624 0.000556586 13 1 0.002188404 -0.000093286 -0.000116999 14 1 -0.000749249 0.000204941 0.000627906 15 1 -0.002188693 -0.000096809 -0.000125652 16 1 0.000747634 0.000215095 0.000626541 ------------------------------------------------------------------- Cartesian Forces: Max 0.038469805 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 = 0.005991880 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 -1.198132 -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 228.7531500578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.629381590 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= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037958799 0.002951363 -0.002489615 2 6 -0.002857737 -0.003010633 0.002313952 3 6 0.031855139 -0.000183668 -0.000620582 4 6 -0.031858368 -0.000194442 -0.000651108 5 6 0.002870653 -0.003008445 0.002345280 6 6 0.037950488 0.002956703 -0.002513226 7 1 -0.001703540 -0.000232448 -0.000115428 8 1 0.000745623 0.000149228 -0.000028394 9 1 -0.000744249 0.000149877 -0.000026369 10 1 -0.000230300 0.000316062 0.000575751 11 1 0.001704461 -0.000229936 -0.000122459 12 1 0.000227838 0.000325422 0.000577300 13 1 0.002812898 -0.000079145 -0.000194545 14 1 -0.000403650 0.000082292 0.000576621 15 1 -0.002813007 -0.000083067 -0.000202569 16 1 0.000402550 0.000090835 0.000575391 ------------------------------------------------------------------- Cartesian Forces: Max 0.037958799 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= -0.0018596977 Current lowest Hessian eigenvalue = 0.0005952887 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 = 0.004785523 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 228.7672652290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.635368377 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= 2.22D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035457932 0.001898444 -0.001991798 2 6 -0.003312841 -0.001800173 0.002139870 3 6 0.030773611 -0.000362349 -0.000831237 4 6 -0.030775090 -0.000374633 -0.000859026 5 6 0.003322721 -0.001797242 0.002166958 6 6 0.035450820 0.001906423 -0.002010609 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 0.000560144 11 1 0.001864445 -0.000226134 -0.000064424 12 1 -0.000118986 0.000281782 0.000561393 13 1 0.003330158 -0.000025404 -0.000255388 14 1 -0.000066507 -0.000049317 0.000513902 15 1 -0.003330098 -0.000029613 -0.000262793 16 1 0.000065807 -0.000042298 0.000512716 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457932 RMS 0.009677010 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 = 0.003972372 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 3.484296 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 3.466373 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 2.753904 3.001236 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 228.7895168658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.641005974 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= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031340955 0.000880078 -0.001467662 2 6 -0.003532121 -0.000858417 0.001850182 3 6 0.029203533 -0.000307845 -0.000934783 4 6 -0.029203833 -0.000320918 -0.000960026 5 6 0.003539399 -0.000855001 0.001873278 6 6 0.031335066 0.000889086 -0.001481799 7 1 -0.001839323 -0.000228737 -0.000007747 8 1 0.000750321 0.000395772 -0.000095463 9 1 -0.000750006 0.000396171 -0.000094243 10 1 0.000351312 0.000222377 0.000514485 11 1 0.001839235 -0.000226535 -0.000012590 12 1 -0.000352431 0.000228413 0.000515471 13 1 0.003702825 0.000065626 -0.000294625 14 1 0.000232599 -0.000173472 0.000449042 15 1 -0.003702649 0.000061265 -0.000301382 16 1 -0.000232970 -0.000167863 0.000447862 ------------------------------------------------------------------- Cartesian Forces: Max 0.031340955 RMS 0.008837120 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 = 0.003552247 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 2.705970 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 3.859584 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 228.8075481640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.646147079 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025987732 0.000005801 -0.000978878 2 6 -0.003441640 -0.000211982 0.001516831 3 6 0.027344860 -0.000098870 -0.000954695 4 6 -0.027344412 -0.000112247 -0.000977572 5 6 0.003446779 -0.000208405 0.001536132 6 6 0.025982977 0.000014464 -0.000988702 7 1 -0.001642050 -0.000231079 0.000032079 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 0.001641690 -0.000229159 0.000028205 12 1 -0.000454880 0.000166447 0.000446573 13 1 0.003908418 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 0.000384700 ------------------------------------------------------------------- Cartesian Forces: Max 0.027344860 RMS 0.007796603 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 = 0.003542412 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 1.187776 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 2.252071 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 3.300335 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 2.918609 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 228.7994654401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.650697696 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019908913 -0.000652234 -0.000570497 2 6 -0.002988930 0.000150927 0.001200232 3 6 0.025303619 0.000180717 -0.000912897 4 6 -0.025302722 0.000167402 -0.000933572 5 6 0.002992380 0.000154278 0.001215931 6 6 0.019905129 -0.000644932 -0.000576553 7 1 -0.001317491 -0.000228888 0.000057365 8 1 0.000626361 0.000485635 -0.000136261 9 1 -0.000626371 0.000485646 -0.000135511 10 1 0.000438686 0.000094885 0.000360825 11 1 0.001317042 -0.000227309 0.000054401 12 1 -0.000439122 0.000098468 0.000361325 13 1 0.003932972 0.000320592 -0.000313531 14 1 0.000693950 -0.000352373 0.000324404 15 1 -0.003932749 0.000316369 -0.000318852 16 1 -0.000693842 -0.000349185 0.000323191 ------------------------------------------------------------------- Cartesian Forces: Max 0.025303619 RMS 0.006670041 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 = 0.000003037 at pt 28 Maximum DWI gradient std dev = 0.003934388 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 2.589308 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 1.081615 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 228.7344675482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.654632063 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= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013852095 -0.001060450 -0.000272836 2 6 -0.002174093 0.000269313 0.000943743 3 6 0.023144426 0.000456806 -0.000827146 4 6 -0.023143274 0.000443863 -0.000845763 5 6 0.002176278 0.000272035 0.000956075 6 6 0.013849073 -0.001054984 -0.000275814 7 1 -0.000938605 -0.000215150 0.000065129 8 1 0.000538858 0.000461519 -0.000130089 9 1 -0.000538882 0.000461333 -0.000129478 10 1 0.000342919 0.000027729 0.000268176 11 1 0.000938208 -0.000213930 0.000063007 12 1 -0.000343251 0.000030352 0.000268449 13 1 0.003773756 0.000449653 -0.000301480 14 1 0.000862145 -0.000388002 0.000262642 15 1 -0.003773569 0.000445711 -0.000306024 16 1 -0.000861892 -0.000385798 0.000261409 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144426 RMS 0.005599167 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 = 0.004631962 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 3.6713267 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 228.5812052443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.657998529 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= 3.89D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008699544 -0.001240315 -0.000094820 2 6 -0.001100908 0.000218030 0.000766294 3 6 0.020933664 0.000678721 -0.000716242 4 6 -0.020932378 0.000666405 -0.000732941 5 6 0.001102205 0.000219807 0.000775587 6 6 0.008697070 -0.001236506 -0.000095482 7 1 -0.000590517 -0.000188143 0.000054713 8 1 0.000449179 0.000401528 -0.000103717 9 1 -0.000449176 0.000401180 -0.000103202 10 1 0.000221364 -0.000031308 0.000180673 11 1 0.000590248 -0.000187249 0.000053335 12 1 -0.000221683 -0.000029502 0.000180743 13 1 0.003453984 0.000544543 -0.000279340 14 1 0.000989384 -0.000379793 0.000199379 15 1 -0.003453838 0.000540990 -0.000283115 16 1 -0.000989056 -0.000378388 0.000198136 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933664 RMS 0.004710519 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 = 0.005443481 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): 4.5225841 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 228.3245706470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.660891757 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005033351 -0.001273631 -0.000015366 2 6 0.000015830 0.000099240 0.000658043 3 6 0.018752666 0.000833853 -0.000602706 4 6 -0.018751324 0.000822336 -0.000617636 5 6 -0.000015124 0.000099965 0.000664719 6 6 0.005031262 -0.001270839 -0.000014418 7 1 -0.000334767 -0.000153975 0.000030695 8 1 0.000367489 0.000325284 -0.000064439 9 1 -0.000367447 0.000324832 -0.000063996 10 1 0.000122334 -0.000075649 0.000110863 11 1 0.000334643 -0.000153339 0.000029946 12 1 -0.000122674 -0.000074535 0.000110766 13 1 0.003033528 0.000581870 -0.000247845 14 1 0.001071281 -0.000332487 0.000136761 15 1 -0.003033401 0.000578759 -0.000250916 16 1 -0.001070945 -0.000331684 0.000135530 ------------------------------------------------------------------- Cartesian Forces: Max 0.018752666 RMS 0.004038240 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 = 0.006152155 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 3.690181 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 3.185346 3.659032 14 H 2.727199 2.088145 1.072474 2.677217 3.222341 15 H 4.160809 3.658997 3.185383 1.073483 2.094407 16 H 3.313399 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 3.280667 3.242341 0.000000 16 H 3.728270 3.423812 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 3.5778447 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 227.9747636502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.663404730 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= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002809470 -0.001257346 0.000005514 2 6 0.000951314 -0.000005918 0.000592462 3 6 0.016674093 0.000940917 -0.000503783 4 6 -0.016672761 0.000930279 -0.000517111 5 6 -0.000950995 -0.000006123 0.000596993 6 6 0.002807678 -0.001254902 0.000007553 7 1 -0.000181160 -0.000121694 0.000001932 8 1 0.000297410 0.000252403 -0.000024109 9 1 -0.000297339 0.000251905 -0.000023733 10 1 0.000064480 -0.000104664 0.000063014 11 1 0.000181165 -0.000121241 0.000001699 12 1 -0.000064849 -0.000104135 0.000062786 13 1 0.002588149 0.000562691 -0.000209895 14 1 0.001106659 -0.000261285 0.000080120 15 1 -0.002588015 0.000560017 -0.000212372 16 1 -0.001106361 -0.000260905 0.000078928 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674093 RMS 0.003526326 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 = 0.000000311 at pt 71 Maximum DWI gradient std dev = 0.006525874 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 -1.396685 -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 3.696848 3.254743 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 3.657457 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 3.378172 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): 4.5433927 3.5222287 2.2863994 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5578542987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.665604339 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= 4.44D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591868 -0.001244523 0.000000505 2 6 0.001584082 -0.000071029 0.000547702 3 6 0.014743533 0.001021374 -0.000424293 4 6 -0.014742266 0.001011629 -0.000436213 5 6 -0.001584021 -0.000071913 0.000550549 6 6 0.001590347 -0.001242001 0.000003335 7 1 -0.000102042 -0.000096736 -0.000023935 8 1 0.000235948 0.000192247 0.000009068 9 1 -0.000235867 0.000191747 0.000009376 10 1 0.000039311 -0.000122275 0.000032928 11 1 0.000102159 -0.000096408 -0.000023747 12 1 -0.000039708 -0.000122234 0.000032598 13 1 0.002174106 0.000509884 -0.000171298 14 1 0.001101901 -0.000183732 0.000033930 15 1 -0.002173955 0.000507604 -0.000173302 16 1 -0.001101659 -0.000183635 0.000032796 ------------------------------------------------------------------- Cartesian Forces: Max 0.014743533 RMS 0.003108181 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 = 0.006503821 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 3.186553 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 2.287057 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 3.4637781 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 227.1016057896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.667535970 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945974 -0.001238219 -0.000015671 2 6 0.001907733 -0.000107353 0.000514152 3 6 0.012984194 0.001083551 -0.000361443 4 6 -0.012983027 0.001074675 -0.000372174 5 6 -0.001907845 -0.000108656 0.000515735 6 6 0.000944711 -0.001235438 -0.000012188 7 1 -0.000064322 -0.000079579 -0.000043696 8 1 0.000178101 0.000144468 0.000033408 9 1 -0.000178026 0.000143988 0.000033652 10 1 0.000030927 -0.000132764 0.000014354 11 1 0.000064537 -0.000079337 -0.000043161 12 1 -0.000031354 -0.000133120 0.000013938 13 1 0.001816244 0.000446817 -0.000136537 14 1 0.001068469 -0.000111912 -0.000000562 15 1 -0.001816083 0.000444876 -0.000138181 16 1 -0.001068284 -0.000111999 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012984194 RMS 0.002745968 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 = 0.006262322 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 0.308702 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 2.818428 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 3.4041192 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 226.6280197995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.669233662 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= 4.16D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593134 -0.001222311 -0.000038989 2 6 0.001979424 -0.000134175 0.000488463 3 6 0.011404885 0.001127397 -0.000310419 4 6 -0.011403831 0.001119356 -0.000320193 5 6 -0.001979649 -0.000135694 0.000489147 6 6 0.000592112 -0.001219234 -0.000034896 7 1 -0.000045621 -0.000068156 -0.000057425 8 1 0.000120201 0.000105143 0.000050552 9 1 -0.000120145 0.000104691 0.000050742 10 1 0.000028264 -0.000138652 0.000002610 11 1 0.000045923 -0.000067974 -0.000056599 12 1 -0.000028727 -0.000139326 0.000002117 13 1 0.001517069 0.000386341 -0.000106892 14 1 0.001018538 -0.000050943 -0.000024474 15 1 -0.001516909 0.000384686 -0.000108272 16 1 -0.001018400 -0.000051147 -0.000025472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404885 RMS 0.002423835 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 = 0.006009671 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 3.747457 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 3.3443867 2.2224971 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1522444702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.670725747 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388561 -0.001185411 -0.000067965 2 6 0.001872579 -0.000164249 0.000467766 3 6 0.010004003 0.001152957 -0.000266732 4 6 -0.010003054 0.001145717 -0.000275781 5 6 -0.001872872 -0.000165845 0.000467861 6 6 0.000387746 -0.001182062 -0.000063261 7 1 -0.000034645 -0.000060228 -0.000066270 8 1 0.000060771 0.000070755 0.000062228 9 1 -0.000060742 0.000070330 0.000062377 10 1 0.000026348 -0.000140988 -0.000005093 11 1 0.000035027 -0.000060088 -0.000065194 12 1 -0.000026854 -0.000141915 -0.000005657 13 1 0.001269228 0.000332558 -0.000081540 14 1 0.000962136 -0.000001201 -0.000039532 15 1 -0.001269080 0.000331142 -0.000082738 16 1 -0.000962030 -0.000001472 -0.000040470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004003 RMS 0.002135726 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 = 0.005878552 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 1.863308 -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 2.130559 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 3.515274 3.839366 14 H 2.744466 2.090772 1.073783 2.924862 3.349534 15 H 4.246300 3.839278 3.515240 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): 4.6027717 3.2853889 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 225.6843508022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.672037317 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263128 -0.001126423 -0.000100738 2 6 0.001653238 -0.000202346 0.000448870 3 6 0.008772795 0.001163290 -0.000227087 4 6 -0.008771934 0.001156826 -0.000235633 5 6 -0.001653557 -0.000203936 0.000448627 6 6 0.000262471 -0.001122837 -0.000095406 7 1 -0.000026737 -0.000054304 -0.000071348 8 1 0.000000168 0.000039142 0.000069012 9 1 -0.000000164 0.000038740 0.000069136 10 1 0.000023702 -0.000140275 -0.000010276 11 1 0.000027190 -0.000054192 -0.000070053 12 1 -0.000024259 -0.000141404 -0.000010905 13 1 0.001063512 0.000285508 -0.000059193 14 1 0.000906105 0.000039109 -0.000046918 15 1 -0.001063377 0.000284292 -0.000060274 16 1 -0.000906023 0.000038812 -0.000047812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772795 RMS 0.001879155 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 = 0.005960739 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 1.469702 10 1 0 -1.131569 1.281465 -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 1.264413 -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 3.304857 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 4.212244 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 3.801162 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 3.2277392 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 225.2314627301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.673191439 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= 3.33D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183429 -0.001050802 -0.000135031 2 6 0.001373395 -0.000248381 0.000429359 3 6 0.007698892 0.001163223 -0.000189590 4 6 -0.007698100 0.001157518 -0.000197838 5 6 -0.001373699 -0.000249925 0.000428971 6 6 0.000182868 -0.001047007 -0.000129049 7 1 -0.000020259 -0.000049581 -0.000073549 8 1 -0.000060049 0.000009236 0.000070351 9 1 0.000060039 0.000008850 0.000070465 10 1 0.000020221 -0.000137023 -0.000013758 11 1 0.000020776 -0.000049484 -0.000072055 12 1 -0.000020841 -0.000138318 -0.000014449 13 1 0.000892148 0.000244209 -0.000039085 14 1 0.000854274 0.000072310 -0.000046886 15 1 -0.000892023 0.000243156 -0.000040101 16 1 -0.000854213 0.000072020 -0.000047753 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698892 RMS 0.001652842 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 = 0.006381042 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 3.233063 1.314667 0.000000 6 C 1.591719 2.595701 3.344461 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 3.901951 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 3.040449 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 3.650584 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 2.578606 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 3.1719352 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 224.7992143011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.674209761 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= 5.83D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132038 -0.000966079 -0.000168538 2 6 0.001071942 -0.000300181 0.000408068 3 6 0.006769057 0.001157433 -0.000153473 4 6 -0.006768316 0.001152473 -0.000161615 5 6 -0.001072185 -0.000301674 0.000407674 6 6 0.000131506 -0.000962088 -0.000161886 7 1 -0.000014725 -0.000045635 -0.000073575 8 1 -0.000117708 -0.000019306 0.000065006 9 1 0.000117706 -0.000019690 0.000065122 10 1 0.000016190 -0.000131840 -0.000015992 11 1 0.000015297 -0.000045541 -0.000071896 12 1 -0.000016884 -0.000133276 -0.000016741 13 1 0.000749323 0.000207864 -0.000021188 14 1 0.000808178 0.000100427 -0.000038964 15 1 -0.000749197 0.000206941 -0.000022180 16 1 -0.000808147 0.000100173 -0.000039822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769057 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 = 0.007357073 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 3.357103 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 5.168519 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 4.466082 2.569820 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): 4.6621017 3.1183893 2.1426520 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3923768691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.675112666 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099142 -0.000879171 -0.000199029 2 6 0.000777314 -0.000354778 0.000384656 3 6 0.005970347 0.001149112 -0.000118613 4 6 -0.005969650 0.001144883 -0.000126825 5 6 -0.000777437 -0.000356248 0.000384346 6 6 0.000098567 -0.000874982 -0.000191686 7 1 -0.000010026 -0.000042277 -0.000071982 8 1 -0.000170340 -0.000046315 0.000051691 9 1 0.000170376 -0.000046714 0.000051811 10 1 0.000011929 -0.000125342 -0.000017245 11 1 0.000010647 -0.000042178 -0.000070124 12 1 -0.000012709 -0.000126903 -0.000018049 13 1 0.000630891 0.000176165 -0.000005987 14 1 0.000767665 0.000124799 -0.000022558 15 1 -0.000630752 0.000175341 -0.000006989 16 1 -0.000767681 0.000124609 -0.000023418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970347 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 = 0.009178743 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 3.748801 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 4.482397 2.560692 1.823426 0.000000 15 H 4.202943 4.797324 4.007028 3.789367 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 3.0674174 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 224.0147949027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.675919021 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078521 -0.000795416 -0.000224489 2 6 0.000509871 -0.000408874 0.000358827 3 6 0.005290060 0.001139564 -0.000085048 4 6 -0.005289418 0.001136048 -0.000093498 5 6 -0.000509807 -0.000410385 0.000358651 6 6 0.000077841 -0.000791019 -0.000216431 7 1 -0.000006176 -0.000039412 -0.000069155 8 1 -0.000215602 -0.000071269 0.000029952 9 1 0.000215714 -0.000071707 0.000030065 10 1 0.000007749 -0.000118000 -0.000017682 11 1 0.000006842 -0.000039302 -0.000067119 12 1 -0.000008627 -0.000119679 -0.000018540 13 1 0.000533508 0.000149126 0.000005974 14 1 0.000731638 0.000146027 0.000002209 15 1 -0.000533342 0.000148370 0.000004936 16 1 -0.000731729 0.000145927 0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290060 RMS 0.001144933 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 = 0.012111478 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 2.678904 2.127302 11 H 2.192473 3.315397 4.299425 3.317429 2.133554 12 H 1.083161 2.127244 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 3.231313 3.517643 15 H 4.310437 3.978988 3.802398 1.073338 2.091438 16 H 3.473811 3.517250 3.231270 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 4.291504 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 4.067598 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): 4.7070452 3.0192013 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 223.6688940310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.676645634 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066031 -0.000718333 -0.000243348 2 6 0.000282853 -0.000459324 0.000330001 3 6 0.004715072 0.001128648 -0.000052751 4 6 -0.004714518 0.001125824 -0.000061599 5 6 -0.000282522 -0.000460979 0.000329976 6 6 0.000065194 -0.000713719 -0.000234539 7 1 -0.000003180 -0.000036989 -0.000065322 8 1 -0.000251345 -0.000093384 0.000000735 9 1 0.000251574 -0.000093894 0.000000808 10 1 0.000003867 -0.000110110 -0.000017434 11 1 0.000003889 -0.000036865 -0.000063103 12 1 -0.000004855 -0.000111906 -0.000018352 13 1 0.000454381 0.000126810 0.000014431 14 1 0.000698336 0.000164055 0.000034002 15 1 -0.000454179 0.000126093 0.000013331 16 1 -0.000698537 0.000164073 0.000033164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715072 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 = 0.016281521 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 3.330799 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 3.156103 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 3.625740 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 3.728469 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 4.124343 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): 4.7309932 2.9737488 2.0931727 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3551347438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.677306657 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= 7.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058690 -0.000649760 -0.000254685 2 6 0.000103361 -0.000503370 0.000297324 3 6 0.004231313 0.001115370 -0.000021490 4 6 -0.004230901 0.001113215 -0.000030890 5 6 -0.000102675 -0.000505313 0.000297441 6 6 0.000057661 -0.000644919 -0.000245073 7 1 -0.000001017 -0.000034988 -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 -0.000034852 -0.000058240 12 1 -0.000001565 -0.000103757 -0.000017634 13 1 0.000390928 0.000109088 0.000019610 14 1 0.000665780 0.000178453 0.000070036 15 1 -0.000390682 0.000108387 0.000018423 16 1 -0.000666127 0.000178618 0.000069263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231313 RMS 0.000929463 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 = 0.021386873 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 1.500581 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 0.304914 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 3.172196 9 H 3.146145 3.172415 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 3.904232 4.018375 14 H 2.750018 2.091959 1.074834 3.367061 3.589529 15 H 4.330297 4.018218 3.904049 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): 4.7559867 2.9308836 2.0787680 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0717897532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.677913206 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= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054327 -0.000590247 -0.000258390 2 6 -0.000026799 -0.000539057 0.000260135 3 6 0.003823890 0.001098720 0.000008940 4 6 -0.003823690 0.001097216 -0.000001162 5 6 0.000027931 -0.000541466 0.000260363 6 6 0.000053089 -0.000585172 -0.000247891 7 1 0.000000385 -0.000033377 -0.000055327 8 1 -0.000288680 -0.000126067 -0.000068836 9 1 0.000289262 -0.000126840 -0.000069033 10 1 -0.000002364 -0.000093308 -0.000015481 11 1 0.000000417 -0.000033235 -0.000052703 12 1 0.000001122 -0.000095354 -0.000016553 13 1 0.000340699 0.000095505 0.000022180 14 1 0.000632171 0.000188771 0.000106763 15 1 -0.000340409 0.000094798 0.000020876 16 1 -0.000632698 0.000189113 0.000106119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823890 RMS 0.000848765 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 = 0.027143367 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 -2.113123 -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 3.151459 9 H 3.134439 3.151654 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 3.133807 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 4.228291 4.060511 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): 4.7821378 2.8902746 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 222.8152086142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.678473370 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051405 -0.000539480 -0.000255077 2 6 -0.000109847 -0.000565328 0.000218441 3 6 0.003477806 0.001078059 0.000038506 4 6 -0.003477898 0.001077206 0.000027549 5 6 0.000111517 -0.000568418 0.000218727 6 6 0.000049953 -0.000534156 -0.000243564 7 1 0.000001135 -0.000032097 -0.000049574 8 1 -0.000289652 -0.000135746 -0.000102073 9 1 0.000290454 -0.000136724 -0.000102536 10 1 -0.000004525 -0.000084635 -0.000014084 11 1 -0.000000274 -0.000031961 -0.000046708 12 1 0.000003136 -0.000086832 -0.000015264 13 1 0.000301356 0.000085361 0.000023004 14 1 0.000596215 0.000194783 0.000140766 15 1 -0.000301024 0.000084630 0.000021553 16 1 -0.000596949 0.000195337 0.000140333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477898 RMS 0.000780716 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 = 0.033027035 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 -1.236527 -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 3.999659 1.073329 2.091432 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): 4.8095974 2.8514931 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 222.5804325762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.678992600 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= 4.16D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048898 -0.000496632 -0.000245863 2 6 -0.000150712 -0.000581885 0.000173149 3 6 0.003178926 0.001053131 0.000066821 4 6 -0.003179385 0.001052950 0.000054845 5 6 0.000153006 -0.000585904 0.000173424 6 6 0.000047234 -0.000491026 -0.000233147 7 1 0.000001363 -0.000031068 -0.000043667 8 1 -0.000279960 -0.000140979 -0.000130316 9 1 0.000280996 -0.000142217 -0.000131149 10 1 -0.000006012 -0.000075981 -0.000012580 11 1 -0.000000429 -0.000030954 -0.000040512 12 1 0.000004458 -0.000078361 -0.000013902 13 1 0.000270699 0.000077874 0.000022891 14 1 0.000557277 0.000196575 0.000169440 15 1 -0.000270332 0.000077099 0.000021260 16 1 -0.000558234 0.000197379 0.000169308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179385 RMS 0.000721695 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 = 0.038622335 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 -1.651232 -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 3.575961 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 3.019551 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 2.499003 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 4.196883 0.000000 16 H 3.671047 3.701119 4.197726 3.304337 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): 4.8385395 2.8140757 2.0393014 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3618989185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.679474305 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046197 -0.000460630 -0.000232128 2 6 -0.000155964 -0.000588923 0.000125954 3 6 0.002914803 0.001023880 0.000093213 4 6 -0.002915691 0.001024425 0.000080029 5 6 0.000158961 -0.000594151 0.000126135 6 6 0.000044319 -0.000454678 -0.000217940 7 1 0.000001205 -0.000030199 -0.000037887 8 1 -0.000261370 -0.000142133 -0.000151863 9 1 0.000262647 -0.000143692 -0.000153176 10 1 -0.000006857 -0.000067529 -0.000011061 11 1 -0.000000176 -0.000030122 -0.000034377 12 1 0.000005111 -0.000070143 -0.000012565 13 1 0.000246682 0.000072331 0.000022438 14 1 0.000515351 0.000194490 0.000191185 15 1 -0.000246287 0.000071491 0.000020591 16 1 -0.000516538 0.000195585 0.000191451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915691 RMS 0.000668786 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 = 0.000000199 at pt 74 Maximum DWI gradient std dev = 0.043666169 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 2.064689 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 0.280331 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 1.315279 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 3.707681 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 3.707140 0.000000 14 H 4.603672 2.488517 1.824575 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): 4.8691446 2.7775778 2.0266063 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1540428778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.679920496 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= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043002 -0.000430290 -0.000215344 2 6 -0.000133115 -0.000586961 0.000079004 3 6 0.002675144 0.000990321 0.000116914 4 6 -0.002676498 0.000991689 0.000102275 5 6 0.000136886 -0.000593719 0.000079001 6 6 0.000040893 -0.000423881 -0.000199304 7 1 0.000000791 -0.000029390 -0.000032490 8 1 -0.000236082 -0.000139752 -0.000166007 9 1 0.000237597 -0.000141705 -0.000167918 10 1 -0.000007135 -0.000059457 -0.000009580 11 1 0.000000361 -0.000029369 -0.000028530 12 1 0.000005158 -0.000062375 -0.000011322 13 1 0.000227450 0.000068156 0.000022002 14 1 0.000470957 0.000189034 0.000205317 15 1 -0.000227035 0.000067224 0.000019896 16 1 -0.000472370 0.000190475 0.000206087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676498 RMS 0.000619854 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 = 0.047994469 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 2.210089 -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 -1.747458 -1.194591 -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 2.641779 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 4.139039 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 4.871406 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 4.417962 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): 4.9015838 2.7416107 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 221.9517412755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.680332357 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039244 -0.000404379 -0.000196959 2 6 -0.000090178 -0.000576761 0.000034518 3 6 0.002452001 0.000952498 0.000137245 4 6 -0.002453831 0.000954839 0.000120818 5 6 0.000094794 -0.000585429 0.000034238 6 6 0.000036858 -0.000397336 -0.000178534 7 1 0.000000244 -0.000028553 -0.000027681 8 1 -0.000206494 -0.000134480 -0.000172845 9 1 0.000208244 -0.000136917 -0.000175490 10 1 -0.000006955 -0.000051904 -0.000008168 11 1 0.000001071 -0.000028606 -0.000023139 12 1 0.000004693 -0.000055229 -0.000010220 13 1 0.000211370 0.000064922 0.000021732 14 1 0.000424984 0.000180809 0.000211891 15 1 -0.000210940 0.000063861 0.000019314 16 1 -0.000426617 0.000182664 0.000213280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453831 RMS 0.000573469 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 = 0.051626207 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 3.664756 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 3.032735 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 3.784287 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 3.549691 2.874450 0.000000 10 H 1.083105 2.866644 3.974884 3.047973 0.000000 11 H 1.083931 2.288169 3.546454 2.451481 1.744193 12 H 2.181028 1.744207 3.048155 3.974379 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 4.399981 0.000000 16 H 3.644436 3.771800 4.401791 3.591549 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): 4.9360055 2.7058678 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 221.7506288727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.680710690 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035024 -0.000381649 -0.000178323 2 6 -0.000035247 -0.000559320 -0.000005544 3 6 0.002239654 0.000910528 0.000153788 4 6 -0.002241941 0.000914067 0.000135093 5 6 0.000040797 -0.000570376 -0.000006195 6 6 0.000032274 -0.000373701 -0.000156761 7 1 -0.000000327 -0.000027613 -0.000023601 8 1 -0.000174985 -0.000127005 -0.000173102 9 1 0.000176972 -0.000130042 -0.000176654 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 0.000197061 0.000062317 0.000021637 14 1 0.000378575 0.000170455 0.000211543 15 1 -0.000196616 0.000061074 0.000018832 16 1 -0.000380421 0.000172821 0.000213700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241941 RMS 0.000528764 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 = 0.054660332 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 3.306334 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 3.057069 2.457734 0.000000 9 H 2.206808 3.539344 2.830000 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 4.514252 4.467123 0.000000 16 H 3.635307 3.795394 4.469450 3.685232 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): 4.9725257 2.6701387 1.9872727 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5473209533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.681056217 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= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030549 -0.000360893 -0.000160643 2 6 0.000023998 -0.000535865 -0.000039744 3 6 0.002034407 0.000864674 0.000166466 4 6 -0.002037105 0.000869744 0.000144802 5 6 -0.000017387 -0.000549951 -0.000040862 6 6 0.000027285 -0.000351637 -0.000134870 7 1 -0.000000830 -0.000026520 -0.000020332 8 1 -0.000143710 -0.000118010 -0.000167975 9 1 0.000145950 -0.000121814 -0.000172677 10 1 -0.000005801 -0.000038637 -0.000005545 11 1 0.000002657 -0.000026791 -0.000013988 12 1 0.000002680 -0.000043262 -0.000008566 13 1 0.000183433 0.000060107 0.000021644 14 1 0.000332947 0.000158617 0.000205405 15 1 -0.000182968 0.000058606 0.000018347 16 1 -0.000335007 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 = 0.057121203 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 1.881517 -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 -2.280860 -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 3.863838 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 3.777269 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): 5.0112217 2.6343141 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 221.3395502375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.681369754 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026087 -0.000341026 -0.000144962 2 6 0.000080931 -0.000507782 -0.000067321 3 6 0.001834262 0.000815395 0.000175584 4 6 -0.001837310 0.000822493 0.000149894 5 6 -0.000073059 -0.000525823 -0.000069016 6 6 0.000022076 -0.000329866 -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 -0.000025673 -0.000010145 12 1 0.000001357 -0.000038544 -0.000008056 13 1 0.000169717 0.000058112 0.000021665 14 1 0.000289203 0.000145898 0.000194972 15 1 -0.000169219 0.000056234 0.000017718 16 1 -0.000291488 0.000149769 0.000199390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837310 RMS 0.000442850 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 = 0.059274826 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 1.146110 -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 2.627932 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 3.985528 3.894744 15 H 4.407261 4.154770 4.328264 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 2.750399 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 4.408401 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 3.693016 0.000000 14 H 4.682702 2.451893 1.824715 0.000000 15 H 4.153308 4.906757 4.615427 4.600154 0.000000 16 H 3.616952 3.841518 4.604081 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): 5.0521341 2.5983786 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 221.1261957586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.681652268 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021925 -0.000321207 -0.000132179 2 6 0.000130643 -0.000476419 -0.000088219 3 6 0.001638513 0.000763290 0.000181813 4 6 -0.001641835 0.000773189 0.000150475 5 6 -0.000121177 -0.000499837 -0.000090636 6 6 0.000016811 -0.000307244 -0.000092455 7 1 -0.000001342 -0.000023794 -0.000016369 8 1 -0.000088194 -0.000097868 -0.000147588 9 1 0.000091084 -0.000104065 -0.000155942 10 1 -0.000004643 -0.000027515 -0.000002914 11 1 0.000004140 -0.000024421 -0.000006594 12 1 -0.000000081 -0.000034681 -0.000007786 13 1 0.000155474 0.000056185 0.000021646 14 1 0.000248164 0.000132798 0.000181857 15 1 -0.000154929 0.000053740 0.000016807 16 1 -0.000250703 0.000137847 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 = 0.061433818 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 -0.078700 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 -1.115836 -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 4.172204 14 H 2.754211 2.092032 1.074812 4.051024 3.926168 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 4.665821 0.000000 16 H 3.607792 3.863691 4.671038 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): 5.0952733 2.5623935 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 220.9071721675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.681904862 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= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018347 -0.000300974 -0.000123181 2 6 0.000170352 -0.000442791 -0.000102956 3 6 0.001447294 0.000708955 0.000186180 4 6 -0.001450798 0.000722911 0.000146623 5 6 -0.000158743 -0.000473896 -0.000106319 6 6 0.000011577 -0.000282806 -0.000071554 7 1 -0.000001246 -0.000022178 -0.000015787 8 1 -0.000065605 -0.000087538 -0.000135136 9 1 0.000068963 -0.000095720 -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 0.000054233 0.000021609 14 1 0.000210287 0.000119643 0.000167474 15 1 -0.000139963 0.000050907 0.000015494 16 1 -0.000213128 0.000126385 0.000176426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450798 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 = 0.064001132 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 2.943535 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 4.426692 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 3.016996 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 4.297220 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 3.688630 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): 5.1406285 2.5264726 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 220.6832030927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.682128738 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= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015641 -0.000280366 -0.000119155 2 6 0.000199392 -0.000407172 -0.000112362 3 6 0.001261213 0.000652710 0.000190104 4 6 -0.001264773 0.000672877 0.000138075 5 6 -0.000184723 -0.000449915 -0.000117055 6 6 0.000006326 -0.000255695 -0.000049460 7 1 -0.000000860 -0.000020462 -0.000016401 8 1 -0.000046584 -0.000077181 -0.000122303 9 1 0.000050576 -0.000088360 -0.000138878 10 1 -0.000004669 -0.000017022 0.000000749 11 1 0.000005725 -0.000021782 0.000000755 12 1 -0.000003451 -0.000029724 -0.000008143 13 1 0.000125100 0.000052257 0.000021676 14 1 0.000175658 0.000106512 0.000152703 15 1 -0.000124429 0.000047504 0.000013648 16 1 -0.000178859 0.000115819 0.000166046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264773 RMS 0.000322236 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 = 0.067458690 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 1.329496 -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 -1.909691 0.339210 14 1 0 2.061828 -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 3.957403 0.000000 5 C 2.587938 2.797208 3.576397 1.315510 0.000000 6 C 1.579395 2.588223 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 2.928045 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 2.754943 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 3.008909 2.483764 0.000000 9 H 2.205743 3.502981 2.654711 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 3.586149 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 4.775925 4.794548 0.000000 16 H 3.589717 3.905160 4.804591 4.126178 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): 5.1881683 2.4907620 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 220.4555578435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.682325176 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= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014164 -0.000260042 -0.000122262 2 6 0.000218778 -0.000368522 -0.000117248 3 6 0.001081135 0.000594198 0.000195650 4 6 -0.001084506 0.000624507 0.000123723 5 6 -0.000199490 -0.000430049 -0.000123977 6 6 0.000000787 -0.000224863 -0.000023730 7 1 -0.000000156 -0.000018819 -0.000018812 8 1 -0.000030710 -0.000066463 -0.000108918 9 1 0.000035565 -0.000082437 -0.000134098 10 1 -0.000005489 -0.000011043 0.000003941 11 1 0.000007001 -0.000020802 0.000005445 12 1 -0.000005847 -0.000029098 -0.000008877 13 1 0.000109275 0.000050448 0.000022086 14 1 0.000144112 0.000093151 0.000137545 15 1 -0.000108574 0.000043260 0.000011036 16 1 -0.000147717 0.000106573 0.000158496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084506 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 = 0.000000159 at pt 13 Maximum DWI gradient std dev = 0.072370697 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 0.248512 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 -1.139230 2.026084 0.272659 12 1 0 1.128460 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 -1.904395 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 4.006124 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 3.944591 15 H 3.484119 5.304721 4.310258 2.412245 3.687266 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 4.830882 4.856765 0.000000 16 H 3.581021 3.923534 4.871665 4.208576 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): 5.2378052 2.4554470 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 220.2259539120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014497 -0.000241433 -0.000137157 2 6 0.000230546 -0.000323290 -0.000117997 3 6 0.000908360 0.000531598 0.000206235 4 6 -0.000910973 0.000579728 0.000100550 5 6 -0.000203862 -0.000417388 -0.000128142 6 6 -0.000005731 -0.000188242 0.000010365 7 1 0.000000772 -0.000017879 -0.000024527 8 1 -0.000017422 -0.000054447 -0.000093532 9 1 0.000023440 -0.000078623 -0.000134483 10 1 -0.000007038 -0.000003519 0.000009831 11 1 0.000009423 -0.000021018 0.000011770 12 1 -0.000009676 -0.000030688 -0.000009756 13 1 0.000093294 0.000049384 0.000023235 14 1 0.000115421 0.000078777 0.000120693 15 1 -0.000092698 0.000037778 0.000007099 16 1 -0.000119360 0.000099262 0.000155815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910973 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 = 0.079463892 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 2.020458 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 -2.439988 -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 3.228321 4.440435 3.313182 8 H 2.206236 1.075944 2.069835 3.862863 2.913385 9 H 2.997699 2.904449 3.841757 2.069468 1.075991 10 H 2.180782 3.306422 4.019490 2.617929 2.125120 11 H 2.186350 3.298645 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 4.950950 4.885824 4.915987 0.000000 16 H 3.572987 3.938744 4.939571 4.288693 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): 5.2892030 2.4208590 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 219.9971715872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017724 -0.000226735 -0.000174789 2 6 0.000236964 -0.000262190 -0.000113761 3 6 0.000745911 0.000459672 0.000228231 4 6 -0.000746410 0.000541548 0.000061018 5 6 -0.000197554 -0.000417196 -0.000130189 6 6 -0.000014909 -0.000140364 0.000062330 7 1 0.000001051 -0.000020288 -0.000037661 8 1 -0.000006282 -0.000038899 -0.000072690 9 1 0.000013814 -0.000078164 -0.000144501 10 1 -0.000008999 0.000007223 0.000023478 11 1 0.000015218 -0.000025618 0.000020517 12 1 -0.000017327 -0.000036566 -0.000008669 13 1 0.000077214 0.000050586 0.000025666 14 1 0.000089629 0.000061532 0.000098735 15 1 -0.000077116 0.000030421 0.000000337 16 1 -0.000093481 0.000095038 0.000161947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746410 RMS 0.000217419 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 = 0.089940625 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 -0.243307 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 2.022366 0.224843 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 -1.021053 -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 3.837987 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 3.505232 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 4.001849 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 4.968415 0.000000 16 H 3.566600 3.947504 5.008585 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): 5.3408654 2.3880047 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 219.7766242691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025645 -0.000216440 -0.000261315 2 6 0.000239221 -0.000162125 -0.000099935 3 6 0.000603666 0.000365298 0.000272710 4 6 -0.000600155 0.000512614 -0.000013048 5 6 -0.000175115 -0.000435911 -0.000128709 6 6 -0.000031077 -0.000065271 0.000150290 7 1 -0.000004368 -0.000037627 -0.000070281 8 1 0.000002822 -0.000014524 -0.000041927 9 1 0.000007103 -0.000082896 -0.000173421 10 1 -0.000007918 0.000023915 0.000062850 11 1 0.000032099 -0.000047275 0.000029540 12 1 -0.000036431 -0.000051498 0.000006316 13 1 0.000060848 0.000057845 0.000029377 14 1 0.000067576 0.000037253 0.000066859 15 1 -0.000061981 0.000020916 -0.000013551 16 1 -0.000070647 0.000095725 0.000184245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603666 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 = 0.106690790 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 -1.401977 -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 -1.162755 1.194078 -1.228685 11 1 0 -1.123560 2.006481 0.314351 12 1 0 1.106163 1.107733 -1.287436 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 3.213303 4.459549 3.328455 8 H 2.207212 1.075855 2.069978 3.892900 2.908489 9 H 2.989924 2.880329 3.827603 2.068880 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 2.752779 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 3.539870 3.039709 4.500232 4.038301 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): 5.3875614 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 219.5864216665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.682890931 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040562 -0.000201202 -0.000439212 2 6 0.000239705 0.000009534 -0.000065752 3 6 0.000503869 0.000235158 0.000347773 4 6 -0.000505319 0.000482636 -0.000149431 5 6 -0.000118017 -0.000464761 -0.000117254 6 6 -0.000061876 0.000067713 0.000294724 7 1 -0.000031428 -0.000102001 -0.000146577 8 1 0.000011889 0.000026340 -0.000015052 9 1 0.000007659 -0.000092355 -0.000223536 10 1 0.000008540 0.000047146 0.000170622 11 1 0.000078235 -0.000118769 0.000024945 12 1 -0.000084162 -0.000081843 0.000072433 13 1 0.000045257 0.000075971 0.000031277 14 1 0.000048869 0.000001268 0.000038662 15 1 -0.000046140 0.000013983 -0.000043260 16 1 -0.000056519 0.000101181 0.000219639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505319 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 = 0.160424204 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 -0.105037 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 -1.209778 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 3.916733 2.914188 9 H 2.988989 2.867983 3.810253 2.068309 1.075952 10 H 2.180206 3.339506 4.100063 2.622948 2.127439 11 H 2.185591 3.270299 4.432754 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 5.063448 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 4.919115 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 219.4545926551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.683034529 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= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071012 -0.000194936 -0.000694590 2 6 0.000264931 0.000212862 -0.000019383 3 6 0.000440690 0.000116239 0.000447690 4 6 -0.000488332 0.000442933 -0.000331214 5 6 -0.000022856 -0.000488446 -0.000103022 6 6 -0.000099499 0.000232504 0.000495211 7 1 -0.000075934 -0.000201896 -0.000254189 8 1 0.000030132 0.000076359 -0.000035611 9 1 0.000022227 -0.000105012 -0.000253319 10 1 0.000035520 0.000072905 0.000325350 11 1 0.000145867 -0.000226273 0.000009992 12 1 -0.000154188 -0.000122939 0.000178616 13 1 0.000037028 0.000096602 0.000032458 14 1 0.000024890 -0.000037385 0.000062938 15 1 -0.000028455 0.000017376 -0.000085784 16 1 -0.000061009 0.000109108 0.000224858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694590 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 = 0.198931353 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 1.245358 -1.186869 11 1 0 -1.096874 1.988994 0.388354 12 1 0 1.066060 1.043425 -1.323691 13 1 0 2.536090 -1.838179 0.404213 14 1 0 2.213170 -1.060548 -1.214654 15 1 0 -2.506114 -1.879272 0.289870 16 1 0 -2.289735 -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 3.943017 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 3.252782 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 4.329584 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 3.568178 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 4.236902 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 4.637734 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 4.889393 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): 5.4488656 2.3266798 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 219.3773689603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.683225124 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= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127534 -0.000245142 -0.000953841 2 6 0.000331567 0.000383741 0.000008411 3 6 0.000384212 0.000054264 0.000573210 4 6 -0.000506660 0.000435293 -0.000507662 5 6 0.000067391 -0.000539645 -0.000108899 6 6 -0.000119265 0.000349459 0.000736808 7 1 -0.000101803 -0.000263709 -0.000342420 8 1 0.000057579 0.000121490 -0.000078519 9 1 0.000042804 -0.000125525 -0.000251802 10 1 0.000042921 0.000102251 0.000430656 11 1 0.000195907 -0.000295272 0.000021969 12 1 -0.000210649 -0.000164808 0.000237204 13 1 0.000038438 0.000110673 0.000042793 14 1 -0.000004697 -0.000068900 0.000117317 15 1 -0.000014006 0.000022334 -0.000124007 16 1 -0.000076207 0.000123496 0.000198782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953841 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 = 0.175705968 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 0.073455 8 1 0 1.331825 -0.051584 1.519786 9 1 0 -1.213643 -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 -2.312362 -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 3.604982 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 3.369262 4.161028 2.632625 2.130436 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 2.792808 3.927773 3.062567 0.000000 11 H 1.085539 2.286246 3.336664 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 2.930111 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 2.3170419 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 219.3352452566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.683472484 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= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205193 -0.000340140 -0.001193184 2 6 0.000416951 0.000535435 0.000014810 3 6 0.000338234 0.000023919 0.000712592 4 6 -0.000533214 0.000467676 -0.000669640 5 6 0.000136942 -0.000616793 -0.000129610 6 6 -0.000117890 0.000418254 0.000993566 7 1 -0.000112335 -0.000291650 -0.000408187 8 1 0.000086145 0.000162541 -0.000110579 9 1 0.000061122 -0.000151150 -0.000246607 10 1 0.000036570 0.000131326 0.000492044 11 1 0.000229130 -0.000329499 0.000052998 12 1 -0.000251645 -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 -0.000091864 0.000143615 0.000172509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193184 RMS 0.000363460 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 = 0.143935466 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 0.027864 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 -0.895164 -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 4.066051 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 3.621143 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 4.190458 5.156429 14 H 3.871215 3.496105 3.040943 4.404555 4.187600 15 H 3.488410 5.381184 4.466191 2.405414 3.705549 16 H 2.771485 4.748960 4.698826 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 4.998835 0.000000 16 H 3.583816 3.836944 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 219.3150205942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.683776726 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= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295665 -0.000455032 -0.001405214 2 6 0.000507024 0.000679251 0.000006296 3 6 0.000305476 0.000007688 0.000850445 4 6 -0.000564537 0.000523927 -0.000817462 5 6 0.000189082 -0.000699945 -0.000154911 6 6 -0.000099402 0.000453164 0.001242573 7 1 -0.000118477 -0.000305810 -0.000459966 8 1 0.000113148 0.000200695 -0.000133786 9 1 0.000075960 -0.000177267 -0.000245677 10 1 0.000027013 0.000156324 0.000533395 11 1 0.000254657 -0.000348749 0.000087802 12 1 -0.000284049 -0.000238576 0.000252126 13 1 0.000051728 0.000135482 0.000077336 14 1 -0.000056560 -0.000121859 0.000198579 15 1 0.000000334 0.000024720 -0.000184884 16 1 -0.000105732 0.000165987 0.000153348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405214 RMS 0.000426927 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 = 0.119108717 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 1.066313 -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 -1.003147 -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 -0.313116 1.474277 10 1 0 -1.245464 1.332739 -1.107532 11 1 0 -1.044163 1.957644 0.509926 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 3.748603 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 4.167547 5.183871 14 H 3.877830 3.487676 3.041266 4.375384 4.220979 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 2.956046 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 4.983091 0.000000 16 H 3.591283 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): 5.5062837 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 219.3095805022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.684134014 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392078 -0.000574591 -0.001583989 2 6 0.000596598 0.000814918 -0.000014268 3 6 0.000284363 0.000000651 0.000978258 4 6 -0.000599850 0.000593454 -0.000949163 5 6 0.000226663 -0.000778517 -0.000179705 6 6 -0.000067765 0.000460775 0.001469464 7 1 -0.000124916 -0.000315152 -0.000501147 8 1 0.000138121 0.000235672 -0.000153511 9 1 0.000087344 -0.000201310 -0.000248665 10 1 0.000018693 0.000175451 0.000564610 11 1 0.000276087 -0.000361874 0.000119181 12 1 -0.000310705 -0.000268347 0.000247069 13 1 0.000059485 0.000148965 0.000093529 14 1 -0.000077264 -0.000144592 0.000228874 15 1 0.000002607 0.000026183 -0.000211128 16 1 -0.000117382 0.000188314 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 = 0.101429533 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 -0.037160 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 -0.142848 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 -1.079033 11 1 0 -1.024557 1.945721 0.549170 12 1 0 0.965553 0.902959 -1.389729 13 1 0 2.582874 -1.793921 0.476023 14 1 0 2.189136 -1.125358 -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 3.240889 2.123167 12 H 1.083771 2.118977 2.584527 3.806238 3.154014 13 H 3.480092 2.093283 1.073419 4.829584 4.300374 14 H 2.740221 2.091215 1.074680 4.416887 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 4.741815 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): 5.5242350 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 219.3148385263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.684538473 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= 3.89D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488618 -0.000689944 -0.001725329 2 6 0.000682907 0.000939574 -0.000045194 3 6 0.000272985 0.000000892 0.001091311 4 6 -0.000638169 0.000670126 -0.001062163 5 6 0.000251180 -0.000848095 -0.000201506 6 6 -0.000026775 0.000444448 0.001665542 7 1 -0.000132936 -0.000322560 -0.000532230 8 1 0.000160853 0.000266793 -0.000172522 9 1 0.000095387 -0.000221998 -0.000253992 10 1 0.000013059 0.000187866 0.000588510 11 1 0.000293988 -0.000371706 0.000144177 12 1 -0.000331963 -0.000292124 0.000242293 13 1 0.000067048 0.000162724 0.000107027 14 1 -0.000094764 -0.000164373 0.000256230 15 1 0.000002494 0.000029097 -0.000234817 16 1 -0.000126676 0.000209280 0.000132663 ------------------------------------------------------------------- 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 = 0.000000555 at pt 23 Maximum DWI gradient std dev = 0.088943707 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 0.868155 -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 4.082608 2.993199 9 H 2.989355 2.816988 3.676278 2.065216 1.075628 10 H 2.174011 3.416293 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 3.694273 2.586971 0.000000 10 H 1.084012 2.714004 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 1.8330351 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3280831384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.684982928 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579973 -0.000795085 -0.001826720 2 6 0.000764020 0.001050159 -0.000084635 3 6 0.000269620 0.000007080 0.001186602 4 6 -0.000678483 0.000749600 -0.001154146 5 6 0.000263591 -0.000906987 -0.000219018 6 6 0.000019809 0.000406940 0.001825155 7 1 -0.000142489 -0.000328634 -0.000552927 8 1 0.000181118 0.000293337 -0.000192048 9 1 0.000100173 -0.000238666 -0.000260421 10 1 0.000010380 0.000193290 0.000605497 11 1 0.000307923 -0.000378889 0.000161659 12 1 -0.000347337 -0.000309214 0.000239084 13 1 0.000074042 0.000176184 0.000117237 14 1 -0.000109146 -0.000180776 0.000281787 15 1 0.000000288 0.000033640 -0.000255578 16 1 -0.000133539 0.000228020 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 = 0.079882677 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 = 14.23131 # 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 0.751176 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 -1.286359 1.413957 -1.020047 11 1 0 -0.983184 1.919693 0.624414 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 3.530916 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 2.812241 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 3.766161 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 3.732412 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 4.600847 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 3.613325 3.696567 5.406519 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 219.3472307317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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 150.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) = -231.685459356 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= 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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661277 -0.000885456 -0.001887156 2 6 0.000838411 0.001144029 -0.000130344 3 6 0.000272674 0.000017981 0.001262071 4 6 -0.000719915 0.000828199 -0.001223268 5 6 0.000264741 -0.000954787 -0.000231804 6 6 0.000068438 0.000351192 0.001944653 7 1 -0.000153021 -0.000333185 -0.000562974 8 1 0.000198675 0.000314643 -0.000212519 9 1 0.000101810 -0.000250952 -0.000267098 10 1 0.000010457 0.000191868 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 -0.000120436 -0.000193393 0.000306033 15 1 -0.000003782 0.000039779 -0.000272969 16 1 -0.000137946 0.000243878 0.000127336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944653 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 = 0.073803607 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 = 14.52194 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745274 1.033630 -0.376706 2 6 0 1.463265 -0.011084 0.444826 3 6 0 2.110450 -1.030682 -0.078781 4 6 0 -2.143005 -0.979813 -0.269515 5 6 0 -1.380509 -0.163720 0.425002 6 6 0 -0.791404 1.131497 -0.081956 7 1 0 1.193605 2.007075 -0.198569 8 1 0 1.431316 0.111794 1.514026 9 1 0 -1.131444 -0.417028 1.440192 10 1 0 -1.298067 1.438714 -0.989824 11 1 0 -0.961686 1.905632 0.660212 12 1 0 0.884274 0.799797 -1.425884 13 1 0 2.614895 -1.757698 0.528865 14 1 0 2.159305 -1.181839 -1.141670 15 1 0 -2.522805 -1.890959 0.152395 16 1 0 -2.417873 -0.775295 -1.288333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510580 0.000000 3 C 2.492759 1.316280 0.000000 4 C 3.522442 3.801829 4.258033 0.000000 5 C 2.568139 2.847937 3.632109 1.315204 0.000000 6 C 1.567748 2.581961 3.618810 2.513889 1.510510 7 H 1.086430 2.135331 3.175362 4.478784 3.424508 8 H 2.212532 1.076712 2.074490 4.141062 3.027910 9 H 2.987908 2.808570 3.632317 2.064723 1.075551 10 H 2.171463 3.432942 4.306495 2.661210 2.139235 11 H 2.179289 3.098481 4.313476 3.253567 2.124372 12 H 1.083870 2.119508 2.582412 3.697110 3.079511 13 H 3.479519 2.093794 1.073430 4.886730 4.302884 14 H 2.737326 2.090958 1.074694 4.394467 4.002662 15 H 4.417410 4.416809 4.718111 1.073519 2.088662 16 H 3.756164 4.318690 4.694033 1.074881 2.094197 6 7 8 9 10 6 C 0.000000 7 H 2.172670 0.000000 8 H 2.920177 2.565458 0.000000 9 H 2.197838 3.737334 2.617793 0.000000 10 H 1.084119 2.675360 3.934401 3.062110 0.000000 11 H 1.085861 2.322300 3.110195 2.456001 1.747507 12 H 2.173491 1.749145 3.068497 3.709202 2.315378 13 H 4.508151 4.089345 2.422066 4.082031 5.275864 14 H 3.896305 3.462829 3.042395 4.252055 4.340941 15 H 3.491119 5.397180 4.636823 2.401412 3.727113 16 H 2.781475 4.687424 4.843180 3.037779 2.498981 11 12 13 14 15 11 H 0.000000 12 H 2.997038 0.000000 13 H 5.121443 3.654706 0.000000 14 H 4.745507 2.373471 1.824791 0.000000 15 H 4.136312 4.619450 5.153199 4.909136 0.000000 16 H 3.620038 3.661148 5.440228 4.597536 1.825216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5833913 2.2800109 1.8318011 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3704803398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000099 -0.000148 0.000086 Rot= 1.000000 0.000025 -0.000278 0.000091 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=4722906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685959236 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698844. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-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= 1.19D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 3.02D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.31D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000728219 -0.000957533 -0.001907013 2 6 0.000904861 0.001219129 -0.000179657 3 6 0.000280579 0.000032414 0.001316373 4 6 -0.000761727 0.000902547 -0.001268210 5 6 0.000255559 -0.000991743 -0.000240137 6 6 0.000115884 0.000280534 0.002022048 7 1 -0.000163782 -0.000335746 -0.000562393 8 1 0.000213299 0.000330154 -0.000233946 9 1 0.000100461 -0.000258691 -0.000273440 10 1 0.000012884 0.000184098 0.000617625 11 1 0.000321435 -0.000384869 0.000173717 12 1 -0.000358192 -0.000322176 0.000237159 13 1 0.000085070 0.000200084 0.000126521 14 1 -0.000128656 -0.000201860 0.000329109 15 1 -0.000009499 0.000047342 -0.000286548 16 1 -0.000139957 0.000256314 0.000128794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022048 RMS 0.000641318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000551 at pt 23 Maximum DWI gradient std dev = 0.069470254 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 14.81257 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739143 1.025130 -0.389378 2 6 0 1.469843 -0.001900 0.443149 3 6 0 2.112465 -1.030294 -0.068811 4 6 0 -2.148777 -0.973264 -0.278583 5 6 0 -1.378421 -0.170618 0.422900 6 6 0 -0.789726 1.131422 -0.066780 7 1 0 1.191650 2.001920 -0.242192 8 1 0 1.450463 0.141682 1.510179 9 1 0 -1.119393 -0.442740 1.430659 10 1 0 -1.308850 1.462128 -0.959286 11 1 0 -0.939836 1.890912 0.694699 12 1 0 0.856950 0.766433 -1.435338 13 1 0 2.625927 -1.744666 0.546247 14 1 0 2.148420 -1.201577 -1.129163 15 1 0 -2.525639 -1.891300 0.130862 16 1 0 -2.433589 -0.750317 -1.290802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510567 0.000000 3 C 2.492698 1.316305 0.000000 4 C 3.513678 3.815607 4.266783 0.000000 5 C 2.563919 2.853328 3.628650 1.315207 0.000000 6 C 1.566144 2.578779 3.618803 2.514276 1.510515 7 H 1.086529 2.135972 3.173686 4.473421 3.430383 8 H 2.212413 1.076822 2.074845 4.171007 3.046685 9 H 2.986860 2.806005 3.610891 2.064606 1.075511 10 H 2.170262 3.439671 4.325564 2.664576 2.140359 11 H 2.178020 3.074503 4.293359 3.257656 2.125120 12 H 1.083899 2.120067 2.583010 3.660468 3.054177 13 H 3.479529 2.093894 1.073437 4.906445 4.304375 14 H 2.737073 2.090898 1.074698 4.386515 3.988782 15 H 4.408515 4.430714 4.721568 1.073526 2.088574 16 H 3.745799 4.336300 4.715745 1.074900 2.094327 6 7 8 9 10 6 C 0.000000 7 H 2.171264 0.000000 8 H 2.912874 2.568710 0.000000 9 H 2.197496 3.757088 2.636671 0.000000 10 H 1.084169 2.656708 3.931366 3.062067 0.000000 11 H 1.085914 2.330948 3.072188 2.453530 1.748054 12 H 2.172029 1.749871 3.068980 3.685373 2.324071 13 H 4.507146 4.088483 2.422641 4.062587 5.294584 14 H 3.899262 3.458977 3.042632 4.219849 4.367711 15 H 3.491318 5.395791 4.673854 2.401109 3.730211 16 H 2.782347 4.670840 4.871038 3.037773 2.503968 11 12 13 14 15 11 H 0.000000 12 H 3.004988 0.000000 13 H 5.094519 3.655349 0.000000 14 H 4.735745 2.373753 1.824817 0.000000 15 H 4.139783 4.578038 5.170365 4.889806 0.000000 16 H 3.626238 3.626165 5.473772 4.607013 1.825223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6058829 2.2741214 1.8312619 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3961331936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000103 -0.000157 0.000091 Rot= 1.000000 0.000030 -0.000272 0.000090 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=4722933. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686473853 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698876. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.24D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777238 -0.001008733 -0.001887926 2 6 0.000962408 0.001274066 -0.000229626 3 6 0.000291749 0.000049259 0.001348798 4 6 -0.000803291 0.000969481 -0.001288236 5 6 0.000237139 -0.001018429 -0.000244909 6 6 0.000159405 0.000198645 0.002056886 7 1 -0.000173962 -0.000335784 -0.000551556 8 1 0.000224789 0.000339445 -0.000256089 9 1 0.000096362 -0.000261874 -0.000279066 10 1 0.000017163 0.000170764 0.000612235 11 1 0.000320115 -0.000383174 0.000169329 12 1 -0.000353023 -0.000318270 0.000237297 13 1 0.000088576 0.000209538 0.000125319 14 1 -0.000133851 -0.000205869 0.000350965 15 1 -0.000016619 0.000056055 -0.000295913 16 1 -0.000139722 0.000264879 0.000132493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056886 RMS 0.000655690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 23 Maximum DWI gradient std dev = 0.066469630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 15.10320 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732833 1.016534 -0.401658 2 6 0 1.476712 0.007514 0.441105 3 6 0 2.114548 -1.029784 -0.058777 4 6 0 -2.154784 -0.966364 -0.287613 5 6 0 -1.376505 -0.177550 0.420806 6 6 0 -0.787805 1.130791 -0.051755 7 1 0 1.188452 1.996088 -0.284896 8 1 0 1.470372 0.172208 1.505350 9 1 0 -1.107762 -0.468458 1.420697 10 1 0 -1.318734 1.484114 -0.928566 11 1 0 -0.917780 1.875558 0.727826 12 1 0 0.829796 0.733737 -1.443538 13 1 0 2.637260 -1.731105 0.563483 14 1 0 2.137190 -1.221711 -1.115961 15 1 0 -2.529131 -1.891072 0.108935 16 1 0 -2.449177 -0.724823 -1.292824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510538 0.000000 3 C 2.492814 1.316322 0.000000 4 C 3.504743 3.829782 4.275931 0.000000 5 C 2.559608 2.859285 3.625432 1.315220 0.000000 6 C 1.564553 2.575402 3.618257 2.514422 1.510509 7 H 1.086622 2.136491 3.172489 4.466918 3.435363 8 H 2.212133 1.076932 2.075148 4.201526 3.066476 9 H 2.985628 2.804578 3.589877 2.064580 1.075469 10 H 2.169145 3.445411 4.343229 2.667329 2.141324 11 H 2.176736 3.050473 4.272560 3.261566 2.126016 12 H 1.083923 2.120796 2.584213 3.624117 3.028859 13 H 3.479636 2.093955 1.073447 4.926752 4.306298 14 H 2.737186 2.090856 1.074703 4.378630 3.974668 15 H 4.399465 4.445418 4.725854 1.073532 2.088532 16 H 3.735196 4.353783 4.737453 1.074922 2.094435 6 7 8 9 10 6 C 0.000000 7 H 2.169950 0.000000 8 H 2.905653 2.571186 0.000000 9 H 2.197290 3.775663 2.657892 0.000000 10 H 1.084214 2.638638 3.927360 3.062039 0.000000 11 H 1.085964 2.340159 3.034669 2.451647 1.748607 12 H 2.170563 1.750604 3.069461 3.661044 2.333332 13 H 4.505557 4.087880 2.423085 4.044043 5.311660 14 H 3.901589 3.456155 3.042849 4.187092 4.393178 15 H 3.491374 5.393101 4.712018 2.401008 3.732740 16 H 2.782753 4.653130 4.898704 3.037814 2.507985 11 12 13 14 15 11 H 0.000000 12 H 3.012075 0.000000 13 H 5.066887 3.656571 0.000000 14 H 4.724984 2.374945 1.824852 0.000000 15 H 4.143305 4.536759 5.188815 4.870623 0.000000 16 H 3.631829 3.591904 5.507297 4.616594 1.825228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6301301 2.2679011 1.8306591 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4224917705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000107 -0.000161 0.000094 Rot= 1.000000 0.000034 -0.000265 0.000090 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=4722948. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686994576 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698897. There are 51 degrees of 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 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.38D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805702 -0.001037414 -0.001832654 2 6 0.001010294 0.001308141 -0.000277184 3 6 0.000304589 0.000067477 0.001359255 4 6 -0.000844033 0.001026106 -0.001283232 5 6 0.000210786 -0.001035563 -0.000247494 6 6 0.000196859 0.000109434 0.002050153 7 1 -0.000182772 -0.000332813 -0.000531185 8 1 0.000232984 0.000342235 -0.000278548 9 1 0.000089824 -0.000260623 -0.000283759 10 1 0.000022764 0.000152867 0.000599177 11 1 0.000313209 -0.000378112 0.000159220 12 1 -0.000340831 -0.000308068 0.000237146 13 1 0.000090460 0.000216736 0.000120257 14 1 -0.000136102 -0.000205189 0.000371440 15 1 -0.000024859 0.000065564 -0.000300733 16 1 -0.000137470 0.000269221 0.000138143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050153 RMS 0.000659925 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= -0.0000556346 Current lowest Hessian eigenvalue = 0.0000208926 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 23 Maximum DWI gradient std dev = 0.064584020 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 15.39383 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726404 1.007871 -0.413516 2 6 0 1.483906 0.017155 0.438690 3 6 0 2.116741 -1.029137 -0.048674 4 6 0 -2.161120 -0.959092 -0.296575 5 6 0 -1.374777 -0.184558 0.418703 6 6 0 -0.785665 1.129571 -0.036925 7 1 0 1.184064 1.989664 -0.326529 8 1 0 1.491093 0.203346 1.499492 9 1 0 -1.096540 -0.494230 1.410280 10 1 0 -1.327743 1.504602 -0.897804 11 1 0 -0.895672 1.859598 0.759553 12 1 0 0.802998 0.701804 -1.450523 13 1 0 2.648945 -1.717004 0.580539 14 1 0 2.125653 -1.242206 -1.102012 15 1 0 -2.533417 -1.890223 0.086663 16 1 0 -2.464752 -0.698770 -1.294349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510491 0.000000 3 C 2.493100 1.316332 0.000000 4 C 3.495771 3.844462 4.285610 0.000000 5 C 2.555277 2.865860 3.622492 1.315242 0.000000 6 C 1.563006 2.571893 3.617198 2.514320 1.510491 7 H 1.086708 2.136880 3.171789 4.459407 3.439517 8 H 2.211698 1.077042 2.075396 4.232703 3.087359 9 H 2.984237 2.804319 3.569293 2.064650 1.075424 10 H 2.168133 3.450230 4.359510 2.669416 2.142117 11 H 2.175468 3.026540 4.251194 3.265238 2.127039 12 H 1.083941 2.121676 2.585973 3.588337 3.003722 13 H 3.479835 2.093978 1.073458 4.947776 4.308703 14 H 2.737658 2.090835 1.074708 4.370961 3.960329 15 H 4.390394 4.461042 4.731147 1.073537 2.088538 16 H 3.724509 4.371255 4.759299 1.074948 2.094518 6 7 8 9 10 6 C 0.000000 7 H 2.168747 0.000000 8 H 2.898637 2.572849 0.000000 9 H 2.197220 3.793072 2.681496 0.000000 10 H 1.084255 2.621224 3.922516 3.062032 0.000000 11 H 1.086010 2.349849 2.997887 2.450368 1.749154 12 H 2.169123 1.751330 3.069939 3.636336 2.343084 13 H 4.503421 4.087546 2.423394 4.026451 5.327128 14 H 3.903269 3.454410 3.043042 4.153746 4.417307 15 H 3.491284 5.389240 4.751399 2.401119 3.734656 16 H 2.782674 4.634459 4.926263 3.037904 2.510953 11 12 13 14 15 11 H 0.000000 12 H 3.018344 0.000000 13 H 5.038694 3.658329 0.000000 14 H 4.713281 2.376984 1.824896 0.000000 15 H 4.146824 4.495910 5.208723 4.851784 0.000000 16 H 3.636725 3.558678 5.540930 4.626460 1.825231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6563184 2.2612452 1.8299051 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4478018607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.89D-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 150.chk" B after Tr= -0.000112 -0.000161 0.000098 Rot= 1.000000 0.000038 -0.000259 0.000089 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=4722948. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687513121 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698897. There are 51 degrees of 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 4.60D-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= 1.20D-03 9.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 3.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.17D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812034 -0.001042884 -0.001744943 2 6 0.001047903 0.001321336 -0.000319345 3 6 0.000317528 0.000086132 0.001348273 4 6 -0.000883343 0.001069916 -0.001253737 5 6 0.000178022 -0.001043905 -0.000249580 6 6 0.000226757 0.000016889 0.002004171 7 1 -0.000189502 -0.000326451 -0.000502320 8 1 0.000237743 0.000338406 -0.000300819 9 1 0.000081236 -0.000255172 -0.000287452 10 1 0.000029160 0.000131554 0.000578739 11 1 0.000300904 -0.000369639 0.000144565 12 1 -0.000322038 -0.000292349 0.000235902 13 1 0.000090573 0.000221300 0.000111538 14 1 -0.000135521 -0.000199679 0.000390294 15 1 -0.000033884 0.000075449 -0.000300786 16 1 -0.000133503 0.000269098 0.000145500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004171 RMS 0.000654448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000495 at pt 23 Maximum DWI gradient std dev = 0.063689517 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 15.68446 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719923 0.999178 -0.424916 2 6 0 1.491466 0.027020 0.435908 3 6 0 2.119076 -1.028340 -0.038500 4 6 0 -2.167880 -0.951437 -0.305431 5 6 0 -1.373247 -0.191686 0.416565 6 6 0 -0.783333 1.127728 -0.022339 7 1 0 1.178548 1.982746 -0.366935 8 1 0 1.512686 0.235068 1.492561 9 1 0 -1.085711 -0.520107 1.399366 10 1 0 -1.335899 1.523532 -0.867146 11 1 0 -0.873670 1.843055 0.789852 12 1 0 0.776757 0.670732 -1.456344 13 1 0 2.661020 -1.702360 0.597372 14 1 0 2.113834 -1.263019 -1.087265 15 1 0 -2.538631 -1.888704 0.064113 16 1 0 -2.480444 -0.672132 -1.295313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510427 0.000000 3 C 2.493547 1.316336 0.000000 4 C 3.486916 3.859764 4.295947 0.000000 5 C 2.551001 2.873114 3.619861 1.315273 0.000000 6 C 1.561529 2.568319 3.615643 2.513969 1.510460 7 H 1.086786 2.137134 3.171609 4.451044 3.442918 8 H 2.211121 1.077149 2.075586 4.264638 3.109420 9 H 2.982708 2.805253 3.549144 2.064817 1.075377 10 H 2.167238 3.454199 4.374421 2.670803 2.142728 11 H 2.174241 3.002854 4.229374 3.268611 2.128166 12 H 1.083951 2.122685 2.588233 3.553438 2.978938 13 H 3.480121 2.093963 1.073471 4.969629 4.311628 14 H 2.738472 2.090836 1.074714 4.363648 3.945756 15 H 4.381459 4.477713 4.737615 1.073539 2.088591 16 H 3.713922 4.388851 4.781428 1.074976 2.094574 6 7 8 9 10 6 C 0.000000 7 H 2.167667 0.000000 8 H 2.891967 2.573665 0.000000 9 H 2.197280 3.809326 2.707516 0.000000 10 H 1.084291 2.604522 3.916988 3.062047 0.000000 11 H 1.086051 2.359929 2.962114 2.449695 1.749683 12 H 2.167740 1.752035 3.070412 3.611366 2.353240 13 H 4.500779 4.087496 2.423564 4.009852 5.341026 14 H 3.904269 3.453784 3.043213 4.119750 4.440042 15 H 3.491047 5.384361 4.792081 2.401444 3.735928 16 H 2.782111 4.615028 4.953821 3.038040 2.512817 11 12 13 14 15 11 H 0.000000 12 H 3.023846 0.000000 13 H 5.010095 3.660569 0.000000 14 H 4.700685 2.379787 1.824948 0.000000 15 H 4.150279 4.455816 5.230245 4.833485 0.000000 16 H 3.640852 3.526836 5.574790 4.636790 1.825232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6846250 2.2540535 1.8289080 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4702231863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000118 -0.000157 0.000101 Rot= 1.000000 0.000041 -0.000252 0.000089 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=4722956. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688021786 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698900. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.38D-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= 1.20D-03 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.16D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795811 -0.001025414 -0.001629398 2 6 0.001074672 0.001314258 -0.000353401 3 6 0.000329087 0.000104417 0.001317006 4 6 -0.000920491 0.001098953 -0.001200959 5 6 0.000140601 -0.001044192 -0.000252962 6 6 0.000248273 -0.000075080 0.001922479 7 1 -0.000193552 -0.000316466 -0.000466276 8 1 0.000238947 0.000328014 -0.000322310 9 1 0.000071045 -0.000245858 -0.000290219 10 1 0.000035839 0.000108042 0.000551468 11 1 0.000283656 -0.000357836 0.000126644 12 1 -0.000297374 -0.000272078 0.000232817 13 1 0.000088831 0.000222916 0.000099516 14 1 -0.000132250 -0.000189312 0.000407223 15 1 -0.000043314 0.000085235 -0.000295988 16 1 -0.000128161 0.000264403 0.000154360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922479 RMS 0.000639991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000468 at pt 23 Maximum DWI gradient std dev = 0.063728989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 15.97508 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713465 0.990498 -0.435818 2 6 0 1.499433 0.037107 0.432767 3 6 0 2.121581 -1.027380 -0.028253 4 6 0 -2.175171 -0.943395 -0.314134 5 6 0 -1.371926 -0.198979 0.414352 6 6 0 -0.780833 1.125231 -0.008055 7 1 0 1.171975 1.975449 -0.405949 8 1 0 1.535209 0.267335 1.484522 9 1 0 -1.075247 -0.546139 1.387896 10 1 0 -1.343218 1.540855 -0.836749 11 1 0 -0.851939 1.825949 0.818699 12 1 0 0.751289 0.640627 -1.461057 13 1 0 2.673512 -1.687187 0.613929 14 1 0 2.101749 -1.284093 -1.071674 15 1 0 -2.544912 -1.886470 0.041378 16 1 0 -2.496405 -0.644897 -1.295637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510345 0.000000 3 C 2.494140 1.316336 0.000000 4 C 3.478356 3.875817 4.307071 0.000000 5 C 2.546861 2.881107 3.617560 1.315313 0.000000 6 C 1.560147 2.564752 3.613606 2.513379 1.510415 7 H 1.086855 2.137252 3.171969 4.442012 3.445644 8 H 2.210415 1.077252 2.075718 4.297435 3.132753 9 H 2.981053 2.807387 3.529417 2.065078 1.075326 10 H 2.166467 3.457397 4.387975 2.671473 2.143152 11 H 2.173081 2.979572 4.207212 3.271623 2.129370 12 H 1.083953 2.123799 2.590921 3.519762 2.954680 13 H 3.480481 2.093912 1.073485 4.992419 4.315108 14 H 2.739601 2.090860 1.074720 4.356832 3.930924 15 H 4.372835 4.495560 4.745424 1.073541 2.088692 16 H 3.703656 4.406726 4.803993 1.075007 2.094602 6 7 8 9 10 6 C 0.000000 7 H 2.166714 0.000000 8 H 2.885797 2.573611 0.000000 9 H 2.197462 3.824434 2.735975 0.000000 10 H 1.084322 2.588563 3.910945 3.062091 0.000000 11 H 1.086086 2.370304 2.927640 2.449624 1.750184 12 H 2.166438 1.752707 3.070881 3.586249 2.363711 13 H 4.497672 4.087746 2.423596 3.994272 5.353394 14 H 3.904537 3.454314 3.043359 4.085018 4.461313 15 H 3.490669 5.378641 4.834142 2.401981 3.736540 16 H 2.781081 4.595082 4.981502 3.038222 2.513549 11 12 13 14 15 11 H 0.000000 12 H 3.028633 0.000000 13 H 4.981250 3.663225 0.000000 14 H 4.687232 2.383256 1.825008 0.000000 15 H 4.153607 4.416839 5.253520 4.815933 0.000000 16 H 3.644142 3.496777 5.608997 4.647769 1.825230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7152249 2.2462287 1.8275704 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4878239549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000125 -0.000149 0.000103 Rot= 1.000000 0.000043 -0.000246 0.000089 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=4723014. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688513666 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=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-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= 1.21D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-08 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 2.15D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.20D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757809 -0.000986231 -0.001491344 2 6 0.001090008 0.001288059 -0.000377129 3 6 0.000337958 0.000121666 0.001267239 4 6 -0.000954522 0.001111981 -0.001126778 5 6 0.000100494 -0.001037127 -0.000259325 6 6 0.000261193 -0.000162794 0.001809682 7 1 -0.000194457 -0.000302791 -0.000424580 8 1 0.000236489 0.000311293 -0.000342349 9 1 0.000059747 -0.000233096 -0.000292273 10 1 0.000042317 0.000083552 0.000518154 11 1 0.000262167 -0.000342904 0.000106766 12 1 -0.000267852 -0.000248360 0.000227239 13 1 0.000085226 0.000221356 0.000084719 14 1 -0.000126439 -0.000174205 0.000421840 15 1 -0.000052729 0.000094417 -0.000286431 16 1 -0.000121789 0.000255185 0.000164570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809682 RMS 0.000617571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000439 at pt 23 Maximum DWI gradient std dev = 0.064697557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 16.26570 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707114 0.981884 -0.446180 2 6 0 1.507847 0.047414 0.429286 3 6 0 2.124280 -1.026241 -0.017936 4 6 0 -2.183106 -0.934965 -0.322624 5 6 0 -1.370820 -0.206487 0.412008 6 6 0 -0.778187 1.122049 0.005865 7 1 0 1.164432 1.967902 -0.443394 8 1 0 1.558712 0.300088 1.475349 9 1 0 -1.065100 -0.572383 1.375786 10 1 0 -1.349711 1.556529 -0.806783 11 1 0 -0.830651 1.808296 0.846078 12 1 0 0.726824 0.611603 -1.464729 13 1 0 2.686433 -1.671513 0.630146 14 1 0 2.089419 -1.305349 -1.055201 15 1 0 -2.552398 -1.883486 0.018580 16 1 0 -2.512817 -0.617069 -1.295221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510247 0.000000 3 C 2.494858 1.316333 0.000000 4 C 3.470296 3.892759 4.319113 0.000000 5 C 2.542936 2.889894 3.615601 1.315361 0.000000 6 C 1.558882 2.561265 3.611099 2.512571 1.510355 7 H 1.086912 2.137236 3.172887 4.432520 3.447779 8 H 2.209602 1.077349 2.075793 4.331197 3.157446 9 H 2.979270 2.810705 3.510070 2.065430 1.075273 10 H 2.165821 3.459903 4.400181 2.671423 2.143390 11 H 2.172006 2.956855 4.184822 3.274215 2.130622 12 H 1.083946 2.124993 2.593959 3.487688 2.931130 13 H 3.480905 2.093829 1.073500 5.016242 4.319165 14 H 2.741006 2.090909 1.074726 4.350670 3.915796 15 H 4.364719 4.514714 4.754737 1.073540 2.088837 16 H 3.693979 4.425065 4.827168 1.075041 2.094605 6 7 8 9 10 6 C 0.000000 7 H 2.165888 0.000000 8 H 2.880295 2.572671 0.000000 9 H 2.197750 3.838395 2.766859 0.000000 10 H 1.084347 2.573363 3.904574 3.062169 0.000000 11 H 1.086115 2.380876 2.894776 2.450141 1.750646 12 H 2.165239 1.753332 3.071341 3.561087 2.374400 13 H 4.494142 4.088315 2.423497 3.979707 5.364278 14 H 3.904010 3.456021 3.043480 4.049436 4.481036 15 H 3.490162 5.372284 4.877643 2.402718 3.736494 16 H 2.779622 4.574915 5.009450 3.038447 2.513149 11 12 13 14 15 11 H 0.000000 12 H 3.032760 0.000000 13 H 4.952331 3.666222 0.000000 14 H 4.672950 2.387276 1.825074 0.000000 15 H 4.156732 4.379380 5.278665 4.799346 0.000000 16 H 3.646539 3.468954 5.643677 4.659605 1.825227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7482958 2.2376762 1.8257892 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4986043270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000134 -0.000138 0.000107 Rot= 1.000000 0.000044 -0.000240 0.000089 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=4723014. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688982842 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-08 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.11D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.20D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700016 -0.000927498 -0.001336712 2 6 0.001093220 0.001244323 -0.000388965 3 6 0.000343113 0.000137380 0.001201374 4 6 -0.000984171 0.001108659 -0.001033724 5 6 0.000059835 -0.001023400 -0.000270022 6 6 0.000265845 -0.000242940 0.001671291 7 1 -0.000191921 -0.000285552 -0.000378927 8 1 0.000230273 0.000288681 -0.000360156 9 1 0.000047839 -0.000217357 -0.000293971 10 1 0.000048147 0.000059243 0.000479813 11 1 0.000237346 -0.000325158 0.000086191 12 1 -0.000234731 -0.000222375 0.000218668 13 1 0.000079839 0.000216497 0.000067853 14 1 -0.000118245 -0.000154655 0.000433645 15 1 -0.000061682 0.000102486 -0.000272410 16 1 -0.000114691 0.000241665 0.000176051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671291 RMS 0.000588457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000408 at pt 23 Maximum DWI gradient std dev = 0.066633003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 16.55632 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700967 0.973399 -0.455955 2 6 0 1.516743 0.057935 0.425492 3 6 0 2.127191 -1.024908 -0.007553 4 6 0 -2.191812 -0.926159 -0.330828 5 6 0 -1.369929 -0.214258 0.409461 6 6 0 -0.775418 1.118154 0.019345 7 1 0 1.156020 1.960247 -0.479084 8 1 0 1.583220 0.333246 1.465037 9 1 0 -1.055193 -0.598900 1.362923 10 1 0 -1.355388 1.570524 -0.777430 11 1 0 -0.809984 1.790110 0.871973 12 1 0 0.703607 0.583788 -1.467438 13 1 0 2.699783 -1.655387 0.645952 14 1 0 2.076873 -1.326682 -1.037820 15 1 0 -2.561225 -1.879723 -0.004126 16 1 0 -2.529903 -0.588662 -1.293937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.495678 1.316330 0.000000 4 C 3.462968 3.910734 4.332211 0.000000 5 C 2.539308 2.899521 3.613987 1.315418 0.000000 6 C 1.557748 2.557933 3.608127 2.511575 1.510283 7 H 1.086958 2.137093 3.174376 4.422816 3.449405 8 H 2.208704 1.077436 2.075815 4.366017 3.183565 9 H 2.977338 2.815149 3.491025 2.065864 1.075220 10 H 2.165295 3.461803 4.411047 2.670671 2.143448 11 H 2.171033 2.934865 4.162318 3.276324 2.131888 12 H 1.083929 2.126240 2.597260 3.457640 2.908467 13 H 3.481376 2.093719 1.073515 5.041188 4.323810 14 H 2.742636 2.090979 1.074732 4.345334 3.900327 15 H 4.357332 4.535296 4.765707 1.073538 2.089022 16 H 3.685209 4.444082 4.851146 1.075076 2.094584 6 7 8 9 10 6 C 0.000000 7 H 2.165180 0.000000 8 H 2.875636 2.570843 0.000000 9 H 2.198124 3.851192 2.800098 0.000000 10 H 1.084368 2.558918 3.898067 3.062291 0.000000 11 H 1.086138 2.391542 2.863844 2.451230 1.751061 12 H 2.164160 1.753898 3.071791 3.535969 2.385208 13 H 4.490233 4.089220 2.423278 3.966113 5.373726 14 H 3.902613 3.458910 3.043574 4.012863 4.499113 15 H 3.489544 5.365525 4.922610 2.403635 3.735806 16 H 2.777795 4.554882 5.037820 3.038713 2.511643 11 12 13 14 15 11 H 0.000000 12 H 3.036284 0.000000 13 H 4.923515 3.669475 0.000000 14 H 4.657859 2.391721 1.825144 0.000000 15 H 4.159575 4.343880 5.305764 4.783966 0.000000 16 H 3.647992 3.443883 5.678969 4.672543 1.825221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7840212 2.2283077 1.8234571 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5005552404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000143 -0.000122 0.000110 Rot= 1.000000 0.000044 -0.000235 0.000089 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=4723014. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689424533 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-08 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.06D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.19D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625593 -0.000852275 -0.001171886 2 6 0.001083496 0.001184964 -0.000388163 3 6 0.000343910 0.000151240 0.001122389 4 6 -0.001007793 0.001089674 -0.000924932 5 6 0.000020805 -0.001003725 -0.000285886 6 6 0.000263005 -0.000312700 0.001513530 7 1 -0.000185821 -0.000265065 -0.000331107 8 1 0.000220237 0.000260849 -0.000374786 9 1 0.000035775 -0.000199130 -0.000295807 10 1 0.000052923 0.000036162 0.000437654 11 1 0.000210268 -0.000305011 0.000066064 12 1 -0.000199458 -0.000195331 0.000206779 13 1 0.000072861 0.000208345 0.000049811 14 1 -0.000107824 -0.000131190 0.000441963 15 1 -0.000069730 0.000108963 -0.000254443 16 1 -0.000107062 0.000224230 0.000188820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513530 RMS 0.000554126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 23 Maximum DWI gradient std dev = 0.069601135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 16.84692 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695129 0.965113 -0.465096 2 6 0 1.526146 0.068656 0.421425 3 6 0 2.130335 -1.023362 0.002888 4 6 0 -2.201421 -0.916991 -0.338654 5 6 0 -1.369240 -0.222343 0.406621 6 6 0 -0.772547 1.113523 0.032300 7 1 0 1.146863 1.952639 -0.512818 8 1 0 1.608715 0.366686 1.453603 9 1 0 -1.045409 -0.625758 1.349157 10 1 0 -1.360254 1.582817 -0.748886 11 1 0 -0.790119 1.771404 0.896370 12 1 0 0.681897 0.557324 -1.469275 13 1 0 2.713538 -1.638882 0.661276 14 1 0 2.064167 -1.347948 -1.019523 15 1 0 -2.571514 -1.875167 -0.026553 16 1 0 -2.547925 -0.559701 -1.291621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510015 0.000000 3 C 2.496569 1.316328 0.000000 4 C 3.456632 3.929882 4.346502 0.000000 5 C 2.536052 2.910010 3.612708 1.315483 0.000000 6 C 1.556759 2.554830 3.604701 2.510434 1.510198 7 H 1.086991 2.136834 3.176437 4.413175 3.450607 8 H 2.207750 1.077512 2.075788 4.401948 3.211128 9 H 2.975206 2.820601 3.472158 2.066370 1.075167 10 H 2.164877 3.463180 4.420582 2.669250 2.143333 11 H 2.170174 2.913762 4.139816 3.277885 2.133135 12 H 1.083901 2.127510 2.600732 3.430078 2.886872 13 H 3.481879 2.093589 1.073530 5.067328 4.329031 14 H 2.744432 2.091067 1.074736 4.341031 3.884477 15 H 4.350915 4.557405 4.778475 1.073534 2.089241 16 H 3.677716 4.464013 4.876151 1.075113 2.094548 6 7 8 9 10 6 C 0.000000 7 H 2.164579 0.000000 8 H 2.871981 2.568145 0.000000 9 H 2.198559 3.862788 2.835530 0.000000 10 H 1.084384 2.545217 3.891621 3.062468 0.000000 11 H 1.086155 2.402198 2.835163 2.452870 1.751424 12 H 2.163213 1.754397 3.072223 3.510958 2.396033 13 H 4.485993 4.090475 2.422956 3.953389 5.381792 14 H 3.900272 3.462957 3.043642 3.975131 4.515450 15 H 3.488841 5.358626 4.969012 2.404702 3.734510 16 H 2.775683 4.535399 5.066764 3.039016 2.509085 11 12 13 14 15 11 H 0.000000 12 H 3.039259 0.000000 13 H 4.894991 3.672892 0.000000 14 H 4.641977 2.396458 1.825215 0.000000 15 H 4.162047 4.310816 5.334859 4.770062 0.000000 16 H 3.648457 3.422142 5.715018 4.686871 1.825213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8225909 2.2180456 1.8204667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4917620307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-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 150.chk" B after Tr= -0.000154 -0.000104 0.000115 Rot= 1.000000 0.000041 -0.000230 0.000089 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=4722972. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689835203 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=4698927. There are 51 degrees of 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 4.34D-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= 1.23D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.03D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538765 -0.000764445 -0.001003515 2 6 0.001059957 0.001112120 -0.000374900 3 6 0.000340218 0.000163110 0.001033750 4 6 -0.001023355 0.001056810 -0.000804072 5 6 -0.000014583 -0.000978889 -0.000307092 6 6 0.000253798 -0.000369860 0.001343097 7 1 -0.000176239 -0.000241833 -0.000282939 8 1 0.000206399 0.000228749 -0.000385068 9 1 0.000023886 -0.000178872 -0.000298406 10 1 0.000056310 0.000015188 0.000393036 11 1 0.000182111 -0.000282967 0.000047348 12 1 -0.000163605 -0.000168393 0.000191483 13 1 0.000064603 0.000197067 0.000031660 14 1 -0.000095351 -0.000104634 0.000445878 15 1 -0.000076460 0.000113446 -0.000233274 16 1 -0.000098924 0.000203404 0.000203015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343097 RMS 0.000516195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000347 at pt 23 Maximum DWI gradient std dev = 0.073678564 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 17.13752 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689709 0.957107 -0.473557 2 6 0 1.536057 0.079547 0.417139 3 6 0 2.133731 -1.021581 0.013375 4 6 0 -2.212068 -0.907485 -0.345988 5 6 0 -1.368727 -0.230791 0.403377 6 6 0 -0.769592 1.108144 0.044634 7 1 0 1.137110 1.945240 -0.544389 8 1 0 1.635106 0.400232 1.441109 9 1 0 -1.035583 -0.653031 1.334294 10 1 0 -1.364320 1.593398 -0.721357 11 1 0 -0.771236 1.752196 0.919252 12 1 0 0.661954 0.532363 -1.470345 13 1 0 2.727652 -1.622092 0.676050 14 1 0 2.051402 -1.368960 -1.000337 15 1 0 -2.583367 -1.869821 -0.048478 16 1 0 -2.567190 -0.530219 -1.288064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509886 0.000000 3 C 2.497500 1.316329 0.000000 4 C 3.451563 3.950321 4.362124 0.000000 5 C 2.533234 2.921347 3.611740 1.315556 0.000000 6 C 1.555922 2.552017 3.600832 2.509200 1.510101 7 H 1.087011 2.136471 3.179054 4.403908 3.451463 8 H 2.206769 1.077573 2.075717 4.438985 3.240075 9 H 2.972794 2.826867 3.453289 2.066933 1.075117 10 H 2.164557 3.464117 4.428804 2.667208 2.143061 11 H 2.169434 2.893695 4.117436 3.278831 2.134328 12 H 1.083865 2.128778 2.604284 3.405487 2.866514 13 H 3.482395 2.093444 1.073543 5.094709 4.334789 14 H 2.746323 2.091169 1.074738 4.338007 3.868220 15 H 4.345715 4.581101 4.793157 1.073529 2.089484 16 H 3.671914 4.485105 4.902432 1.075151 2.094504 6 7 8 9 10 6 C 0.000000 7 H 2.164068 0.000000 8 H 2.869469 2.564616 0.000000 9 H 2.199025 3.873120 2.872865 0.000000 10 H 1.084396 2.532245 3.885416 3.062713 0.000000 11 H 1.086168 2.412736 2.809025 2.455047 1.751731 12 H 2.162408 1.754819 3.072629 3.486085 2.406775 13 H 4.481472 4.092085 2.422554 3.941358 5.388540 14 H 3.896924 3.468103 3.043682 3.936055 4.529961 15 H 3.488084 5.351876 5.016725 2.405883 3.732657 16 H 2.773388 4.516945 5.096412 3.039353 2.505555 11 12 13 14 15 11 H 0.000000 12 H 3.041743 0.000000 13 H 4.866948 3.676384 0.000000 14 H 4.625334 2.401354 1.825284 0.000000 15 H 4.164052 4.280689 5.365933 4.757939 0.000000 16 H 3.647892 3.404361 5.751981 4.702942 1.825204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8642003 2.2068306 1.8167166 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4705592169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000166 -0.000083 0.000122 Rot= 1.000000 0.000036 -0.000227 0.000089 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=4723000. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690212612 A.U. after 10 cycles NFock= 10 Conv=0.62D-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=4698965. There are 51 degrees of 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 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 1.99D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444596 -0.000668586 -0.000838253 2 6 0.001021839 0.001028100 -0.000350297 3 6 0.000332507 0.000173032 0.000939257 4 6 -0.001028510 0.001012894 -0.000675227 5 6 -0.000044801 -0.000949782 -0.000333075 6 6 0.000239569 -0.000412876 0.001166887 7 1 -0.000163475 -0.000216548 -0.000236183 8 1 0.000188944 0.000193672 -0.000389565 9 1 0.000012282 -0.000156948 -0.000302507 10 1 0.000058067 -0.000003006 0.000347423 11 1 0.000154080 -0.000259610 0.000030736 12 1 -0.000128760 -0.000142605 0.000172974 13 1 0.000055514 0.000183011 0.000014588 14 1 -0.000081061 -0.000076180 0.000444177 15 1 -0.000081543 0.000115649 -0.000209847 16 1 -0.000090056 0.000179781 0.000218913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166887 RMS 0.000476329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000317 at pt 23 Maximum DWI gradient std dev = 0.078926826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 17.42810 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684821 0.949466 -0.481301 2 6 0 1.546444 0.090560 0.412704 3 6 0 2.137403 -1.019541 0.023891 4 6 0 -2.223881 -0.897669 -0.352699 5 6 0 -1.368344 -0.239643 0.399607 6 6 0 -0.766573 1.102018 0.056239 7 1 0 1.126940 1.938213 -0.573596 8 1 0 1.662200 0.433646 1.427668 9 1 0 -1.025495 -0.680796 1.318096 10 1 0 -1.367603 1.602275 -0.695055 11 1 0 -0.753506 1.732509 0.940600 12 1 0 0.644032 0.509063 -1.470772 13 1 0 2.742049 -1.605140 0.690219 14 1 0 2.038746 -1.389481 -0.980333 15 1 0 -2.596849 -1.863710 -0.069656 16 1 0 -2.588037 -0.500250 -1.283011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509754 0.000000 3 C 2.498439 1.316332 0.000000 4 C 3.448042 3.972126 4.379208 0.000000 5 C 2.530902 2.933461 3.611047 1.315639 0.000000 6 C 1.555239 2.549542 3.596545 2.507932 1.509995 7 H 1.087018 2.136023 3.182189 4.395341 3.452046 8 H 2.205789 1.077617 2.075610 4.477022 3.270233 9 H 2.969977 2.833654 3.434186 2.067539 1.075074 10 H 2.164324 3.464691 4.435748 2.664608 2.142650 11 H 2.168812 2.874794 4.095301 3.279094 2.135435 12 H 1.083822 2.130018 2.607835 3.384362 2.847549 13 H 3.482909 2.093295 1.073553 5.123343 4.341010 14 H 2.748239 2.091276 1.074735 4.336564 3.851574 15 H 4.341977 4.606378 4.809835 1.073524 2.089743 16 H 3.668244 4.507598 4.930257 1.075189 2.094462 6 7 8 9 10 6 C 0.000000 7 H 2.163633 0.000000 8 H 2.868185 2.560329 0.000000 9 H 2.199489 3.882098 2.911648 0.000000 10 H 1.084406 2.519991 3.879608 3.063042 0.000000 11 H 1.086179 2.423053 2.785663 2.457748 1.751983 12 H 2.161750 1.755162 3.072997 3.461339 2.417338 13 H 4.476725 4.094039 2.422097 3.929762 5.394046 14 H 3.892540 3.474244 3.043690 3.895457 4.542598 15 H 3.487306 5.345576 5.065503 2.407133 3.730311 16 H 2.771026 4.500047 5.126837 3.039719 2.501152 11 12 13 14 15 11 H 0.000000 12 H 3.043788 0.000000 13 H 4.839576 3.679866 0.000000 14 H 4.607980 2.406289 1.825346 0.000000 15 H 4.165492 4.253997 5.398897 4.747943 0.000000 16 H 3.646254 3.391200 5.790011 4.721172 1.825194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9090463 2.1946305 1.8121203 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4357199181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000179 -0.000060 0.000130 Rot= 1.000000 0.000026 -0.000224 0.000089 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=4723000. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690555793 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698965. There are 51 degrees of 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 4.38D-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= 1.24D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 1.94D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348605 -0.000569742 -0.000682326 2 6 0.000968768 0.000935395 -0.000316357 3 6 0.000321886 0.000181162 0.000842773 4 6 -0.001020782 0.000961599 -0.000542708 5 6 -0.000069217 -0.000917437 -0.000362591 6 6 0.000221791 -0.000441010 0.000991606 7 1 -0.000148054 -0.000190056 -0.000192431 8 1 0.000168325 0.000157305 -0.000386607 9 1 0.000000749 -0.000133543 -0.000308909 10 1 0.000058093 -0.000017981 0.000302294 11 1 0.000127312 -0.000235573 0.000016626 12 1 -0.000096416 -0.000118816 0.000151778 13 1 0.000046166 0.000166730 -0.000000191 14 1 -0.000065314 -0.000047426 0.000435371 15 1 -0.000084776 0.000115471 -0.000185253 16 1 -0.000079927 0.000153921 0.000236923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020782 RMS 0.000436117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000291 at pt 30 Maximum DWI gradient std dev = 0.085363441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 17.71866 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680571 0.942272 -0.488304 2 6 0 1.557232 0.101621 0.408211 3 6 0 2.141383 -1.017213 0.034410 4 6 0 -2.236967 -0.887572 -0.358634 5 6 0 -1.368026 -0.248931 0.395172 6 6 0 -0.763510 1.095165 0.066998 7 1 0 1.116559 1.931705 -0.600255 8 1 0 1.689677 0.466612 1.413472 9 1 0 -1.014880 -0.709124 1.300280 10 1 0 -1.370131 1.609478 -0.670189 11 1 0 -0.737081 1.712382 0.960395 12 1 0 0.628359 0.487578 -1.470695 13 1 0 2.756626 -1.588165 0.703754 14 1 0 2.026459 -1.409226 -0.959649 15 1 0 -2.611975 -1.856878 -0.089823 16 1 0 -2.610810 -0.469829 -1.276157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509626 0.000000 3 C 2.499357 1.316339 0.000000 4 C 3.446327 3.995310 4.397868 0.000000 5 C 2.529080 2.946216 3.610590 1.315729 0.000000 6 C 1.554705 2.547430 3.591881 2.506688 1.509879 7 H 1.087012 2.135510 3.185777 4.387806 3.452421 8 H 2.204836 1.077641 2.075472 4.515829 3.301285 9 H 2.966597 2.840573 3.414578 2.068171 1.075039 10 H 2.164168 3.464973 4.441475 2.661528 2.142121 11 H 2.168302 2.857154 4.073535 3.278606 2.136427 12 H 1.083774 2.131210 2.611318 3.367166 2.830098 13 H 3.483406 2.093148 1.073560 5.153200 4.347588 14 H 2.750114 2.091380 1.074726 4.337067 3.834626 15 H 4.339918 4.633146 4.828549 1.073519 2.090005 16 H 3.667142 4.531691 4.959895 1.075229 2.094433 6 7 8 9 10 6 C 0.000000 7 H 2.163258 0.000000 8 H 2.868135 2.555398 0.000000 9 H 2.199916 3.889607 2.951237 0.000000 10 H 1.084413 2.508456 3.874302 3.063472 0.000000 11 H 1.086192 2.433046 2.765208 2.460972 1.752183 12 H 2.161241 1.755422 3.073313 3.436660 2.427639 13 H 4.471809 4.096308 2.421608 3.918267 5.398404 14 H 3.887146 3.481220 3.043664 3.853202 4.553371 15 H 3.486542 5.340025 5.114950 2.408409 3.727549 16 H 2.768716 4.485253 5.158025 3.040112 2.495996 11 12 13 14 15 11 H 0.000000 12 H 3.045450 0.000000 13 H 4.813051 3.683267 0.000000 14 H 4.590006 2.411165 1.825396 0.000000 15 H 4.166269 4.231198 5.433585 4.740471 0.000000 16 H 3.643497 3.383295 5.829245 4.742037 1.825183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9573206 2.1814473 1.8066159 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3866449479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000192 -0.000037 0.000141 Rot= 1.000000 0.000013 -0.000222 0.000088 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=4723027. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690864953 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=4698997. There are 51 degrees of 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 4.41D-02. 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 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256290 -0.000473071 -0.000541028 2 6 0.000901159 0.000836697 -0.000275776 3 6 0.000310054 0.000187634 0.000747878 4 6 -0.000997925 0.000906983 -0.000410886 5 6 -0.000088433 -0.000882890 -0.000393833 6 6 0.000201934 -0.000454326 0.000823344 7 1 -0.000130702 -0.000163318 -0.000152975 8 1 0.000145364 0.000121718 -0.000374473 9 1 -0.000011311 -0.000108638 -0.000318322 10 1 0.000056460 -0.000029567 0.000259044 11 1 0.000102771 -0.000211519 0.000005084 12 1 -0.000067808 -0.000097611 0.000128777 13 1 0.000037213 0.000148991 -0.000011616 14 1 -0.000048674 -0.000020335 0.000417904 15 1 -0.000086117 0.000113017 -0.000160625 16 1 -0.000067693 0.000126234 0.000257505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997925 RMS 0.000396958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 37 Maximum DWI gradient std dev = 0.092960407 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 18.00920 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677047 0.935598 -0.494560 2 6 0 1.568294 0.112625 0.403770 3 6 0 2.145722 -1.014566 0.044897 4 6 0 -2.251400 -0.877228 -0.363627 5 6 0 -1.367697 -0.258666 0.389935 6 6 0 -0.760422 1.087630 0.076797 7 1 0 1.106195 1.925837 -0.624222 8 1 0 1.717075 0.498745 1.398801 9 1 0 -1.003457 -0.738062 1.280535 10 1 0 -1.371948 1.615068 -0.646949 11 1 0 -0.722078 1.691869 0.978614 12 1 0 0.615113 0.468033 -1.470266 13 1 0 2.771265 -1.571314 0.716658 14 1 0 2.014908 -1.427867 -0.938498 15 1 0 -2.628703 -1.849388 -0.108717 16 1 0 -2.635825 -0.438990 -1.267159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509504 0.000000 3 C 2.500232 1.316348 0.000000 4 C 3.446633 4.019797 4.418193 0.000000 5 C 2.527761 2.959407 3.610339 1.315829 0.000000 6 C 1.554309 2.545676 3.586909 2.505525 1.509753 7 H 1.086993 2.134957 3.189719 4.381612 3.452638 8 H 2.203931 1.077642 2.075308 4.555024 3.332762 9 H 2.962464 2.847154 3.394198 2.068816 1.075016 10 H 2.164089 3.465021 4.446080 2.658053 2.141501 11 H 2.167888 2.840821 4.052270 3.277300 2.137278 12 H 1.083723 2.132341 2.614685 3.354292 2.814245 13 H 3.483878 2.093010 1.073563 5.184201 4.354400 14 H 2.751893 2.091473 1.074707 4.339938 3.817562 15 H 4.339701 4.661215 4.849295 1.073515 2.090260 16 H 3.668994 4.557510 4.991589 1.075269 2.094427 6 7 8 9 10 6 C 0.000000 7 H 2.162932 0.000000 8 H 2.869228 2.549977 0.000000 9 H 2.200274 3.895522 2.990815 0.000000 10 H 1.084418 2.497656 3.869539 3.064018 0.000000 11 H 1.086208 2.442623 2.747648 2.464730 1.752337 12 H 2.160880 1.755604 3.073566 3.411941 2.437612 13 H 4.466791 4.098839 2.421112 3.906506 5.401729 14 H 3.880851 3.488819 3.043600 3.809260 4.562372 15 H 3.485824 5.335498 5.164507 2.409667 3.724458 16 H 2.766573 4.473085 5.189839 3.040529 2.490222 11 12 13 14 15 11 H 0.000000 12 H 3.046781 0.000000 13 H 4.787529 3.686538 0.000000 14 H 4.571560 2.415913 1.825431 0.000000 15 H 4.166295 4.212672 5.469756 4.735963 0.000000 16 H 3.639572 3.381204 5.869780 4.766048 1.825174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0091993 2.1673202 1.8001749 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3234766856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000203 -0.000013 0.000155 Rot= 1.000000 -0.000007 -0.000220 0.000086 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=4722986. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691141284 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=4698946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.88D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172434 -0.000383362 -0.000418166 2 6 0.000820574 0.000734985 -0.000231566 3 6 0.000299043 0.000192454 0.000657495 4 6 -0.000958292 0.000852930 -0.000283924 5 6 -0.000104433 -0.000847105 -0.000424619 6 6 0.000181305 -0.000453716 0.000667151 7 1 -0.000112301 -0.000137331 -0.000118699 8 1 0.000121271 0.000089196 -0.000351850 9 1 -0.000024867 -0.000082005 -0.000331192 10 1 0.000053407 -0.000037838 0.000218848 11 1 0.000081135 -0.000188082 -0.000004111 12 1 -0.000043776 -0.000079278 0.000105145 13 1 0.000029312 0.000130709 -0.000018979 14 1 -0.000031930 0.000002947 0.000390526 15 1 -0.000085716 0.000108587 -0.000137015 16 1 -0.000052299 0.000096911 0.000280956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958292 RMS 0.000359972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000288 at pt 41 Maximum DWI gradient std dev = 0.101727171 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 18.29972 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674311 0.929488 -0.500085 2 6 0 1.579458 0.123438 0.399507 3 6 0 2.150490 -1.011568 0.055297 4 6 0 -2.267202 -0.866666 -0.367513 5 6 0 -1.367282 -0.268831 0.383767 6 6 0 -0.757329 1.079484 0.085525 7 1 0 1.096087 1.920687 -0.645411 8 1 0 1.743808 0.529607 1.384028 9 1 0 -0.990973 -0.767613 1.258553 10 1 0 -1.373105 1.619144 -0.625502 11 1 0 -0.708574 1.671048 0.995237 12 1 0 0.604408 0.450507 -1.469641 13 1 0 2.785850 -1.554729 0.728963 14 1 0 2.004561 -1.445056 -0.917188 15 1 0 -2.646936 -1.841317 -0.126093 16 1 0 -2.663310 -0.407778 -1.255665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509395 0.000000 3 C 2.501050 1.316357 0.000000 4 C 3.449093 4.045419 4.440244 0.000000 5 C 2.526909 2.972776 3.610301 1.315935 0.000000 6 C 1.554037 2.544245 3.581734 2.504488 1.509618 7 H 1.086964 2.134387 3.193881 4.377017 3.452736 8 H 2.203091 1.077620 2.075123 4.594091 3.364061 9 H 2.957386 2.852901 3.372852 2.069459 1.075008 10 H 2.164086 3.464882 4.449703 2.654283 2.140819 11 H 2.167549 2.825789 4.031645 3.275118 2.137972 12 H 1.083673 2.133403 2.617912 3.346009 2.800023 13 H 3.484321 2.092885 1.073561 5.216227 4.361330 14 H 2.753543 2.091548 1.074678 4.345646 3.800700 15 H 4.341419 4.690301 4.872031 1.073511 2.090499 16 H 3.674084 4.585069 5.025520 1.075311 2.094452 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 2.871264 2.544262 0.000000 9 H 2.200534 3.899725 3.029447 0.000000 10 H 1.084423 2.487616 3.865287 3.064685 0.000000 11 H 1.086232 2.451703 2.732805 2.469039 1.752452 12 H 2.160667 1.755715 3.073746 3.387049 2.447212 13 H 4.461749 4.101551 2.420623 3.894151 5.404161 14 H 3.873858 3.496772 3.043498 3.763775 4.569796 15 H 3.485180 5.332222 5.213481 2.410871 3.721135 16 H 2.764688 4.463992 5.222007 3.040967 2.483977 11 12 13 14 15 11 H 0.000000 12 H 3.047830 0.000000 13 H 4.763144 3.689650 0.000000 14 H 4.552865 2.420493 1.825447 0.000000 15 H 4.165494 4.198669 5.507125 4.734901 0.000000 16 H 3.634428 3.385324 5.911649 4.793697 1.825167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0648288 2.1523206 1.7928053 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2470580969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000213 0.000010 0.000171 Rot= 1.000000 -0.000032 -0.000218 0.000083 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691386729 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698912. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-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= 1.26D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100548 -0.000304509 -0.000315640 2 6 0.000729892 0.000633482 -0.000186657 3 6 0.000290801 0.000195389 0.000573566 4 6 -0.000901250 0.000802456 -0.000165583 5 6 -0.000120286 -0.000810729 -0.000452633 6 6 0.000160947 -0.000440826 0.000526699 7 1 -0.000093794 -0.000113035 -0.000090012 8 1 0.000097516 0.000061882 -0.000318418 9 1 -0.000041028 -0.000053343 -0.000347346 10 1 0.000049308 -0.000043071 0.000182550 11 1 0.000062744 -0.000165801 -0.000011347 12 1 -0.000024667 -0.000063823 0.000082224 13 1 0.000022991 0.000112853 -0.000022121 14 1 -0.000016038 0.000020472 0.000352908 15 1 -0.000083876 0.000102639 -0.000115267 16 1 -0.000032711 0.000065965 0.000307076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901250 RMS 0.000325982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 11 Maximum DWI gradient std dev = 0.111915229 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 18.59022 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672393 0.923955 -0.504913 2 6 0 1.590516 0.133904 0.395567 3 6 0 2.155787 -1.008186 0.065538 4 6 0 -2.284338 -0.855919 -0.370137 5 6 0 -1.366730 -0.279373 0.376566 6 6 0 -0.754256 1.070821 0.093087 7 1 0 1.086467 1.916275 -0.663811 8 1 0 1.769207 0.558737 1.369610 9 1 0 -0.977278 -0.797709 1.234070 10 1 0 -1.373666 1.621837 -0.605977 11 1 0 -0.696600 1.650020 1.010244 12 1 0 0.596275 0.435010 -1.468961 13 1 0 2.800290 -1.538526 0.740725 14 1 0 1.995972 -1.460453 -0.896109 15 1 0 -2.666529 -1.832743 -0.141738 16 1 0 -2.693350 -0.376261 -1.241355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509303 0.000000 3 C 2.501808 1.316366 0.000000 4 C 3.453748 4.071922 4.464047 0.000000 5 C 2.526466 2.986045 3.610545 1.316045 0.000000 6 C 1.553866 2.543081 3.576503 2.503608 1.509473 7 H 1.086925 2.133822 3.198104 4.374201 3.452743 8 H 2.202322 1.077578 2.074921 4.632408 3.394506 9 H 2.951204 2.857369 3.350502 2.070090 1.075015 10 H 2.164165 3.464594 4.452527 2.650324 2.140103 11 H 2.167259 2.811998 4.011812 3.272017 2.138500 12 H 1.083628 2.134396 2.620988 3.342430 2.787418 13 H 3.484734 2.092775 1.073556 5.249135 4.368311 14 H 2.755050 2.091601 1.074640 4.354672 3.784498 15 H 4.345076 4.720046 4.896692 1.073509 2.090712 16 H 3.682544 4.614248 5.061761 1.075352 2.094510 6 7 8 9 10 6 C 0.000000 7 H 2.162394 0.000000 8 H 2.873953 2.538473 0.000000 9 H 2.200678 3.902141 3.066187 0.000000 10 H 1.084426 2.478365 3.861448 3.065469 0.000000 11 H 1.086266 2.460220 2.720339 2.473915 1.752537 12 H 2.160597 1.755763 3.073852 3.361850 2.456413 13 H 4.456784 4.104334 2.420153 3.881008 5.405868 14 H 3.866473 3.504776 3.043360 3.717138 4.575932 15 H 3.484626 5.330355 5.261094 2.411993 3.717680 16 H 2.763126 4.458284 5.254120 3.041421 2.477431 11 12 13 14 15 11 H 0.000000 12 H 3.048644 0.000000 13 H 4.740011 3.692592 0.000000 14 H 4.534222 2.424890 1.825445 0.000000 15 H 4.163812 4.189285 5.545396 4.737784 0.000000 16 H 3.628019 3.395820 5.954795 4.825392 1.825162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1243067 2.1365395 1.7845492 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1587137582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000219 0.000032 0.000190 Rot= 1.000000 -0.000064 -0.000216 0.000078 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=4722985. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691603702 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=4698944. There are 51 degrees of 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 4.55D-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= 1.26D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042524 -0.000239026 -0.000233368 2 6 0.000633118 0.000535411 -0.000143518 3 6 0.000286631 0.000195999 0.000496931 4 6 -0.000827440 0.000757150 -0.000059062 5 6 -0.000139309 -0.000773882 -0.000475633 6 6 0.000141556 -0.000417839 0.000404136 7 1 -0.000076079 -0.000091208 -0.000066850 8 1 0.000075547 0.000041283 -0.000275410 9 1 -0.000060659 -0.000022558 -0.000365645 10 1 0.000044596 -0.000045675 0.000150605 11 1 0.000047593 -0.000145057 -0.000017043 12 1 -0.000010340 -0.000051042 0.000061320 13 1 0.000018519 0.000096294 -0.000021520 14 1 -0.000001939 0.000031006 0.000306203 15 1 -0.000080971 0.000095698 -0.000095910 16 1 -0.000008298 0.000033446 0.000334764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827440 RMS 0.000295538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 13 Maximum DWI gradient std dev = 0.124321491 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 18.88069 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671285 0.918967 -0.509093 2 6 0 1.601253 0.143859 0.392095 3 6 0 2.161739 -1.004393 0.075528 4 6 0 -2.302710 -0.845017 -0.371378 5 6 0 -1.366034 -0.290199 0.368271 6 6 0 -0.751230 1.061755 0.099411 7 1 0 1.077544 1.912558 -0.679495 8 1 0 1.792596 0.585702 1.356051 9 1 0 -0.962381 -0.828193 1.206919 10 1 0 -1.373690 1.623316 -0.588466 11 1 0 -0.686140 1.628912 1.023625 12 1 0 0.590656 0.421467 -1.468342 13 1 0 2.814547 -1.522786 0.751999 14 1 0 1.989727 -1.473759 -0.875715 15 1 0 -2.687311 -1.823739 -0.155488 16 1 0 -2.725840 -0.344548 -1.223996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509230 0.000000 3 C 2.502508 1.316374 0.000000 4 C 3.460528 4.098987 4.489591 0.000000 5 C 2.526364 2.998961 3.611225 1.316157 0.000000 6 C 1.553774 2.542120 3.571404 2.502901 1.509320 7 H 1.086879 2.133278 3.202209 4.373246 3.452684 8 H 2.201628 1.077520 2.074707 4.669315 3.423427 9 H 2.943829 2.860252 3.327344 2.070697 1.075036 10 H 2.164331 3.464185 4.454772 2.646295 2.139379 11 H 2.166990 2.799354 3.992943 3.267974 2.138861 12 H 1.083590 2.135322 2.623911 3.343484 2.776374 13 H 3.485123 2.092681 1.073547 5.282771 4.375359 14 H 2.756419 2.091636 1.074596 4.367458 3.769542 15 H 4.350591 4.750060 4.923208 1.073509 2.090895 16 H 3.694322 4.644785 5.100253 1.075391 2.094599 6 7 8 9 10 6 C 0.000000 7 H 2.162169 0.000000 8 H 2.876947 2.532844 0.000000 9 H 2.200696 3.902764 3.100200 0.000000 10 H 1.084427 2.469918 3.857870 3.066346 0.000000 11 H 1.086312 2.468128 2.709784 2.479369 1.752596 12 H 2.160666 1.755759 3.073895 3.336255 2.465213 13 H 4.452020 4.107060 2.419707 3.867117 5.407044 14 H 3.859087 3.512510 3.043193 3.670022 4.581153 15 H 3.484172 5.329975 5.306574 2.413016 3.714197 16 H 2.761916 4.456090 5.285667 3.041882 2.470768 11 12 13 14 15 11 H 0.000000 12 H 3.049267 0.000000 13 H 4.718240 3.695365 0.000000 14 H 4.516008 2.429093 1.825427 0.000000 15 H 4.161224 4.184448 5.584312 4.745092 0.000000 16 H 3.620320 3.412570 5.999057 4.861378 1.825158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1876643 2.1200709 1.7754751 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0599102147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000221 0.000053 0.000210 Rot= 1.000000 -0.000100 -0.000212 0.000072 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722944. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691794820 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=4698893. There are 51 degrees of 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 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.88D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001345 -0.000187784 -0.000169621 2 6 0.000534866 0.000443547 -0.000103931 3 6 0.000286664 0.000193828 0.000427470 4 6 -0.000738818 0.000716915 0.000033104 5 6 -0.000163950 -0.000736024 -0.000491589 6 6 0.000123460 -0.000387159 0.000300181 7 1 -0.000059896 -0.000072393 -0.000048765 8 1 0.000056439 0.000027794 -0.000225814 9 1 -0.000083887 0.000009915 -0.000383803 10 1 0.000039685 -0.000046122 0.000123097 11 1 0.000035405 -0.000126053 -0.000021537 12 1 -0.000000263 -0.000040606 0.000043484 13 1 0.000015823 0.000081659 -0.000018203 14 1 0.000009677 0.000034480 0.000253290 15 1 -0.000077322 0.000088250 -0.000079133 16 1 0.000020770 -0.000000245 0.000361769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738818 RMS 0.000268917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 11 Maximum DWI gradient std dev = 0.140301540 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 19.17115 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670942 0.914449 -0.512677 2 6 0 1.611469 0.153144 0.389229 3 6 0 2.168490 -1.000167 0.085157 4 6 0 -2.322162 -0.833997 -0.371166 5 6 0 -1.365240 -0.301181 0.358876 6 6 0 -0.748284 1.052411 0.104461 7 1 0 1.069480 1.909432 -0.692615 8 1 0 1.813361 0.610137 1.343851 9 1 0 -0.946482 -0.858822 1.177076 10 1 0 -1.373231 1.623770 -0.573014 11 1 0 -0.677145 1.607865 1.035380 12 1 0 0.587416 0.409717 -1.467858 13 1 0 2.828646 -1.507543 0.762833 14 1 0 1.986389 -1.484747 -0.856478 15 1 0 -2.709102 -1.814361 -0.167235 16 1 0 -2.760473 -0.312792 -1.203492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509176 0.000000 3 C 2.503160 1.316381 0.000000 4 C 3.469259 4.126269 4.516835 0.000000 5 C 2.526539 3.011333 3.612582 1.316265 0.000000 6 C 1.553736 2.541300 3.566653 2.502368 1.509163 7 H 1.086831 2.132764 3.206012 4.374125 3.452580 8 H 2.201006 1.077454 2.074489 4.704185 3.450244 9 H 2.935271 2.861449 3.303833 2.071271 1.075069 10 H 2.164583 3.463681 4.456682 2.642315 2.138672 11 H 2.166713 2.787737 3.975222 3.262996 2.139063 12 H 1.083560 2.136185 2.626675 3.348911 2.766803 13 H 3.485493 2.092602 1.073537 5.316996 4.382599 14 H 2.757670 2.091659 1.074549 4.384360 3.756505 15 H 4.357801 4.779965 4.951517 1.073510 2.091045 16 H 3.709171 4.676295 5.140795 1.075425 2.094709 6 7 8 9 10 6 C 0.000000 7 H 2.161963 0.000000 8 H 2.879882 2.527592 0.000000 9 H 2.200590 3.901677 3.130877 0.000000 10 H 1.084427 2.462265 3.854374 3.067277 0.000000 11 H 1.086370 2.475401 2.700600 2.485390 1.752632 12 H 2.160865 1.755715 3.073894 3.310244 2.473622 13 H 4.447611 4.109587 2.419287 3.852795 5.407899 14 H 3.852143 3.519662 3.043012 3.623376 4.585878 15 H 3.483821 5.331074 5.349229 2.413930 3.710788 16 H 2.761055 4.457333 5.316081 3.042338 2.464186 11 12 13 14 15 11 H 0.000000 12 H 3.049734 0.000000 13 H 4.697938 3.697970 0.000000 14 H 4.498643 2.433085 1.825400 0.000000 15 H 4.157736 4.183919 5.623684 4.757241 0.000000 16 H 3.611333 3.435152 6.044180 4.901693 1.825151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2548531 2.1029979 1.7656686 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9519331117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000216 0.000072 0.000229 Rot= 1.000000 -0.000138 -0.000207 0.000064 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=4722930. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691962641 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698874. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.85D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032022 -0.000150040 -0.000121641 2 6 0.000439658 0.000359707 -0.000068978 3 6 0.000289556 0.000188697 0.000364438 4 6 -0.000638412 0.000680158 0.000109115 5 6 -0.000194835 -0.000696083 -0.000498791 6 6 0.000106681 -0.000351080 0.000214388 7 1 -0.000045753 -0.000056834 -0.000035062 8 1 0.000040650 0.000020518 -0.000173951 9 1 -0.000109805 0.000042934 -0.000398666 10 1 0.000034912 -0.000044891 0.000099833 11 1 0.000025744 -0.000108824 -0.000025048 12 1 0.000006317 -0.000032146 0.000029344 13 1 0.000014512 0.000069231 -0.000013472 14 1 0.000018545 0.000032127 0.000198403 15 1 -0.000073103 0.000080664 -0.000064831 16 1 0.000053309 -0.000034137 0.000384917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696083 RMS 0.000246059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 13 Maximum DWI gradient std dev = 0.161354638 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 19.46161 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671290 0.910289 -0.515724 2 6 0 1.620998 0.161625 0.387082 3 6 0 2.176190 -0.995495 0.094315 4 6 0 -2.342494 -0.822893 -0.369489 5 6 0 -1.364451 -0.312168 0.348432 6 6 0 -0.745453 1.042913 0.108238 7 1 0 1.062386 1.906743 -0.703393 8 1 0 1.831016 0.631777 1.333451 9 1 0 -0.929957 -0.889287 1.144678 10 1 0 -1.372336 1.623400 -0.559620 11 1 0 -0.669534 1.587033 1.045533 12 1 0 0.586345 0.399518 -1.467540 13 1 0 2.842677 -1.492786 0.773251 14 1 0 1.986439 -1.493276 -0.838837 15 1 0 -2.731727 -1.804652 -0.176940 16 1 0 -2.796765 -0.281182 -1.179908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509140 0.000000 3 C 2.503774 1.316388 0.000000 4 C 3.479683 4.153426 4.545702 0.000000 5 C 2.526937 3.023059 3.614920 1.316365 0.000000 6 C 1.553730 2.540574 3.562485 2.501998 1.509005 7 H 1.086783 2.132281 3.209343 4.376713 3.452455 8 H 2.200450 1.077387 2.074275 4.736481 3.474522 9 H 2.925645 2.861073 3.280654 2.071804 1.075109 10 H 2.164915 3.463103 4.458506 2.638504 2.138000 11 H 2.166405 2.777028 3.958839 3.257119 2.139117 12 H 1.083540 2.136990 2.629269 3.358288 2.758597 13 H 3.485850 2.092534 1.073526 5.351692 4.390246 14 H 2.758831 2.091679 1.074506 4.405605 3.746076 15 H 4.366486 4.809426 4.981561 1.073512 2.091163 16 H 3.726681 4.708309 5.183065 1.075449 2.094828 6 7 8 9 10 6 C 0.000000 7 H 2.161766 0.000000 8 H 2.882425 2.522908 0.000000 9 H 2.200374 3.899049 3.157885 0.000000 10 H 1.084426 2.455367 3.850778 3.068212 0.000000 11 H 1.086440 2.482036 2.692241 2.491948 1.752646 12 H 2.161185 1.755638 3.073874 3.283881 2.481660 13 H 4.443725 4.111777 2.418894 3.838611 5.408650 14 H 3.846094 3.525954 3.042834 3.578337 4.590534 15 H 3.483566 5.333564 5.388514 2.414734 3.707550 16 H 2.760512 4.461741 5.344794 3.042772 2.457883 11 12 13 14 15 11 H 0.000000 12 H 3.050075 0.000000 13 H 4.679214 3.700405 0.000000 14 H 4.482560 2.436842 1.825369 0.000000 15 H 4.153384 4.187316 5.663400 4.774531 0.000000 16 H 3.601101 3.462877 6.089838 4.946164 1.825139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3257452 2.0853878 1.7552249 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8357171843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000205 0.000089 0.000246 Rot= 1.000000 -0.000177 -0.000200 0.000055 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=4722915. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692109460 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.82D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051233 -0.000123753 -0.000086298 2 6 0.000351322 0.000284471 -0.000039204 3 6 0.000292582 0.000180895 0.000306887 4 6 -0.000529881 0.000644385 0.000167942 5 6 -0.000230492 -0.000652834 -0.000495924 6 6 0.000091057 -0.000311545 0.000145508 7 1 -0.000033882 -0.000044453 -0.000024941 8 1 0.000028029 0.000017531 -0.000124543 9 1 -0.000136581 0.000074797 -0.000406983 10 1 0.000030505 -0.000042438 0.000080444 11 1 0.000018130 -0.000093273 -0.000027687 12 1 0.000010197 -0.000025305 0.000019022 13 1 0.000013996 0.000058944 -0.000008575 14 1 0.000024813 0.000026179 0.000146219 15 1 -0.000068316 0.000073163 -0.000052723 16 1 0.000087287 -0.000066764 0.000400857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652834 RMS 0.000226481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000496 at pt 17 Maximum DWI gradient std dev = 0.188085718 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 19.75206 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672233 0.906353 -0.518286 2 6 0 1.629723 0.169194 0.385735 3 6 0 2.184974 -0.990374 0.102897 4 6 0 -2.363479 -0.811739 -0.366402 5 6 0 -1.363802 -0.323001 0.337043 6 6 0 -0.742773 1.033379 0.110780 7 1 0 1.056314 1.904310 -0.712102 8 1 0 1.845226 0.650469 1.325187 9 1 0 -0.913293 -0.919255 1.110009 10 1 0 -1.371042 1.622404 -0.548237 11 1 0 -0.663208 1.566564 1.054130 12 1 0 0.587186 0.390578 -1.467379 13 1 0 2.856772 -1.478465 0.783259 14 1 0 1.990238 -1.499295 -0.823152 15 1 0 -2.755016 -1.794638 -0.184631 16 1 0 -2.834119 -0.249918 -1.153467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509120 0.000000 3 C 2.504362 1.316397 0.000000 4 C 3.491483 4.180143 4.576088 0.000000 5 C 2.527516 3.034109 3.618567 1.316454 0.000000 6 C 1.553739 2.539912 3.559122 2.501769 1.508854 7 H 1.086739 2.131823 3.212054 4.380800 3.452330 8 H 2.199950 1.077328 2.074075 4.765786 3.495989 9 H 2.915147 2.859409 3.258618 2.072290 1.075153 10 H 2.165318 3.462472 4.460476 2.634966 2.137376 11 H 2.166051 2.767115 3.943973 3.250408 2.139042 12 H 1.083529 2.137739 2.631677 3.371073 2.751634 13 H 3.486199 2.092476 1.073516 5.386767 4.398574 14 H 2.759932 2.091707 1.074472 4.431275 3.738891 15 H 4.376382 4.838170 5.013285 1.073514 2.091252 16 H 3.746321 4.740325 5.226665 1.075461 2.094945 6 7 8 9 10 6 C 0.000000 7 H 2.161567 0.000000 8 H 2.884293 2.518937 0.000000 9 H 2.200072 3.895120 3.181158 0.000000 10 H 1.084424 2.449159 3.846915 3.069096 0.000000 11 H 1.086520 2.488052 2.684203 2.498992 1.752634 12 H 2.161613 1.755537 3.073863 3.257303 2.489353 13 H 4.440531 4.113504 2.418527 3.825294 5.409500 14 H 3.841356 3.531158 3.042675 3.536106 4.595519 15 H 3.483399 5.337292 5.424051 2.415436 3.704561 16 H 2.760235 4.468890 5.371284 3.043174 2.452038 11 12 13 14 15 11 H 0.000000 12 H 3.050317 0.000000 13 H 4.662171 3.702663 0.000000 14 H 4.468160 2.440329 1.825341 0.000000 15 H 4.148236 4.194154 5.703415 4.797122 0.000000 16 H 3.589700 3.494868 6.135672 4.994444 1.825119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4001444 2.0672952 1.7442448 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7118621104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000189 0.000106 0.000261 Rot= 1.000000 -0.000215 -0.000191 0.000045 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692237160 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=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-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 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.84D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061017 -0.000106085 -0.000060602 2 6 0.000272677 0.000217315 -0.000014834 3 6 0.000292120 0.000171146 0.000253991 4 6 -0.000416974 0.000606959 0.000209328 5 6 -0.000267838 -0.000605394 -0.000482140 6 6 0.000076388 -0.000270068 0.000091832 7 1 -0.000024265 -0.000034886 -0.000017616 8 1 0.000018050 0.000016466 -0.000081659 9 1 -0.000161950 0.000103689 -0.000406344 10 1 0.000026577 -0.000039175 0.000064469 11 1 0.000012122 -0.000079213 -0.000029501 12 1 0.000012085 -0.000019759 0.000012176 13 1 0.000013661 0.000050463 -0.000004431 14 1 0.000028856 0.000019221 0.000100799 15 1 -0.000062849 0.000065847 -0.000042485 16 1 0.000120323 -0.000096524 0.000407017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606959 RMS 0.000209319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000520 at pt 19 Maximum DWI gradient std dev = 0.220050720 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 20.04252 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673665 0.902499 -0.520417 2 6 0 1.637566 0.175779 0.385229 3 6 0 2.194951 -0.984806 0.110821 4 6 0 -2.384883 -0.800566 -0.362007 5 6 0 -1.363438 -0.333530 0.324854 6 6 0 -0.740278 1.023913 0.112157 7 1 0 1.051268 1.901942 -0.719035 8 1 0 1.855812 0.666155 1.319271 9 1 0 -0.897011 -0.948411 1.073465 10 1 0 -1.369385 1.620962 -0.538786 11 1 0 -0.658062 1.546601 1.061239 12 1 0 0.589653 0.382586 -1.467339 13 1 0 2.871077 -1.464508 0.792844 14 1 0 1.998008 -1.502822 -0.809677 15 1 0 -2.778813 -1.784337 -0.190391 16 1 0 -2.871903 -0.219189 -1.124520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509113 0.000000 3 C 2.504934 1.316410 0.000000 4 C 3.504318 4.206152 4.607862 0.000000 5 C 2.528249 3.044515 3.623825 1.316529 0.000000 6 C 1.553745 2.539300 3.556758 2.501656 1.508716 7 H 1.086701 2.131381 3.214030 4.386133 3.452224 8 H 2.199496 1.077282 2.073895 4.791812 3.514514 9 H 2.904023 2.856844 3.238555 2.072728 1.075198 10 H 2.165774 3.461808 4.462792 2.631784 2.136808 11 H 2.165640 2.757907 3.930776 3.242951 2.138858 12 H 1.083526 2.138433 2.633881 3.386661 2.745787 13 H 3.486546 2.092425 1.073507 5.422142 4.407862 14 H 2.761001 2.091750 1.074450 4.461312 3.735468 15 H 4.387210 4.865984 5.046613 1.073517 2.091316 16 H 3.767516 4.771860 5.271171 1.075459 2.095047 6 7 8 9 10 6 C 0.000000 7 H 2.161354 0.000000 8 H 2.885273 2.515781 0.000000 9 H 2.199714 3.890163 3.200825 0.000000 10 H 1.084421 2.443564 3.842646 3.069881 0.000000 11 H 1.086609 2.493482 2.676066 2.506458 1.752595 12 H 2.162134 1.755417 3.073884 3.230698 2.496721 13 H 4.438182 4.114666 2.418184 3.813607 5.410627 14 H 3.838278 3.535103 3.042548 3.497818 4.601168 15 H 3.483307 5.342063 5.455615 2.416047 3.701882 16 H 2.760163 4.478268 5.395112 3.043534 2.446794 11 12 13 14 15 11 H 0.000000 12 H 3.050480 0.000000 13 H 4.646896 3.704737 0.000000 14 H 4.455784 2.443511 1.825319 0.000000 15 H 4.142380 4.203893 5.743718 4.825016 0.000000 16 H 3.577240 3.530160 6.181337 5.046074 1.825089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4778082 2.0487707 1.7328317 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5807600867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000167 0.000120 0.000271 Rot= 1.000000 -0.000249 -0.000180 0.000035 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692347148 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.90D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063406 -0.000093931 -0.000041998 2 6 0.000205478 0.000157075 0.000004054 3 6 0.000284339 0.000160348 0.000205222 4 6 -0.000303012 0.000565736 0.000233746 5 6 -0.000303109 -0.000553578 -0.000457129 6 6 0.000062542 -0.000227764 0.000051496 7 1 -0.000016701 -0.000027581 -0.000012385 8 1 0.000010123 0.000015160 -0.000048018 9 1 -0.000183839 0.000128154 -0.000395771 10 1 0.000023139 -0.000035446 0.000051411 11 1 0.000007363 -0.000066414 -0.000030504 12 1 0.000012539 -0.000015216 0.000008153 13 1 0.000013009 0.000043313 -0.000001533 14 1 0.000031043 0.000013523 0.000064856 15 1 -0.000056571 0.000058724 -0.000033836 16 1 0.000150251 -0.000122103 0.000402236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565736 RMS 0.000193535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000533 at pt 19 Maximum DWI gradient std dev = 0.256543178 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 20.33298 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675477 0.898599 -0.522161 2 6 0 1.644491 0.181332 0.385568 3 6 0 2.206190 -0.978796 0.118026 4 6 0 -2.406485 -0.789403 -0.356444 5 6 0 -1.363494 -0.343627 0.312035 6 6 0 -0.737997 1.014603 0.112457 7 1 0 1.047219 1.899465 -0.724478 8 1 0 1.862720 0.678843 1.315798 9 1 0 -0.881596 -0.976481 1.035512 10 1 0 -1.367396 1.619222 -0.531167 11 1 0 -0.653993 1.527275 1.066938 12 1 0 0.593464 0.375247 -1.467369 13 1 0 2.885730 -1.450833 0.801989 14 1 0 2.009840 -1.503916 -0.798554 15 1 0 -2.802965 -1.773765 -0.194343 16 1 0 -2.909515 -0.189160 -1.093499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509116 0.000000 3 C 2.505501 1.316428 0.000000 4 C 3.517854 4.231230 4.640879 0.000000 5 C 2.529113 3.054335 3.630940 1.316590 0.000000 6 C 1.553739 2.538735 3.555546 2.501631 1.508598 7 H 1.086673 2.130943 3.215185 4.392440 3.452153 8 H 2.199076 1.077251 2.073740 4.814380 3.530077 9 H 2.892532 2.853782 3.221212 2.073120 1.075244 10 H 2.166267 3.461126 4.465610 2.629013 2.136301 11 H 2.165170 2.749338 3.919372 3.234848 2.138585 12 H 1.083532 2.139073 2.635868 3.404446 2.740938 13 H 3.486893 2.092378 1.073498 5.457747 4.418356 14 H 2.762063 2.091813 1.074441 4.495544 3.736183 15 H 4.398699 4.892705 5.081455 1.073518 2.091361 16 H 3.789698 4.802486 5.316178 1.075444 2.095129 6 7 8 9 10 6 C 0.000000 7 H 2.161119 0.000000 8 H 2.885220 2.513501 0.000000 9 H 2.199333 3.884450 3.217130 0.000000 10 H 1.084417 2.438498 3.837870 3.070531 0.000000 11 H 1.086703 2.498363 2.667511 2.514276 1.752523 12 H 2.162732 1.755284 3.073955 3.204275 2.503781 13 H 4.436804 4.115182 2.417864 3.804246 5.412174 14 H 3.837119 3.537672 3.042460 3.464446 4.607734 15 H 3.483277 5.347670 5.483104 2.416581 3.699550 16 H 2.760229 4.489350 5.415936 3.043849 2.442252 11 12 13 14 15 11 H 0.000000 12 H 3.050579 0.000000 13 H 4.633462 3.706621 0.000000 14 H 4.445693 2.446362 1.825305 0.000000 15 H 4.135913 4.215990 5.784308 4.858084 0.000000 16 H 3.563848 3.567799 6.226520 5.100552 1.825050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5584718 2.0298674 1.7210879 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4427336002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000142 0.000134 0.000277 Rot= 1.000000 -0.000278 -0.000167 0.000025 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692440349 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.94D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060190 -0.000084373 -0.000028472 2 6 0.000150552 0.000102489 0.000017386 3 6 0.000265843 0.000149230 0.000160363 4 6 -0.000190582 0.000519379 0.000242254 5 6 -0.000332802 -0.000497931 -0.000421178 6 6 0.000049540 -0.000185436 0.000022676 7 1 -0.000010896 -0.000021921 -0.000008668 8 1 0.000003822 0.000012093 -0.000024811 9 1 -0.000200742 0.000147336 -0.000375689 10 1 0.000020131 -0.000031511 0.000040784 11 1 0.000003606 -0.000054637 -0.000030680 12 1 0.000011959 -0.000011413 0.000006195 13 1 0.000011693 0.000037018 -0.000000003 14 1 0.000031562 0.000010630 0.000039591 15 1 -0.000049390 0.000051761 -0.000026573 16 1 0.000175515 -0.000142713 0.000386826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519379 RMS 0.000178221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000519 at pt 23 Maximum DWI gradient std dev = 0.297879076 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 20.62345 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677571 0.894539 -0.523558 2 6 0 1.650483 0.185823 0.386731 3 6 0 2.218725 -0.972350 0.124476 4 6 0 -2.428082 -0.778276 -0.349871 5 6 0 -1.364080 -0.353185 0.298767 6 6 0 -0.735955 1.005522 0.111774 7 1 0 1.044118 1.896729 -0.728681 8 1 0 1.865987 0.688565 1.314766 9 1 0 -0.867454 -1.003243 0.996645 10 1 0 -1.365106 1.617299 -0.525286 11 1 0 -0.650915 1.508713 1.071307 12 1 0 0.598353 0.368306 -1.467417 13 1 0 2.900845 -1.437361 0.810668 14 1 0 2.025725 -1.502645 -0.789838 15 1 0 -2.827331 -1.762938 -0.196627 16 1 0 -2.946428 -0.159968 -1.060882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509126 0.000000 3 C 2.506068 1.316450 0.000000 4 C 3.531792 4.255204 4.674985 0.000000 5 C 2.530093 3.063635 3.640087 1.316637 0.000000 6 C 1.553711 2.538226 3.555597 2.501668 1.508506 7 H 1.086654 2.130498 3.215461 4.399468 3.452127 8 H 2.198680 1.077237 2.073609 4.833391 3.542715 9 H 2.880919 2.850593 3.207200 2.073470 1.075289 10 H 2.166775 3.460445 4.469040 2.626684 2.135854 11 H 2.164642 2.741370 3.909858 3.226203 2.138243 12 H 1.083544 2.139660 2.637629 3.423868 2.736988 13 H 3.487243 2.092333 1.073491 5.493515 4.430245 14 H 2.763135 2.091900 1.074444 4.533727 3.741270 15 H 4.410601 4.918211 5.117697 1.073519 2.091392 16 H 3.812357 4.831847 5.361328 1.075418 2.095186 6 7 8 9 10 6 C 0.000000 7 H 2.160850 0.000000 8 H 2.884051 2.512132 0.000000 9 H 2.198960 3.878233 3.230343 0.000000 10 H 1.084412 2.433888 3.832532 3.071022 0.000000 11 H 1.086801 2.502728 2.658328 2.522377 1.752418 12 H 2.163393 1.755139 3.074086 3.178261 2.510532 13 H 4.436490 4.114996 2.417563 3.797779 5.414247 14 H 3.838057 3.538790 3.042413 3.436773 4.615385 15 H 3.483293 5.353911 5.506488 2.417055 3.697583 16 H 2.760377 4.501646 5.433512 3.044120 2.438467 11 12 13 14 15 11 H 0.000000 12 H 3.050626 0.000000 13 H 4.621935 3.708312 0.000000 14 H 4.438078 2.448870 1.825299 0.000000 15 H 4.128939 4.229944 5.825174 4.896102 0.000000 16 H 3.549663 3.606913 6.270968 5.157379 1.825002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6418741 2.0106414 1.7091108 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2981139854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000113 0.000147 0.000278 Rot= 1.000000 -0.000303 -0.000153 0.000016 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692517250 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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-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= 1.46D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.37D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052896 -0.000074943 -0.000018619 2 6 0.000108091 0.000052618 0.000025119 3 6 0.000233989 0.000138220 0.000119464 4 6 -0.000081457 0.000467329 0.000236346 5 6 -0.000354149 -0.000439571 -0.000375077 6 6 0.000037504 -0.000143630 0.000003788 7 1 -0.000006556 -0.000017352 -0.000006023 8 1 -0.000001029 0.000006458 -0.000012057 9 1 -0.000211831 0.000160946 -0.000347484 10 1 0.000017441 -0.000027527 0.000032153 11 1 0.000000681 -0.000043681 -0.000030017 12 1 0.000010617 -0.000008102 0.000005601 13 1 0.000009542 0.000031151 0.000000296 14 1 0.000030375 0.000011262 0.000024974 15 1 -0.000041296 0.000044867 -0.000020549 16 1 0.000195184 -0.000158046 0.000362085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467329 RMS 0.000162820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 25 Maximum DWI gradient std dev = 0.346680580 at pt 177 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 20.91392 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679860 0.890227 -0.524637 2 6 0 1.655542 0.189224 0.388684 3 6 0 2.232568 -0.965467 0.130145 4 6 0 -2.449500 -0.767211 -0.342452 5 6 0 -1.365281 -0.362118 0.285237 6 6 0 -0.734175 0.996731 0.110195 7 1 0 1.041918 1.893612 -0.731848 8 1 0 1.865689 0.695342 1.316115 9 1 0 -0.854908 -1.028517 0.957380 10 1 0 -1.362541 1.615273 -0.521072 11 1 0 -0.648760 1.491045 1.074409 12 1 0 0.604091 0.361556 -1.467436 13 1 0 2.916514 -1.424025 0.818848 14 1 0 2.045600 -1.499056 -0.783523 15 1 0 -2.851781 -1.751875 -0.197376 16 1 0 -2.982204 -0.131732 -1.027170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509144 0.000000 3 C 2.506640 1.316478 0.000000 4 C 3.545869 4.277932 4.710034 0.000000 5 C 2.531179 3.072467 3.651384 1.316672 0.000000 6 C 1.553657 2.537789 3.556992 2.501743 1.508445 7 H 1.086648 2.130038 3.214811 4.406995 3.452157 8 H 2.198304 1.077241 2.073503 4.848790 3.552478 9 H 2.869401 2.847572 3.196999 2.073781 1.075335 10 H 2.167281 3.459783 4.473155 2.624807 2.135466 11 H 2.164061 2.734002 3.902325 3.217123 2.137851 12 H 1.083561 2.140193 2.639165 3.444434 2.733861 13 H 3.487598 2.092287 1.073485 5.529388 4.443665 14 H 2.764226 2.092010 1.074460 4.575595 3.750865 15 H 4.422702 4.942398 5.155222 1.073518 2.091417 16 H 3.835056 4.859665 5.406325 1.075382 2.095216 6 7 8 9 10 6 C 0.000000 7 H 2.160542 0.000000 8 H 2.881731 2.511693 0.000000 9 H 2.198620 3.871728 3.240684 0.000000 10 H 1.084406 2.429676 3.826617 3.071341 0.000000 11 H 1.086900 2.506595 2.648400 2.530689 1.752277 12 H 2.164099 1.754986 3.074280 3.152890 2.516953 13 H 4.437317 4.114059 2.417277 3.794634 5.416921 14 H 3.841203 3.538395 3.042406 3.415420 4.624214 15 H 3.483345 5.360609 5.525763 2.417480 3.695984 16 H 2.760555 4.514731 5.447670 3.044347 2.435461 11 12 13 14 15 11 H 0.000000 12 H 3.050632 0.000000 13 H 4.612389 3.709811 0.000000 14 H 4.433080 2.451033 1.825298 0.000000 15 H 4.121562 4.245315 5.866296 4.938808 0.000000 16 H 3.534827 3.646736 6.314482 5.216105 1.824948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7277812 1.9911479 1.6969876 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1472391831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000082 0.000159 0.000275 Rot= 1.000000 -0.000322 -0.000138 0.000006 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=4722857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692577976 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-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= 1.51D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.00D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.42D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042693 -0.000063734 -0.000011529 2 6 0.000077997 0.000006897 0.000027182 3 6 0.000186872 0.000127453 0.000082754 4 6 0.000023113 0.000409549 0.000217714 5 6 -0.000365124 -0.000379780 -0.000320078 6 6 0.000026646 -0.000102786 -0.000006468 7 1 -0.000003433 -0.000013420 -0.000004130 8 1 -0.000004372 -0.000001953 -0.000009106 9 1 -0.000216676 0.000168944 -0.000312816 10 1 0.000014949 -0.000023562 0.000025160 11 1 -0.000001497 -0.000033392 -0.000028468 12 1 0.000008692 -0.000005065 0.000005819 13 1 0.000006485 0.000025399 -0.000000378 14 1 0.000027254 0.000015534 0.000020335 15 1 -0.000032320 0.000037927 -0.000015655 16 1 0.000208720 -0.000168010 0.000329664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409549 RMS 0.000147217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 25 Maximum DWI gradient std dev = 0.409588464 at pt 349 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 21.20439 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682268 0.885583 -0.525415 2 6 0 1.659665 0.191492 0.391385 3 6 0 2.247734 -0.958137 0.135009 4 6 0 -2.470589 -0.756235 -0.334356 5 6 0 -1.367169 -0.370344 0.271645 6 6 0 -0.732682 0.988292 0.107791 7 1 0 1.040583 1.890006 -0.734131 8 1 0 1.861891 0.699135 1.319766 9 1 0 -0.844223 -1.052135 0.918274 10 1 0 -1.359724 1.613190 -0.518501 11 1 0 -0.647492 1.474433 1.076281 12 1 0 0.610477 0.354829 -1.467380 13 1 0 2.932824 -1.410765 0.826482 14 1 0 2.069414 -1.493140 -0.779590 15 1 0 -2.876195 -1.740600 -0.196706 16 1 0 -3.016476 -0.104567 -0.992905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509169 0.000000 3 C 2.507219 1.316511 0.000000 4 C 3.559857 4.299289 4.745908 0.000000 5 C 2.532361 3.080864 3.664928 1.316695 0.000000 6 C 1.553571 2.537447 3.559804 2.501838 1.508415 7 H 1.086654 2.129553 3.213181 4.414833 3.452252 8 H 2.197946 1.077260 2.073421 4.860515 3.559378 9 H 2.858175 2.844938 3.191009 2.074055 1.075379 10 H 2.167761 3.459165 4.478007 2.623377 2.135133 11 H 2.163432 2.727268 3.896887 3.207720 2.137424 12 H 1.083582 2.140673 2.640480 3.465715 2.731514 13 H 3.487957 2.092241 1.073478 5.565324 4.458729 14 H 2.765340 2.092143 1.074485 4.620919 3.765086 15 H 4.434810 4.965164 5.193932 1.073516 2.091437 16 H 3.857414 4.885714 5.450933 1.075337 2.095217 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 2.878246 2.512212 0.000000 9 H 2.198333 3.865117 3.248261 0.000000 10 H 1.084399 2.425819 3.820147 3.071485 0.000000 11 H 1.086998 2.509958 2.637683 2.539138 1.752101 12 H 2.164836 1.754826 3.074535 3.128425 2.523001 13 H 4.439361 4.112320 2.417004 3.795145 5.420263 14 H 3.846647 3.536415 3.042439 3.400957 4.634268 15 H 3.483420 5.367613 5.540889 2.417865 3.694745 16 H 2.760722 4.528246 5.458282 3.044531 2.433223 11 12 13 14 15 11 H 0.000000 12 H 3.050608 0.000000 13 H 4.604936 3.711121 0.000000 14 H 4.430838 2.452863 1.825303 0.000000 15 H 4.113885 4.261727 5.907656 4.985984 0.000000 16 H 3.519497 3.686592 6.356924 5.276353 1.824887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8160104 1.9714312 1.6847925 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9903973543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat irc 150.chk" B after Tr= -0.000049 0.000171 0.000266 Rot= 1.000000 -0.000337 -0.000121 -0.000004 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692622364 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030483 -0.000049285 -0.000006718 2 6 0.000060376 -0.000034974 0.000023498 3 6 0.000122906 0.000117047 0.000050625 4 6 0.000121842 0.000346073 0.000188103 5 6 -0.000363952 -0.000319692 -0.000257799 6 6 0.000017233 -0.000063347 -0.000009094 7 1 -0.000001351 -0.000009782 -0.000002772 8 1 -0.000005975 -0.000013084 -0.000015280 9 1 -0.000214797 0.000171105 -0.000273050 10 1 0.000012544 -0.000019608 0.000019550 11 1 -0.000002953 -0.000023693 -0.000025939 12 1 0.000006310 -0.000002119 0.000006458 13 1 0.000002511 0.000019540 -0.000001729 14 1 0.000021836 0.000023325 0.000024999 15 1 -0.000022514 0.000030804 -0.000011785 16 1 0.000215500 -0.000172309 0.000290934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363952 RMS 0.000131726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 21 Maximum DWI gradient std dev = 0.502399404 at pt 342 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 21.49483 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001238 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 14.23131 51 -0.08266 14.52194 52 -0.08316 14.81257 53 -0.08367 15.10320 54 -0.08419 15.39383 55 -0.08471 15.68446 56 -0.08522 15.97508 57 -0.08571 16.26570 58 -0.08618 16.55632 59 -0.08662 16.84692 60 -0.08703 17.13752 61 -0.08741 17.42810 62 -0.08775 17.71866 63 -0.08806 18.00920 64 -0.08834 18.29972 65 -0.08859 18.59022 66 -0.08880 18.88069 67 -0.08899 19.17115 68 -0.08916 19.46161 69 -0.08931 19.75206 70 -0.08944 20.04252 71 -0.08955 20.33298 72 -0.08964 20.62345 73 -0.08972 20.91392 74 -0.08978 21.20439 75 -0.08982 21.49483 -------------------------------------------------------------------------- Total number of points: 74 Total number of gradient calculations: 75 Total number of Hessian calculations: 75 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682268 0.885583 -0.525415 2 6 0 1.659665 0.191492 0.391385 3 6 0 2.247734 -0.958137 0.135009 4 6 0 -2.470589 -0.756235 -0.334356 5 6 0 -1.367169 -0.370344 0.271645 6 6 0 -0.732682 0.988292 0.107791 7 1 0 1.040583 1.890006 -0.734131 8 1 0 1.861891 0.699135 1.319766 9 1 0 -0.844223 -1.052135 0.918274 10 1 0 -1.359724 1.613190 -0.518501 11 1 0 -0.647492 1.474433 1.076281 12 1 0 0.610477 0.354829 -1.467380 13 1 0 2.932824 -1.410765 0.826482 14 1 0 2.069414 -1.493140 -0.779590 15 1 0 -2.876195 -1.740600 -0.196706 16 1 0 -3.016476 -0.104567 -0.992905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509169 0.000000 3 C 2.507219 1.316511 0.000000 4 C 3.559857 4.299289 4.745908 0.000000 5 C 2.532361 3.080864 3.664928 1.316695 0.000000 6 C 1.553571 2.537447 3.559804 2.501838 1.508415 7 H 1.086654 2.129553 3.213181 4.414833 3.452252 8 H 2.197946 1.077260 2.073421 4.860515 3.559378 9 H 2.858175 2.844938 3.191009 2.074055 1.075379 10 H 2.167761 3.459165 4.478007 2.623377 2.135133 11 H 2.163432 2.727268 3.896887 3.207720 2.137424 12 H 1.083582 2.140673 2.640480 3.465715 2.731514 13 H 3.487957 2.092241 1.073478 5.565324 4.458729 14 H 2.765340 2.092143 1.074485 4.620919 3.765086 15 H 4.434810 4.965164 5.193932 1.073516 2.091437 16 H 3.857414 4.885714 5.450933 1.075337 2.095217 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 2.878246 2.512212 0.000000 9 H 2.198333 3.865117 3.248261 0.000000 10 H 1.084399 2.425819 3.820147 3.071485 0.000000 11 H 1.086998 2.509958 2.637683 2.539138 1.752101 12 H 2.164836 1.754826 3.074535 3.128425 2.523001 13 H 4.439361 4.112320 2.417004 3.795145 5.420263 14 H 3.846647 3.536415 3.042439 3.400957 4.634268 15 H 3.483420 5.367613 5.540889 2.417865 3.694745 16 H 2.760722 4.528246 5.458282 3.044531 2.433223 11 12 13 14 15 11 H 0.000000 12 H 3.050608 0.000000 13 H 4.604936 3.711121 0.000000 14 H 4.430838 2.452863 1.825303 0.000000 15 H 4.113885 4.261727 5.907656 4.985984 0.000000 16 H 3.519497 3.686592 6.356924 5.276353 1.824887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8160104 1.9714312 1.6847925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17324 -11.16847 -11.16826 -11.16783 -11.15853 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04958 -0.97672 -0.86566 Alpha occ. eigenvalues -- -0.76643 -0.74692 -0.65340 -0.63732 -0.59996 Alpha occ. eigenvalues -- -0.59642 -0.54872 -0.52212 -0.50763 -0.47380 Alpha occ. eigenvalues -- -0.46447 -0.36957 -0.35243 Alpha virt. eigenvalues -- 0.18478 0.19566 0.29145 0.30097 0.30561 Alpha virt. eigenvalues -- 0.31019 0.33355 0.36029 0.36352 0.37445 Alpha virt. eigenvalues -- 0.38098 0.38879 0.43624 0.50437 0.52539 Alpha virt. eigenvalues -- 0.59891 0.60606 0.86517 0.87529 0.94227 Alpha virt. eigenvalues -- 0.94854 0.96903 1.01329 1.02889 1.04107 Alpha virt. eigenvalues -- 1.08997 1.10123 1.11535 1.11939 1.14153 Alpha virt. eigenvalues -- 1.17341 1.19458 1.29454 1.31545 1.34777 Alpha virt. eigenvalues -- 1.34901 1.38390 1.39941 1.40429 1.43543 Alpha virt. eigenvalues -- 1.44716 1.53253 1.59806 1.63997 1.65567 Alpha virt. eigenvalues -- 1.74150 1.76937 2.00790 2.08806 2.33310 Alpha virt. eigenvalues -- 2.48585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455437 0.270526 -0.079314 0.000429 -0.091782 0.248766 2 C 0.270526 5.289657 0.541820 0.000189 -0.000678 -0.091324 3 C -0.079314 0.541820 5.195482 0.000061 0.000188 0.000500 4 C 0.000429 0.000189 0.000061 5.196432 0.543886 -0.080767 5 C -0.091782 -0.000678 0.000188 0.543886 5.290594 0.266530 6 C 0.248766 -0.091324 0.000500 -0.080767 0.266530 5.462459 7 H 0.386583 -0.048420 0.001170 -0.000026 0.004130 -0.044781 8 H -0.040481 0.397847 -0.041086 0.000001 0.000151 0.000122 9 H -0.001423 0.004100 0.001586 -0.039176 0.395331 -0.039368 10 H -0.037715 0.003547 -0.000049 0.001867 -0.050345 0.393770 11 H -0.048388 -0.001309 0.000176 0.000961 -0.047910 0.383980 12 H 0.388827 -0.048927 0.001801 0.001028 -0.000298 -0.041684 13 H 0.002584 -0.051580 0.395948 0.000000 0.000004 -0.000072 14 H -0.001815 -0.054322 0.399425 0.000006 0.000087 0.000002 15 H -0.000070 0.000001 0.000001 0.396729 -0.051694 0.002662 16 H 0.000019 -0.000001 0.000000 0.399695 -0.054717 -0.001861 7 8 9 10 11 12 1 C 0.386583 -0.040481 -0.001423 -0.037715 -0.048388 0.388827 2 C -0.048420 0.397847 0.004100 0.003547 -0.001309 -0.048927 3 C 0.001170 -0.041086 0.001586 -0.000049 0.000176 0.001801 4 C -0.000026 0.000001 -0.039176 0.001867 0.000961 0.001028 5 C 0.004130 0.000151 0.395331 -0.050345 -0.047910 -0.000298 6 C -0.044781 0.000122 -0.039368 0.393770 0.383980 -0.041684 7 H 0.504464 -0.000735 0.000012 -0.002091 -0.000523 -0.021915 8 H -0.000735 0.460500 0.000068 -0.000039 0.001856 0.002209 9 H 0.000012 0.000068 0.442186 0.002170 -0.000237 0.000299 10 H -0.002091 -0.000039 0.002170 0.491836 -0.023269 -0.000850 11 H -0.000523 0.001856 -0.000237 -0.023269 0.513961 0.003157 12 H -0.021915 0.002209 0.000299 -0.000850 0.003157 0.489698 13 H -0.000062 -0.002089 0.000035 0.000001 0.000001 0.000056 14 H 0.000054 0.002296 0.000041 -0.000001 0.000006 0.002254 15 H 0.000001 0.000000 -0.001950 0.000056 -0.000065 -0.000012 16 H -0.000002 0.000000 0.002188 0.002382 0.000072 0.000058 13 14 15 16 1 C 0.002584 -0.001815 -0.000070 0.000019 2 C -0.051580 -0.054322 0.000001 -0.000001 3 C 0.395948 0.399425 0.000001 0.000000 4 C 0.000000 0.000006 0.396729 0.399695 5 C 0.000004 0.000087 -0.051694 -0.054717 6 C -0.000072 0.000002 0.002662 -0.001861 7 H -0.000062 0.000054 0.000001 -0.000002 8 H -0.002089 0.002296 0.000000 0.000000 9 H 0.000035 0.000041 -0.001950 0.002188 10 H 0.000001 -0.000001 0.000056 0.002382 11 H 0.000001 0.000006 -0.000065 0.000072 12 H 0.000056 0.002254 -0.000012 0.000058 13 H 0.466636 -0.021377 0.000000 0.000000 14 H -0.021377 0.464670 0.000000 0.000000 15 H 0.000000 0.000000 0.467835 -0.021985 16 H 0.000000 0.000000 -0.021985 0.472717 Mulliken charges: 1 1 C -0.452181 2 C -0.211124 3 C -0.417709 4 C -0.421314 5 C -0.203476 6 C -0.458934 7 H 0.222142 8 H 0.219379 9 H 0.234140 10 H 0.218730 11 H 0.217530 12 H 0.224301 13 H 0.209917 14 H 0.208675 15 H 0.208490 16 H 0.201436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005738 2 C 0.008256 3 C 0.000883 4 C -0.011389 5 C 0.030664 6 C -0.022675 APT charges: 1 1 C -0.836148 2 C -0.576670 3 C -0.908098 4 C -0.944088 5 C -0.441006 6 C -0.913020 7 H 0.499221 8 H 0.471886 9 H 0.332510 10 H 0.471659 11 H 0.413630 12 H 0.356432 13 H 0.640424 14 H 0.351941 15 H 0.583612 16 H 0.497714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019505 2 C -0.104784 3 C 0.084268 4 C 0.137239 5 C -0.108496 6 C -0.027731 Electronic spatial extent (au): = 763.9063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1473 Y= 0.2982 Z= 0.0356 Tot= 0.3345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5376 YY= -37.4319 ZZ= -38.7387 XY= -0.5898 XZ= 2.1942 YZ= -0.0596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6349 YY= 1.4708 ZZ= 0.1641 XY= -0.5898 XZ= 2.1942 YZ= -0.0596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1976 YYY= -0.8080 ZZZ= 1.2736 XYY= 0.3304 XXY= -5.4731 XXZ= -1.3927 XZZ= 2.9452 YZZ= 0.9639 YYZ= 0.4480 XYZ= 1.6254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.5162 YYYY= -216.5847 ZZZZ= -97.0061 XXXY= -11.4371 XXXZ= 5.1717 YYYX= -1.3996 YYYZ= 4.3695 ZZZX= -22.4454 ZZZY= 7.4904 XXYY= -146.1512 XXZZ= -137.6436 YYZZ= -51.8533 XXYZ= -0.7349 YYXZ= -8.5985 ZZXY= -4.8813 N-N= 2.179903973543D+02 E-N=-9.742022260398D+02 KE= 2.312791921321D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.964 -3.166 52.203 10.313 3.163 40.574 This type of calculation cannot be archived. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 6 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:32:05 2014.