Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f) \Boat IRC\Test_boat IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69189 1.00418 1.06995 C 0.37168 0.18251 1.38976 C 0.37168 -1.16147 1.06997 C 0.37168 -1.16147 -1.06997 C 0.37168 0.18251 -1.38976 C -0.69189 1.00418 -1.06995 H -0.63075 2.05648 1.27552 H 1.32451 0.65052 1.56777 H 1.32451 0.65052 -1.56777 H -1.68638 0.59891 -1.09617 H -0.63075 2.05648 -1.27552 H -1.68638 0.59891 1.09617 H 1.24121 -1.75691 1.27661 H -0.55734 -1.70025 1.09591 H -0.55734 -1.70025 -1.09591 H 1.24121 -1.75691 -1.27661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691892 1.004177 1.069945 2 6 0 0.371675 0.182506 1.389761 3 6 0 0.371675 -1.161475 1.069974 4 6 0 0.371675 -1.161475 -1.069974 5 6 0 0.371675 0.182506 -1.389761 6 6 0 -0.691892 1.004177 -1.069945 7 1 0 -0.630753 2.056479 1.275518 8 1 0 1.324511 0.650517 1.567770 9 1 0 1.324511 0.650517 -1.567770 10 1 0 -1.686383 0.598909 -1.096169 11 1 0 -0.630753 2.056479 -1.275518 12 1 0 -1.686383 0.598909 1.096169 13 1 0 1.241214 -1.756909 1.276607 14 1 0 -0.557339 -1.700248 1.095905 15 1 0 -0.557339 -1.700248 -1.095905 16 1 0 1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417707 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253670 15 H 3.467410 3.253670 2.417514 1.074252 2.119949 16 H 4.106922 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417707 1.808599 3.048041 4.020537 2.192338 13 H 4.106922 4.248081 2.426399 3.727347 4.444184 14 H 3.467410 3.761735 3.047969 4.020276 3.371358 15 H 2.707895 4.443201 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443201 2.561418 1.808496 0.000000 15 H 3.761735 3.371358 2.977720 2.191810 0.000000 16 H 4.248081 4.444184 2.553213 2.977720 1.808496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5349044 3.7587328 2.3802574 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300281246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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) = -231.602802236 A.U. after 11 cycles NFock= 11 Conv=0.85D-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= 4.96D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 6.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 3.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63442 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043429 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043429 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043429 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043429 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C -0.985783 2 C -0.350694 3 C -0.986122 4 C -0.986122 5 C -0.350694 6 C -0.985783 7 H 0.528715 8 H 0.443861 9 H 0.443861 10 H 0.410578 11 H 0.528715 12 H 0.410578 13 H 0.529088 14 H 0.410357 15 H 0.410357 16 H 0.529088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046489 2 C 0.093167 3 C -0.046678 4 C -0.046678 5 C 0.093167 6 C -0.046489 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= 0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= 2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5775 YYYY= -267.2317 ZZZZ= -435.1630 XXXY= 44.7616 XXXZ= 0.0000 YYYX= 41.7279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0164 N-N= 2.288300281246D+02 E-N=-9.960052704556D+02 KE= 2.312128793340D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.756 -10.513 68.998 0.000 0.000 59.553 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116450 -0.000002601 -0.000030928 2 6 -0.000088974 -0.000021225 0.000076907 3 6 -0.000024204 0.000040026 0.000019056 4 6 -0.000024204 0.000040026 -0.000019056 5 6 -0.000088974 -0.000021225 -0.000076907 6 6 0.000116450 -0.000002601 0.000030928 7 1 -0.000002105 -0.000013515 0.000053091 8 1 -0.000013759 -0.000012966 -0.000055097 9 1 -0.000013759 -0.000012966 0.000055097 10 1 -0.000010158 -0.000015858 0.000002888 11 1 -0.000002105 -0.000013515 -0.000053091 12 1 -0.000010158 -0.000015858 -0.000002888 13 1 0.000021007 0.000031837 -0.000010976 14 1 0.000001744 -0.000005699 0.000000627 15 1 0.000001744 -0.000005699 -0.000000627 16 1 0.000021007 0.000031837 0.000010976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116450 RMS 0.000040687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2906 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702237 1.002641 1.048980 2 6 0 0.367103 0.172959 1.389763 3 6 0 0.364291 -1.161554 1.090937 4 6 0 0.364291 -1.161554 -1.090937 5 6 0 0.367103 0.172959 -1.389763 6 6 0 -0.702237 1.002641 -1.048980 7 1 0 -0.639494 2.051499 1.274546 8 1 0 1.318293 0.644311 1.567795 9 1 0 1.318293 0.644311 -1.567795 10 1 0 -1.696705 0.597559 -1.110476 11 1 0 -0.639494 2.051499 -1.274546 12 1 0 -1.696705 0.597559 1.110476 13 1 0 1.235593 -1.760362 1.277587 14 1 0 -0.564862 -1.700249 1.081616 15 1 0 -0.564862 -1.700249 -1.081616 16 1 0 1.235593 -1.760362 -1.277587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395705 0.000000 3 C 2.413086 1.367564 0.000000 4 C 3.224976 2.816878 2.181874 0.000000 5 C 2.789145 2.779526 2.816878 1.367564 0.000000 6 C 2.097961 2.789145 3.224976 2.413086 1.395705 7 H 1.074671 2.134344 3.371202 4.114219 3.411846 8 H 2.116627 1.076397 2.097300 3.352630 3.142306 9 H 3.325426 3.142306 3.352630 2.097300 1.076397 10 H 2.411703 3.269676 3.491189 2.709716 2.125462 11 H 2.550061 3.411846 4.114219 3.371202 2.134344 12 H 1.075565 2.125462 2.709716 3.491189 3.269676 13 H 3.382549 2.122402 1.073582 2.593770 3.406870 14 H 2.706576 2.114810 1.074060 2.423531 3.238083 15 H 3.444405 3.238083 2.423531 1.074060 2.114810 16 H 4.099059 3.406870 2.593770 1.073582 2.122402 6 7 8 9 10 6 C 0.000000 7 H 2.550061 0.000000 8 H 3.325426 2.428807 0.000000 9 H 2.116627 3.727199 3.135591 0.000000 10 H 1.075565 2.986631 4.033055 3.049843 0.000000 11 H 1.074671 2.549092 3.727199 2.428807 1.805147 12 H 2.411703 1.805147 3.049843 4.033055 2.220952 13 H 4.099059 4.248087 2.423534 3.726324 4.456569 14 H 3.444405 3.757446 3.046245 4.007820 3.371388 15 H 2.706576 4.430878 4.007820 3.046245 2.561605 16 H 3.382548 4.955766 3.726324 2.423534 3.766443 11 12 13 14 15 11 H 0.000000 12 H 2.986631 0.000000 13 H 4.955766 3.766443 0.000000 14 H 4.430878 2.561605 1.812087 0.000000 15 H 3.757446 3.371388 2.968349 2.163232 0.000000 16 H 4.248087 4.456569 2.555174 2.968349 1.812087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348355 3.7581270 2.3799817 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8269291741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.014151 -0.006817 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 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) = -231.603911605 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= 4.96D-02 8.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 7.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002285397 0.001357193 -0.012722181 2 6 0.001987904 -0.002963622 -0.000018015 3 6 -0.000306352 0.001182854 0.011950134 4 6 -0.000306352 0.001182855 -0.011950134 5 6 0.001987904 -0.002963622 0.000018015 6 6 -0.002285397 0.001357193 0.012722181 7 1 -0.000053150 -0.000185005 0.000004268 8 1 0.000035324 -0.000142442 0.000048482 9 1 0.000035324 -0.000142442 -0.000048482 10 1 0.000232318 0.000261854 -0.000681229 11 1 -0.000053150 -0.000185005 -0.000004268 12 1 0.000232318 0.000261854 0.000681229 13 1 0.000024659 0.000109693 0.000106607 14 1 0.000364695 0.000379476 -0.000640260 15 1 0.000364695 0.000379476 0.000640260 16 1 0.000024659 0.000109692 -0.000106607 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722181 RMS 0.003692962 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 = 0.000005157 at pt 1 Maximum DWI gradient std dev = 0.028628998 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 0.29059 # 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 -0.705466 1.005000 1.027085 2 6 0 0.370265 0.167653 1.389497 3 6 0 0.364276 -1.158853 1.111198 4 6 0 0.364276 -1.158853 -1.111198 5 6 0 0.370265 0.167653 -1.389497 6 6 0 -0.705466 1.005000 -1.027085 7 1 0 -0.640878 2.049766 1.273964 8 1 0 1.319560 0.641932 1.569159 9 1 0 1.319560 0.641932 -1.569159 10 1 0 -1.698310 0.600340 -1.124058 11 1 0 -0.640878 2.049766 -1.273964 12 1 0 -1.698310 0.600340 1.124058 13 1 0 1.237210 -1.759893 1.280181 14 1 0 -0.563776 -1.696464 1.068464 15 1 0 -0.563776 -1.696464 -1.068464 16 1 0 1.237210 -1.759893 -1.280181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410564 0.000000 3 C 2.415302 1.355398 0.000000 4 C 3.224727 2.830747 2.222396 0.000000 5 C 2.774566 2.778994 2.830747 1.355398 0.000000 6 C 2.054170 2.774566 3.224727 2.415302 1.410564 7 H 1.075480 2.139652 3.366313 4.122447 3.414496 8 H 2.127532 1.076280 2.089287 3.367448 3.143207 9 H 3.312557 3.143207 3.367448 2.089287 1.076280 10 H 2.403519 3.283928 3.513601 2.710939 2.129949 11 H 2.527950 3.414496 4.122447 3.366313 2.139652 12 H 1.076519 2.129949 2.710939 3.513601 3.283928 13 H 3.388611 2.116359 1.073228 2.615713 3.405027 14 H 2.705494 2.109604 1.073375 2.429246 3.223188 15 H 3.421887 3.223188 2.429246 1.073375 2.109604 16 H 4.091711 3.405027 2.615713 1.073228 2.116359 6 7 8 9 10 6 C 0.000000 7 H 2.527950 0.000000 8 H 3.312557 2.431554 0.000000 9 H 2.127532 3.729432 3.138318 0.000000 10 H 1.076519 2.994913 4.045082 3.050801 0.000000 11 H 1.075480 2.547928 3.729432 2.431554 1.800408 12 H 2.403519 1.800408 3.050801 4.045082 2.248115 13 H 4.091711 4.247441 2.420547 3.727503 4.468595 14 H 3.421887 3.752655 3.043969 3.996512 3.371888 15 H 2.705494 4.418954 3.996512 3.043969 2.562337 16 H 3.388611 4.956246 3.727503 2.420547 3.769928 11 12 13 14 15 11 H 0.000000 12 H 2.994913 0.000000 13 H 4.956246 3.769928 0.000000 14 H 4.418954 2.562337 1.814497 0.000000 15 H 3.752655 3.371888 2.960356 2.136928 0.000000 16 H 4.247441 4.468595 2.560362 2.960356 1.814497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5320481 3.7584809 2.3794009 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8147633845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000040 0.000119 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 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) = -231.607027789 A.U. after 10 cycles NFock= 10 Conv=0.96D-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= 4.91D-02 8.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 5.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.71D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003791552 0.002333002 -0.023665687 2 6 0.003401217 -0.004711298 -0.000428437 3 6 -0.000241933 0.001874183 0.021478309 4 6 -0.000241933 0.001874183 -0.021478309 5 6 0.003401217 -0.004711298 0.000428437 6 6 -0.003791552 0.002333002 0.023665687 7 1 -0.000098096 -0.000253664 -0.000220244 8 1 0.000094582 -0.000204031 0.000221222 9 1 0.000094582 -0.000204031 -0.000221222 10 1 0.000199752 0.000398555 -0.001109691 11 1 -0.000098096 -0.000253664 0.000220244 12 1 0.000199752 0.000398555 0.001109691 13 1 0.000051992 0.000047351 0.000394501 14 1 0.000384037 0.000515902 -0.001071519 15 1 0.000384037 0.000515902 0.001071519 16 1 0.000051992 0.000047351 -0.000394502 ------------------------------------------------------------------- Cartesian Forces: Max 0.023665687 RMS 0.006714707 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 = 0.000014062 at pt 27 Maximum DWI gradient std dev = 0.018401331 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.58109 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708693 1.007188 1.004586 2 6 0 0.373379 0.163289 1.388954 3 6 0 0.364254 -1.156950 1.131232 4 6 0 0.364254 -1.156950 -1.131232 5 6 0 0.373379 0.163289 -1.388954 6 6 0 -0.708693 1.007188 -1.004586 7 1 0 -0.642018 2.047958 1.270867 8 1 0 1.320627 0.640080 1.571962 9 1 0 1.320627 0.640080 -1.571962 10 1 0 -1.699047 0.603478 -1.135961 11 1 0 -0.642018 2.047958 -1.270867 12 1 0 -1.699047 0.603478 1.135961 13 1 0 1.238161 -1.760028 1.285790 14 1 0 -0.562303 -1.692563 1.056871 15 1 0 -0.562303 -1.692563 -1.056871 16 1 0 1.238161 -1.760028 -1.285790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425056 0.000000 3 C 2.418831 1.345189 0.000000 4 C 3.224349 2.845075 2.262464 0.000000 5 C 2.758999 2.777909 2.845075 1.345189 0.000000 6 C 2.009171 2.758999 3.224349 2.418831 1.425056 7 H 1.076361 2.144050 3.362070 4.129660 3.414331 8 H 2.138883 1.076150 2.082836 3.383966 3.145097 9 H 3.300228 3.145097 3.383966 2.082836 1.076150 10 H 2.392849 3.296045 3.535036 2.712257 2.133711 11 H 2.503064 3.414331 4.129660 3.362070 2.144050 12 H 1.077518 2.133711 2.712257 3.535036 3.296045 13 H 3.395114 2.111312 1.072989 2.639964 3.406061 14 H 2.704223 2.104749 1.072809 2.435813 3.209634 15 H 3.399954 3.209634 2.435813 1.072809 2.104749 16 H 4.085773 3.406061 2.639964 1.072989 2.111312 6 7 8 9 10 6 C 0.000000 7 H 2.503064 0.000000 8 H 3.300228 2.434082 0.000000 9 H 2.138883 3.730385 3.143924 0.000000 10 H 1.077518 2.999442 4.056183 3.051208 0.000000 11 H 1.076361 2.541733 3.730385 2.434082 1.795002 12 H 2.392849 1.795002 3.051208 4.056183 2.271922 13 H 4.085773 4.246887 2.418514 3.732836 4.480873 14 H 3.399954 3.747485 3.041705 3.987155 3.372314 15 H 2.704223 4.406383 3.987155 3.041705 2.563249 16 H 3.395114 4.957047 3.732836 2.418514 3.773036 11 12 13 14 15 11 H 0.000000 12 H 2.999442 0.000000 13 H 4.957047 3.773036 0.000000 14 H 4.406383 2.563249 1.816212 0.000000 15 H 3.747485 3.372314 2.955381 2.113741 0.000000 16 H 4.246887 4.480873 2.571579 2.955381 1.816212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276970 3.7588829 2.3784793 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7958718838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000066 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -231.611647655 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= 4.85D-02 8.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.88D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.68D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004602250 0.002770032 -0.031700447 2 6 0.004173765 -0.004966869 -0.000947062 3 6 -0.000259725 0.001618289 0.027700676 4 6 -0.000259725 0.001618289 -0.027700676 5 6 0.004173765 -0.004966869 0.000947062 6 6 -0.004602250 0.002770032 0.031700447 7 1 -0.000109266 -0.000287780 -0.000538553 8 1 0.000100587 -0.000194155 0.000394768 9 1 0.000100587 -0.000194155 -0.000394768 10 1 0.000224741 0.000493899 -0.001201136 11 1 -0.000109266 -0.000287780 0.000538553 12 1 0.000224741 0.000493899 0.001201136 13 1 0.000046048 -0.000012088 0.000886148 14 1 0.000426099 0.000578672 -0.001183635 15 1 0.000426099 0.000578672 0.001183635 16 1 0.000046048 -0.000012088 -0.000886148 ------------------------------------------------------------------- Cartesian Forces: Max 0.031700447 RMS 0.008783990 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 = 0.000014310 at pt 28 Maximum DWI gradient std dev = 0.011099885 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 0.87159 # 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 -0.711717 1.009116 0.981553 2 6 0 0.376269 0.159938 1.388123 3 6 0 0.364194 -1.155814 1.151034 4 6 0 0.364194 -1.155814 -1.151034 5 6 0 0.376269 0.159938 -1.388123 6 6 0 -0.711717 1.009116 -0.981553 7 1 0 -0.642895 2.046109 1.265248 8 1 0 1.321376 0.638882 1.575696 9 1 0 1.321376 0.638882 -1.575696 10 1 0 -1.698925 0.606842 -1.145395 11 1 0 -0.642895 2.046109 -1.265248 12 1 0 -1.698925 0.606842 1.145395 13 1 0 1.238603 -1.760530 1.295020 14 1 0 -0.560432 -1.688957 1.047451 15 1 0 -0.560432 -1.688957 -1.047451 16 1 0 1.238603 -1.760530 -1.295020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438790 0.000000 3 C 2.423475 1.336996 0.000000 4 C 3.223730 2.859837 2.302069 0.000000 5 C 2.742295 2.776246 2.859837 1.336996 0.000000 6 C 1.963106 2.742295 3.223730 2.423475 1.438790 7 H 1.077299 2.147426 3.358509 4.135814 3.411263 8 H 2.150243 1.076010 2.077851 3.401792 3.147512 9 H 3.287866 3.147512 3.401792 2.077851 1.076010 10 H 2.379141 3.305278 3.554856 2.713567 2.136603 11 H 2.475522 3.411263 4.135814 3.358509 2.147426 12 H 1.078540 2.136603 2.713567 3.554856 3.305278 13 H 3.401904 2.107246 1.072849 2.667106 3.410436 14 H 2.703115 2.100447 1.072336 2.443873 3.198100 15 H 3.379252 3.198100 2.443873 1.072336 2.100447 16 H 4.081357 3.410436 2.667106 1.072849 2.107246 6 7 8 9 10 6 C 0.000000 7 H 2.475522 0.000000 8 H 3.287866 2.436191 0.000000 9 H 2.150243 3.729559 3.151391 0.000000 10 H 1.078540 2.999649 4.065412 3.050968 0.000000 11 H 1.077299 2.530497 3.729559 2.436191 1.789150 12 H 2.379141 1.789150 3.050968 4.065412 2.290789 13 H 4.081357 4.246342 2.417190 3.742330 4.493233 14 H 3.379252 3.742319 3.039585 3.980067 3.372748 15 H 2.703115 4.393871 3.980067 3.039585 2.564459 16 H 3.401904 4.958378 3.742330 2.417190 3.775700 11 12 13 14 15 11 H 0.000000 12 H 2.999649 0.000000 13 H 4.958378 3.775700 0.000000 14 H 4.393871 2.564459 1.817400 0.000000 15 H 3.742319 3.372748 2.954458 2.094903 0.000000 16 H 4.246342 4.493233 2.590040 2.954458 1.817400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5224070 3.7593181 2.3773423 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7779873990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000094 0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 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) = -231.617208862 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= 4.79D-02 7.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.89D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004728199 0.002693452 -0.036518172 2 6 0.004312864 -0.004166158 -0.001577207 3 6 -0.000305847 0.000868204 0.030992017 4 6 -0.000305847 0.000868204 -0.030992017 5 6 0.004312864 -0.004166158 0.001577207 6 6 -0.004728199 0.002693452 0.036518172 7 1 -0.000089151 -0.000300322 -0.000957923 8 1 0.000064995 -0.000117086 0.000556069 9 1 0.000064995 -0.000117086 -0.000556069 10 1 0.000285421 0.000549542 -0.001001326 11 1 -0.000089151 -0.000300322 0.000957923 12 1 0.000285421 0.000549542 0.001001326 13 1 0.000003307 -0.000080227 0.001516589 14 1 0.000456610 0.000552594 -0.001040140 15 1 0.000456610 0.000552594 0.001040140 16 1 0.000003307 -0.000080227 -0.001516589 ------------------------------------------------------------------- Cartesian Forces: Max 0.036518172 RMS 0.009936499 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 = 0.000011944 at pt 33 Maximum DWI gradient std dev = 0.007742214 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.16208 # 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 -0.714428 1.010710 0.958217 2 6 0 0.378862 0.157567 1.386954 3 6 0 0.364086 -1.155331 1.170635 4 6 0 0.364086 -1.155331 -1.170635 5 6 0 0.378862 0.157567 -1.386954 6 6 0 -0.714428 1.010710 -0.958217 7 1 0 -0.643461 2.044309 1.256856 8 1 0 1.321676 0.638475 1.580215 9 1 0 1.321676 0.638475 -1.580215 10 1 0 -1.698063 0.610335 -1.151916 11 1 0 -0.643461 2.044309 -1.256856 12 1 0 -1.698063 0.610335 1.151916 13 1 0 1.238504 -1.761379 1.308420 14 1 0 -0.558238 -1.685890 1.040469 15 1 0 -0.558238 -1.685890 -1.040469 16 1 0 1.238504 -1.761379 -1.308420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451534 0.000000 3 C 2.429002 1.330682 0.000000 4 C 3.222878 2.874923 2.341270 0.000000 5 C 2.724512 2.773908 2.874923 1.330682 0.000000 6 C 1.916435 2.724512 3.222878 2.429002 1.451534 7 H 1.078215 2.149852 3.355634 4.140720 3.405095 8 H 2.161286 1.075881 2.074241 3.420803 3.150280 9 H 3.275350 3.150280 3.420803 2.074241 1.075881 10 H 2.362308 3.311265 3.572713 2.714846 2.138659 11 H 2.445386 3.405095 4.140720 3.355634 2.149852 12 H 1.079518 2.138659 2.714846 3.572713 3.311265 13 H 3.408968 2.104164 1.072794 2.697705 3.418535 14 H 2.702372 2.096794 1.071969 2.453804 3.188867 15 H 3.360178 3.188867 2.453804 1.071969 2.096794 16 H 4.078734 3.418535 2.697705 1.072794 2.104164 6 7 8 9 10 6 C 0.000000 7 H 2.445386 0.000000 8 H 3.275350 2.437764 0.000000 9 H 2.161286 3.726541 3.160430 0.000000 10 H 1.079518 2.995104 4.072365 3.050091 0.000000 11 H 1.078215 2.513713 3.726541 2.437764 1.783109 12 H 2.362308 1.783109 3.050091 4.072365 2.303831 13 H 4.078734 4.245905 2.416628 3.756385 4.505742 14 H 3.360178 3.737442 3.037775 3.975517 3.373188 15 H 2.702372 4.381706 3.975517 3.037775 2.565984 16 H 3.408968 4.960413 3.756385 2.416628 3.777956 11 12 13 14 15 11 H 0.000000 12 H 2.995104 0.000000 13 H 4.960413 3.777956 0.000000 14 H 4.381706 2.565984 1.818180 0.000000 15 H 3.737442 3.373188 2.958253 2.080938 0.000000 16 H 4.245905 4.505742 2.616840 2.958253 1.818180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5167523 3.7595254 2.3760280 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7666787886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000110 0.000142 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 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) = -231.623236153 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= 4.74D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004308757 0.002236397 -0.038434600 2 6 0.003986380 -0.002924390 -0.002240923 3 6 -0.000378185 0.000087878 0.032138313 4 6 -0.000378185 0.000087878 -0.032138313 5 6 0.003986380 -0.002924390 0.002240923 6 6 -0.004308757 0.002236397 0.038434600 7 1 -0.000049806 -0.000286641 -0.001377223 8 1 -0.000004104 -0.000002368 0.000676731 9 1 -0.000004104 -0.000002368 -0.000676731 10 1 0.000342000 0.000565330 -0.000634281 11 1 -0.000049806 -0.000286641 0.001377223 12 1 0.000342000 0.000565330 0.000634281 13 1 -0.000061942 -0.000135337 0.002187990 14 1 0.000474415 0.000459131 -0.000747899 15 1 0.000474415 0.000459131 0.000747899 16 1 -0.000061942 -0.000135337 -0.002187990 ------------------------------------------------------------------- Cartesian Forces: Max 0.038434600 RMS 0.010352848 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 = 0.000009524 at pt 45 Maximum DWI gradient std dev = 0.005990725 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 1.45256 # 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 -0.716741 1.011917 0.934883 2 6 0 0.381115 0.156060 1.385417 3 6 0 0.363914 -1.155328 1.190119 4 6 0 0.363914 -1.155328 -1.190119 5 6 0 0.381115 0.156060 -1.385417 6 6 0 -0.716741 1.011917 -0.934883 7 1 0 -0.643686 2.042614 1.245828 8 1 0 1.321405 0.638931 1.585365 9 1 0 1.321405 0.638931 -1.585365 10 1 0 -1.696628 0.613865 -1.155417 11 1 0 -0.643686 2.042614 -1.245828 12 1 0 -1.696628 0.613865 1.155417 13 1 0 1.237838 -1.762463 1.326338 14 1 0 -0.555756 -1.683552 1.036005 15 1 0 -0.555756 -1.683552 -1.036005 16 1 0 1.237838 -1.762463 -1.326338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463134 0.000000 3 C 2.435142 1.325962 0.000000 4 C 3.221863 2.890228 2.380237 0.000000 5 C 2.705841 2.770834 2.890228 1.325962 0.000000 6 C 1.869766 2.705841 3.221863 2.435142 1.463134 7 H 1.079055 2.151462 3.353386 4.144385 3.395991 8 H 2.171701 1.075774 2.071805 3.440853 3.153230 9 H 3.262638 3.153230 3.440853 2.071805 1.075774 10 H 2.342644 3.313977 3.588512 2.716078 2.139977 11 H 2.413125 3.395991 4.144385 3.353386 2.151462 12 H 1.080398 2.139977 2.716078 3.588512 3.313977 13 H 3.416256 2.101950 1.072805 2.732199 3.430499 14 H 2.702165 2.093798 1.071711 2.465855 3.182009 15 H 3.343033 3.182009 2.465855 1.071711 2.093798 16 H 4.078074 3.430499 2.732199 1.072805 2.101950 6 7 8 9 10 6 C 0.000000 7 H 2.413125 0.000000 8 H 3.262638 2.438687 0.000000 9 H 2.171701 3.721231 3.170731 0.000000 10 H 1.080398 2.985965 4.076891 3.048608 0.000000 11 H 1.079055 2.491655 3.721231 2.438687 1.777129 12 H 2.342644 1.777129 3.048608 4.076891 2.310834 13 H 4.078074 4.245613 2.416770 3.775142 4.518532 14 H 3.343033 3.733105 3.036357 3.973568 3.373728 15 H 2.702165 4.370218 3.973568 3.036357 2.567873 16 H 3.416256 4.963344 3.775142 2.416770 3.779847 11 12 13 14 15 11 H 0.000000 12 H 2.985965 0.000000 13 H 4.963344 3.779847 0.000000 14 H 4.370218 2.567873 1.818653 0.000000 15 H 3.733105 3.373728 2.967132 2.072009 0.000000 16 H 4.245613 4.518532 2.652677 2.967132 1.818653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113981 3.7590113 2.3744949 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7667700667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000113 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 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) = -231.629373068 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= 4.69D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003549243 0.001572496 -0.037923711 2 6 0.003396905 -0.001687536 -0.002846620 3 6 -0.000472451 -0.000462647 0.031891399 4 6 -0.000472451 -0.000462647 -0.031891399 5 6 0.003396905 -0.001687536 0.002846620 6 6 -0.003549243 0.001572496 0.037923711 7 1 -0.000001800 -0.000258838 -0.001699499 8 1 -0.000091880 0.000120608 0.000747327 9 1 -0.000091880 0.000120608 -0.000747327 10 1 0.000374226 0.000546814 -0.000229052 11 1 -0.000001800 -0.000258838 0.001699499 12 1 0.000374226 0.000546814 0.000229052 13 1 -0.000138049 -0.000157552 0.002813025 14 1 0.000482292 0.000326655 -0.000402507 15 1 0.000482292 0.000326655 0.000402507 16 1 -0.000138049 -0.000157552 -0.002813025 ------------------------------------------------------------------- Cartesian Forces: Max 0.037923711 RMS 0.010217944 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= -0.0018574070 Current lowest Hessian eigenvalue = 0.0005944198 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 = 0.004785324 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 1.74304 # 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 -0.718601 1.012708 0.911906 2 6 0 0.383015 0.155261 1.383506 3 6 0 0.363658 -1.155621 1.209653 4 6 0 0.363658 -1.155621 -1.209653 5 6 0 0.383015 0.155261 -1.383506 6 6 0 -0.718601 1.012708 -0.911906 7 1 0 -0.643543 2.041026 1.232650 8 1 0 1.320478 0.640258 1.591004 9 1 0 1.320478 0.640258 -1.591004 10 1 0 -1.694787 0.617341 -1.156119 11 1 0 -0.643543 2.041026 -1.232650 12 1 0 -1.694787 0.617341 1.156119 13 1 0 1.236585 -1.763587 1.349002 14 1 0 -0.552987 -1.682070 1.034021 15 1 0 -0.552987 -1.682070 -1.034021 16 1 0 1.236585 -1.763587 -1.349002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473492 0.000000 3 C 2.441636 1.322501 0.000000 4 C 3.220861 2.905729 2.419306 0.000000 5 C 2.686576 2.767012 2.905729 1.322501 0.000000 6 C 1.823813 2.686576 3.220861 2.441636 1.473492 7 H 1.079791 2.152368 3.351646 4.147029 3.384406 8 H 2.181223 1.075693 2.070293 3.461844 3.156227 9 H 3.249788 3.156227 3.461844 2.070293 1.075693 10 H 2.320772 3.313680 3.602425 2.717251 2.140673 11 H 2.379537 3.384406 4.147029 3.351646 2.152368 12 H 1.081154 2.140673 2.717251 3.602425 3.313680 13 H 3.423685 2.100416 1.072867 2.770982 3.446326 14 H 2.702623 2.091417 1.071557 2.480213 3.177471 15 H 3.328046 3.177471 2.480213 1.071557 2.091417 16 H 4.079494 3.446326 2.770982 1.072867 2.100416 6 7 8 9 10 6 C 0.000000 7 H 2.379537 0.000000 8 H 3.249788 2.438841 0.000000 9 H 2.181223 3.713832 3.182008 0.000000 10 H 1.081154 2.972913 4.079097 3.046550 0.000000 11 H 1.079791 2.465301 3.713832 2.438841 1.771398 12 H 2.320772 1.771398 3.046550 4.079097 2.312238 13 H 4.079494 4.245409 2.417452 3.798572 4.531820 14 H 3.328046 3.729491 3.035344 3.974146 3.374568 15 H 2.702623 4.359753 3.974146 3.035344 2.570196 16 H 3.423685 4.967383 3.798572 2.417452 3.781397 11 12 13 14 15 11 H 0.000000 12 H 2.972913 0.000000 13 H 4.967383 3.781397 0.000000 14 H 4.359753 2.570196 1.818908 0.000000 15 H 3.729491 3.374568 2.981277 2.068041 0.000000 16 H 4.245409 4.531820 2.698004 2.981277 1.818908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069851 3.7569947 2.3725794 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7795506294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000105 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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) = -231.635357813 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= 4.69D-02 6.44D-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= 2.40D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002636774 0.000846258 -0.035423758 2 6 0.002707758 -0.000676315 -0.003301706 3 6 -0.000582878 -0.000715070 0.030804644 4 6 -0.000582878 -0.000715070 -0.030804644 5 6 0.002707758 -0.000676315 0.003301706 6 6 -0.002636774 0.000846258 0.035423758 7 1 0.000047745 -0.000230036 -0.001860527 8 1 -0.000182235 0.000230001 0.000770039 9 1 -0.000182235 0.000230001 -0.000770039 10 1 0.000379078 0.000500905 0.000117755 11 1 0.000047745 -0.000230037 0.001860527 12 1 0.000379078 0.000500905 -0.000117755 13 1 -0.000216554 -0.000136691 0.003330694 14 1 0.000483861 0.000180949 -0.000065458 15 1 0.000483861 0.000180949 0.000065458 16 1 -0.000216554 -0.000136691 -0.003330694 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423758 RMS 0.009676031 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 = 0.000005798 at pt 33 Maximum DWI gradient std dev = 0.003972449 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 2.03354 # 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 -0.719979 1.013071 0.889706 2 6 0 0.384572 0.155019 1.381249 3 6 0 0.363292 -1.156043 1.229498 4 6 0 0.363292 -1.156043 -1.229498 5 6 0 0.384572 0.155019 -1.381249 6 6 0 -0.719979 1.013071 -0.889706 7 1 0 -0.643006 2.039491 1.218074 8 1 0 1.318846 0.642422 1.597020 9 1 0 1.318846 0.642422 -1.597020 10 1 0 -1.692676 0.620671 -1.154500 11 1 0 -0.643006 2.039491 -1.218074 12 1 0 -1.692676 0.620671 1.154500 13 1 0 1.234719 -1.764495 1.376623 14 1 0 -0.549903 -1.681527 1.034457 15 1 0 -0.549903 -1.681527 -1.034457 16 1 0 1.234719 -1.764495 -1.376623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.448263 1.319986 0.000000 4 C 3.220180 2.921529 2.458996 0.000000 5 C 2.667119 2.762497 2.921529 1.319986 0.000000 6 C 1.779413 2.667119 3.220180 2.448263 1.482532 7 H 1.080411 2.152621 3.350254 4.149058 3.370999 8 H 2.189630 1.075633 2.069452 3.483786 3.159195 9 H 3.236973 3.159195 3.483786 2.069452 1.075633 10 H 2.297585 3.310863 3.614854 2.718334 2.140842 11 H 2.345677 3.370999 4.149058 3.350254 2.152621 12 H 1.081773 2.140842 2.718334 3.614854 3.310863 13 H 3.431152 2.099358 1.072960 2.814510 3.465997 14 H 2.703837 2.089595 1.071495 2.497109 3.175182 15 H 3.315447 3.175182 2.497109 1.071495 2.089595 16 H 4.083132 3.465997 2.814510 1.072960 2.099358 6 7 8 9 10 6 C 0.000000 7 H 2.345677 0.000000 8 H 3.236973 2.438086 0.000000 9 H 2.189630 3.704783 3.194040 0.000000 10 H 1.081773 2.957020 4.079289 3.043938 0.000000 11 H 1.080411 2.436149 3.704783 2.438086 1.766041 12 H 2.297585 1.766041 3.043938 4.079289 2.309001 13 H 4.083132 4.245149 2.418449 3.826601 4.545904 14 H 3.315447 3.726708 3.034705 3.977139 3.376030 15 H 2.703837 4.350694 3.977139 3.034705 2.573024 16 H 3.431152 4.972787 3.826601 2.418449 3.782591 11 12 13 14 15 11 H 0.000000 12 H 2.957020 0.000000 13 H 4.972787 3.782591 0.000000 14 H 4.350694 2.573024 1.819021 0.000000 15 H 3.726708 3.376030 3.000845 2.068914 0.000000 16 H 4.245149 4.545904 2.753246 3.000845 1.819021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040699 3.7523442 2.3699616 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8004739377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000091 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -231.640993374 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= 4.68D-02 5.96D-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= 2.36D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.83D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001715525 0.000162066 -0.031309202 2 6 0.002033141 0.000042278 -0.003520913 3 6 -0.000700075 -0.000710436 0.029229572 4 6 -0.000700075 -0.000710437 -0.029229572 5 6 0.002033141 0.000042278 0.003520913 6 6 -0.001715525 0.000162066 0.031309202 7 1 0.000093631 -0.000207706 -0.001836245 8 1 -0.000260666 0.000312559 0.000752040 9 1 -0.000260666 0.000312559 -0.000752040 10 1 0.000361321 0.000432979 0.000351238 11 1 0.000093631 -0.000207706 0.001836245 12 1 0.000361321 0.000432979 -0.000351238 13 1 -0.000292060 -0.000072672 0.003703647 14 1 0.000480233 0.000040932 0.000233561 15 1 0.000480233 0.000040932 -0.000233561 16 1 -0.000292060 -0.000072672 -0.003703647 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309202 RMS 0.008836056 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 = 0.000004726 at pt 33 Maximum DWI gradient std dev = 0.003552186 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 2.32402 # 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 -0.720869 1.013005 0.868813 2 6 0 0.385815 0.155200 1.378721 3 6 0 0.362787 -1.156460 1.250003 4 6 0 0.362787 -1.156460 -1.250003 5 6 0 0.385815 0.155200 -1.378721 6 6 0 -0.720869 1.013005 -0.868813 7 1 0 -0.642050 2.037926 1.203034 8 1 0 1.316506 0.645361 1.603332 9 1 0 1.316506 0.645361 -1.603332 10 1 0 -1.690399 0.623737 -1.151218 11 1 0 -0.642050 2.037926 -1.203034 12 1 0 -1.690399 0.623737 1.151218 13 1 0 1.232196 -1.764885 1.409466 14 1 0 -0.546466 -1.681982 1.037337 15 1 0 -0.546466 -1.681982 -1.037337 16 1 0 1.232196 -1.764885 -1.409466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490163 0.000000 3 C 2.454830 1.318161 0.000000 4 C 3.220289 2.937885 2.500006 0.000000 5 C 2.648015 2.757442 2.937885 1.318161 0.000000 6 C 1.737625 2.648015 3.220289 2.454830 1.490163 7 H 1.080917 2.152216 3.349031 4.151047 3.356580 8 H 2.196720 1.075590 2.069052 3.506802 3.162133 9 H 3.224525 3.162133 3.506802 2.069052 1.075590 10 H 2.274212 3.306173 3.626366 2.719270 2.140549 11 H 2.312839 3.356580 4.151047 3.349031 2.152216 12 H 1.082253 2.140549 2.719270 3.626366 3.306173 13 H 3.438523 2.098578 1.073071 2.863360 3.489566 14 H 2.705877 2.088284 1.071513 2.516911 3.175173 15 H 3.305568 3.175173 2.516911 1.071513 2.088284 16 H 4.089216 3.489566 2.863360 1.073071 2.098578 6 7 8 9 10 6 C 0.000000 7 H 2.312839 0.000000 8 H 3.224525 2.436272 0.000000 9 H 2.196720 3.694709 3.206665 0.000000 10 H 1.082253 2.939638 4.077928 3.040782 0.000000 11 H 1.080917 2.406068 3.694709 2.436272 1.761151 12 H 2.274212 1.761151 3.040782 4.077928 2.302436 13 H 4.089216 4.244619 2.419499 3.859190 4.561160 14 H 3.305568 3.724824 3.034393 3.982503 3.378565 15 H 2.705877 4.343515 3.982503 3.034393 2.576411 16 H 3.438523 4.979893 3.859190 2.419499 3.783354 11 12 13 14 15 11 H 0.000000 12 H 2.939638 0.000000 13 H 4.979893 3.783354 0.000000 14 H 4.343515 2.576411 1.819063 0.000000 15 H 3.724824 3.378565 3.026113 2.074675 0.000000 16 H 4.244619 4.561160 2.818932 3.026113 1.819063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5031100 3.7435050 2.3661345 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8171735091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000074 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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) = -231.646132737 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= 4.67D-02 5.51D-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= 2.30D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889374 -0.000408937 -0.025960525 2 6 0.001449474 0.000476163 -0.003430552 3 6 -0.000810383 -0.000529964 0.027366443 4 6 -0.000810383 -0.000529964 -0.027366443 5 6 0.001449474 0.000476163 0.003430552 6 6 -0.000889374 -0.000408936 0.025960525 7 1 0.000130619 -0.000192224 -0.001639536 8 1 -0.000315226 0.000361646 0.000701772 9 1 -0.000315226 0.000361646 -0.000701772 10 1 0.000326793 0.000347173 0.000453770 11 1 0.000130619 -0.000192224 0.001639536 12 1 0.000326793 0.000347173 -0.000453770 13 1 -0.000361356 0.000026756 0.003909430 14 1 0.000469453 -0.000080615 0.000486188 15 1 0.000469453 -0.000080615 -0.000486188 16 1 -0.000361356 0.000026756 -0.003909430 ------------------------------------------------------------------- Cartesian Forces: Max 0.027366443 RMS 0.007795938 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 = 0.000003906 at pt 29 Maximum DWI gradient std dev = 0.003541630 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 2.61446 # 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 -0.721277 1.012519 0.849925 2 6 0 0.386792 0.155688 1.376083 3 6 0 0.362107 -1.156760 1.271566 4 6 0 0.362107 -1.156760 -1.271566 5 6 0 0.386792 0.155688 -1.376083 6 6 0 -0.721277 1.012519 -0.849925 7 1 0 -0.640674 2.036256 1.188609 8 1 0 1.313520 0.648984 1.609870 9 1 0 1.313520 0.648984 -1.609870 10 1 0 -1.688038 0.626375 -1.147052 11 1 0 -0.640674 2.036256 -1.188609 12 1 0 -1.688038 0.626375 1.147052 13 1 0 1.228961 -1.764421 1.447776 14 1 0 -0.542649 -1.683483 1.042845 15 1 0 -0.542649 -1.683483 -1.042845 16 1 0 1.228961 -1.764421 -1.447776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496268 0.000000 3 C 2.461153 1.316834 0.000000 4 C 3.221835 2.955194 2.543132 0.000000 5 C 2.630036 2.752166 2.955194 1.316834 0.000000 6 C 1.699851 2.630036 3.221835 2.461153 1.496268 7 H 1.081314 2.151132 3.347806 4.153719 3.342135 8 H 2.202289 1.075558 2.068901 3.531087 3.165136 9 H 3.212966 3.165136 3.531087 2.068901 1.075558 10 H 2.252033 3.300405 3.637633 2.719958 2.139841 11 H 2.282576 3.342135 4.153719 3.347806 2.151132 12 H 1.082598 2.139841 2.719958 3.637633 3.300405 13 H 3.445613 2.097905 1.073190 2.918135 3.517136 14 H 2.708792 2.087452 1.071603 2.540181 3.177676 15 H 3.298927 3.177676 2.540181 1.071603 2.087452 16 H 4.098080 3.517136 2.918135 1.073190 2.097905 6 7 8 9 10 6 C 0.000000 7 H 2.282576 0.000000 8 H 3.212966 2.433282 0.000000 9 H 2.202289 3.684411 3.219741 0.000000 10 H 1.082598 2.922335 4.075596 3.037115 0.000000 11 H 1.081314 2.377217 3.684411 2.433282 1.756833 12 H 2.252033 1.756833 3.037115 4.075596 2.294103 13 H 4.098080 4.243566 2.420320 3.896265 4.577982 14 H 3.298927 3.723885 3.034351 3.990322 3.382752 15 H 2.708792 4.338831 3.990322 3.034351 2.580353 16 H 3.445613 4.989109 3.896265 2.420320 3.783547 11 12 13 14 15 11 H 0.000000 12 H 2.922335 0.000000 13 H 4.989109 3.783547 0.000000 14 H 4.338831 2.580353 1.819099 0.000000 15 H 3.723885 3.382752 3.057507 2.085690 0.000000 16 H 4.243566 4.577982 2.895553 3.057507 1.819099 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044535 3.7284769 2.3603917 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8077734906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000054 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 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) = -231.650682201 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= 4.67D-02 5.30D-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= 2.23D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.74D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230690 -0.000821783 -0.019888629 2 6 0.001005816 0.000662705 -0.002978433 3 6 -0.000896521 -0.000258750 0.025321499 4 6 -0.000896521 -0.000258750 -0.025321499 5 6 0.001005816 0.000662705 0.002978433 6 6 -0.000230690 -0.000821783 0.019888629 7 1 0.000152562 -0.000179169 -0.001315676 8 1 -0.000336784 0.000375328 0.000627943 9 1 -0.000336784 0.000375328 -0.000627943 10 1 0.000280308 0.000248734 0.000438165 11 1 0.000152562 -0.000179169 0.001315676 12 1 0.000280308 0.000248734 -0.000438165 13 1 -0.000421690 0.000147490 0.003934141 14 1 0.000446999 -0.000174554 0.000694582 15 1 0.000446999 -0.000174554 -0.000694582 16 1 -0.000421690 0.000147490 -0.003934141 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321499 RMS 0.006670252 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 = 0.000003028 at pt 28 Maximum DWI gradient std dev = 0.003931929 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 2.90481 # 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 -0.721239 1.011643 0.833900 2 6 0 0.387572 0.156371 1.373630 3 6 0 0.361221 -1.156857 1.294513 4 6 0 0.361221 -1.156857 -1.294513 5 6 0 0.387572 0.156371 -1.373630 6 6 0 -0.721239 1.011643 -0.833900 7 1 0 -0.638944 2.034442 1.175950 8 1 0 1.310064 0.653137 1.616533 9 1 0 1.310064 0.653137 -1.616533 10 1 0 -1.685680 0.628369 -1.142848 11 1 0 -0.638944 2.034442 -1.175950 12 1 0 -1.685680 0.628369 1.142848 13 1 0 1.224977 -1.762769 1.491446 14 1 0 -0.538502 -1.686027 1.051334 15 1 0 -0.538502 -1.686027 -1.051334 16 1 0 1.224977 -1.762769 -1.491446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500753 0.000000 3 C 2.467037 1.315873 0.000000 4 C 3.225562 2.973929 2.589027 0.000000 5 C 2.614219 2.747261 2.973929 1.315873 0.000000 6 C 1.667800 2.614219 3.225562 2.467037 1.500753 7 H 1.081614 2.149411 3.346457 4.157873 3.328851 8 H 2.206180 1.075532 2.068835 3.556765 3.168414 9 H 3.203020 3.168414 3.556765 2.068835 1.075532 10 H 2.232617 3.294514 3.649324 2.720264 2.138789 11 H 2.256632 3.328851 4.157873 3.346457 2.149411 12 H 1.082819 2.138789 2.720264 3.649324 3.294514 13 H 3.452171 2.097195 1.073307 2.979056 3.548663 14 H 2.712581 2.087084 1.071755 2.567591 3.183158 15 H 3.296198 3.183158 2.567591 1.071755 2.087084 16 H 4.110030 3.548663 2.979056 1.073307 2.097195 6 7 8 9 10 6 C 0.000000 7 H 2.256632 0.000000 8 H 3.203020 2.429146 0.000000 9 H 2.206180 3.674861 3.233066 0.000000 10 H 1.082819 2.906807 4.072994 3.033064 0.000000 11 H 1.081614 2.351900 3.674861 2.429146 1.753224 12 H 2.232617 1.753224 3.033064 4.072994 2.285696 13 H 4.110030 4.241763 2.420638 3.937433 4.596626 14 H 3.296198 3.723911 3.034524 4.000800 3.389230 15 H 2.712581 4.337370 4.000800 3.034524 2.584729 16 H 3.452171 5.000802 3.937433 2.420638 3.782987 11 12 13 14 15 11 H 0.000000 12 H 2.906807 0.000000 13 H 5.000802 3.782987 0.000000 14 H 4.337370 2.584729 1.819188 0.000000 15 H 3.723911 3.389230 3.095396 2.102668 0.000000 16 H 4.241763 4.596626 2.982891 3.095396 1.819188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082800 3.7050718 2.3519070 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7415437081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000032 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 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) = -231.654616202 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= 4.66D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218435 -0.001059553 -0.013840271 2 6 0.000723863 0.000656169 -0.002164916 3 6 -0.000941786 0.000028760 0.023159519 4 6 -0.000941786 0.000028760 -0.023159519 5 6 0.000723863 0.000656169 0.002164916 6 6 0.000218435 -0.001059553 0.013840271 7 1 0.000153684 -0.000163542 -0.000937572 8 1 -0.000320600 0.000356458 0.000540394 9 1 -0.000320600 0.000356458 -0.000540394 10 1 0.000227098 0.000146780 0.000342530 11 1 0.000153684 -0.000163542 0.000937572 12 1 0.000227098 0.000146780 -0.000342530 13 1 -0.000467900 0.000268644 0.003775142 14 1 0.000407207 -0.000233717 0.000862531 15 1 0.000407207 -0.000233717 -0.000862531 16 1 -0.000467900 0.000268644 -0.003775142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023159519 RMS 0.005600465 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.004627111 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.19503 # 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 -0.720828 1.010436 0.821474 2 6 0 0.388253 0.157136 1.371816 3 6 0 0.360117 -1.156686 1.318902 4 6 0 0.360117 -1.156686 -1.318902 5 6 0 0.388253 0.157136 -1.371816 6 6 0 -0.720828 1.010436 -0.821474 7 1 0 -0.637055 2.032510 1.166021 8 1 0 1.306471 0.657566 1.623153 9 1 0 1.306471 0.657566 -1.623153 10 1 0 -1.683421 0.629492 -1.139361 11 1 0 -0.637055 2.032510 -1.166021 12 1 0 -1.683421 0.629492 1.139361 13 1 0 1.220297 -1.759717 1.539450 14 1 0 -0.534225 -1.689470 1.063188 15 1 0 -0.534225 -1.689470 -1.063188 16 1 0 1.220297 -1.759717 -1.539450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503682 0.000000 3 C 2.472305 1.315187 0.000000 4 C 3.232038 2.994475 2.637804 0.000000 5 C 2.601674 2.743632 2.994475 1.315187 0.000000 6 C 1.642949 2.601674 3.232038 2.472305 1.503682 7 H 1.081834 2.147239 3.344950 4.164152 3.317967 8 H 2.208427 1.075512 2.068735 3.583683 3.172286 9 H 3.195413 3.172286 3.583683 2.068735 1.075512 10 H 2.217336 3.289524 3.661904 2.720058 2.137520 11 H 2.236469 3.317967 4.164152 3.344950 2.147239 12 H 1.082938 2.137520 2.720058 3.661904 3.289524 13 H 3.457919 2.096359 1.073404 3.045280 3.583586 14 H 2.717120 2.087144 1.071960 2.599627 3.192204 15 H 3.297919 3.192204 2.599627 1.071960 2.087144 16 H 4.125006 3.583586 3.045280 1.073404 2.096359 6 7 8 9 10 6 C 0.000000 7 H 2.236469 0.000000 8 H 3.195413 2.424198 0.000000 9 H 2.208427 3.667050 3.246306 0.000000 10 H 1.082938 2.894500 4.070839 3.028911 0.000000 11 H 1.081834 2.332043 3.667050 2.424198 1.750443 12 H 2.217336 1.750443 3.028911 4.070839 2.278722 13 H 4.125006 4.239126 2.420266 3.981550 4.616918 14 H 3.297919 3.724820 3.034848 4.014121 3.398450 15 H 2.717120 4.339710 4.014121 3.034848 2.589217 16 H 3.457919 5.015009 3.981550 2.420266 3.781530 11 12 13 14 15 11 H 0.000000 12 H 2.894500 0.000000 13 H 5.015009 3.781530 0.000000 14 H 4.339710 2.589217 1.819370 0.000000 15 H 3.724820 3.398450 3.139587 2.126376 0.000000 16 H 4.239126 4.616918 3.078900 3.139587 1.819370 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144795 3.6717731 2.3400339 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5872576910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= 0.000006 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 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) = -231.657983042 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= 4.66D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459354 -0.001145146 -0.008695333 2 6 0.000587596 0.000532154 -0.001093733 3 6 -0.000940721 0.000278750 0.020946909 4 6 -0.000940721 0.000278750 -0.020946909 5 6 0.000587595 0.000532154 0.001093733 6 6 0.000459354 -0.001145146 0.008695333 7 1 0.000132619 -0.000144051 -0.000590179 8 1 -0.000270526 0.000314319 0.000450683 9 1 -0.000270526 0.000314319 -0.000450683 10 1 0.000174914 0.000054468 0.000221219 11 1 0.000132619 -0.000144051 0.000590179 12 1 0.000174914 0.000054468 -0.000221219 13 1 -0.000490027 0.000363700 0.003455702 14 1 0.000346791 -0.000254194 0.000989520 15 1 0.000346791 -0.000254194 -0.000989520 16 1 -0.000490027 0.000363700 -0.003455702 ------------------------------------------------------------------- Cartesian Forces: Max 0.020946909 RMS 0.004712634 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 = 0.000000889 at pt 26 Maximum DWI gradient std dev = 0.005436648 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 = 0.29015 NET REACTION COORDINATE UP TO THIS POINT = 3.48518 # 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 -0.720159 1.008977 0.812758 2 6 0 0.388937 0.157883 1.371127 3 6 0 0.358816 -1.156221 1.344427 4 6 0 0.358816 -1.156221 -1.344427 5 6 0 0.388937 0.157883 -1.371127 6 6 0 -0.720159 1.008977 -0.812758 7 1 0 -0.635311 2.030522 1.159123 8 1 0 1.303170 0.661969 1.629527 9 1 0 1.303170 0.661969 -1.629527 10 1 0 -1.681335 0.629623 -1.136961 11 1 0 -0.635311 2.030522 -1.159123 12 1 0 -1.681335 0.629623 1.136961 13 1 0 1.215102 -1.755329 1.589716 14 1 0 -0.530183 -1.693459 1.078572 15 1 0 -0.530183 -1.693459 -1.078572 16 1 0 1.215102 -1.755329 -1.589716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505401 0.000000 3 C 2.476881 1.314720 0.000000 4 C 3.241252 3.016953 2.688853 0.000000 5 C 2.593031 2.742255 3.016953 1.314720 0.000000 6 C 1.625516 2.593031 3.241252 2.476881 1.505401 7 H 1.081999 2.144949 3.343345 4.172694 3.310291 8 H 2.209386 1.075499 2.068551 3.611374 3.177083 9 H 3.190459 3.177083 3.611374 2.068551 1.075499 10 H 2.206620 3.286194 3.675423 2.719282 2.136211 11 H 2.222401 3.310291 4.172694 3.343345 2.144949 12 H 1.082994 2.136211 2.719282 3.675423 3.286194 13 H 3.462700 2.095402 1.073464 3.114699 3.620707 14 H 2.722114 2.087542 1.072204 2.636260 3.205195 15 H 3.303994 3.205195 2.636260 1.072204 2.087542 16 H 4.142283 3.620707 3.114699 1.073464 2.095402 6 7 8 9 10 6 C 0.000000 7 H 2.222401 0.000000 8 H 3.190459 2.419075 0.000000 9 H 2.209386 3.661586 3.259054 0.000000 10 H 1.082994 2.885946 4.069616 3.025052 0.000000 11 H 1.081999 2.318246 3.661586 2.419075 1.748478 12 H 2.206620 1.748478 3.025052 4.069616 2.273922 13 H 4.142283 4.235813 2.419230 4.026737 4.638115 14 H 3.303994 3.726335 3.035255 4.030264 3.410344 15 H 2.722114 4.345844 4.030264 3.035255 2.593312 16 H 3.462700 5.031184 4.026737 2.419230 3.779197 11 12 13 14 15 11 H 0.000000 12 H 2.885946 0.000000 13 H 5.031184 3.779197 0.000000 14 H 4.345844 2.593312 1.819647 0.000000 15 H 3.726335 3.410344 3.188982 2.157144 0.000000 16 H 4.235813 4.638115 3.179432 3.188982 1.819647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226411 3.6288374 2.3247286 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3299000245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000026 0.000122 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 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) = -231.660877123 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= 4.66D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546877 -0.001142291 -0.005033627 2 6 0.000543216 0.000377960 0.000020922 3 6 -0.000907898 0.000469916 0.018764781 4 6 -0.000907898 0.000469916 -0.018764781 5 6 0.000543216 0.000377960 -0.000020922 6 6 0.000546877 -0.001142291 0.005033627 7 1 0.000096143 -0.000124115 -0.000334861 8 1 -0.000201727 0.000263290 0.000368944 9 1 -0.000201727 0.000263290 -0.000368944 10 1 0.000132088 -0.000016803 0.000122387 11 1 0.000096143 -0.000124115 0.000334861 12 1 0.000132088 -0.000016803 -0.000122387 13 1 -0.000478457 0.000411347 0.003035610 14 1 0.000269757 -0.000239304 0.001071237 15 1 0.000269757 -0.000239304 -0.001071237 16 1 -0.000478457 0.000411347 -0.003035610 ------------------------------------------------------------------- Cartesian Forces: Max 0.018764781 RMS 0.004040668 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 = 0.000000173 at pt 21 Maximum DWI gradient std dev = 0.006144885 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 = 0.29021 NET REACTION COORDINATE UP TO THIS POINT = 3.77540 # 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 -0.719329 1.007313 0.807070 2 6 0 0.389696 0.158566 1.371861 3 6 0 0.357352 -1.155464 1.370638 4 6 0 0.357352 -1.155464 -1.370638 5 6 0 0.389696 0.158566 -1.371861 6 6 0 -0.719329 1.007313 -0.807070 7 1 0 -0.633994 2.028517 1.154739 8 1 0 1.300498 0.666139 1.635499 9 1 0 1.300498 0.666139 -1.635499 10 1 0 -1.679426 0.628794 -1.135509 11 1 0 -0.633994 2.028517 -1.154739 12 1 0 -1.679426 0.628794 1.135509 13 1 0 1.209651 -1.749942 1.639981 14 1 0 -0.526776 -1.697513 1.097323 15 1 0 -0.526776 -1.697513 -1.097323 16 1 0 1.209651 -1.749942 -1.639981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506418 0.000000 3 C 2.480818 1.314429 0.000000 4 C 3.252577 3.041220 2.741275 0.000000 5 C 2.588059 2.743722 3.041220 1.314429 0.000000 6 C 1.614140 2.588059 3.252577 2.480818 1.506418 7 H 1.082133 2.142848 3.341723 4.183064 3.305808 8 H 2.209614 1.075498 2.068312 3.639316 3.182987 9 H 3.187827 3.182987 3.639316 2.068312 1.075498 10 H 2.199699 3.284704 3.689555 2.717965 2.135004 11 H 2.213331 3.305808 4.183064 3.341723 2.142848 12 H 1.083021 2.135004 2.717965 3.689555 3.284704 13 H 3.466578 2.094425 1.073482 3.184909 3.658678 14 H 2.727162 2.088138 1.072474 2.677000 3.222084 15 H 3.313590 3.222084 2.677000 1.072474 2.088138 16 H 4.160707 3.658678 3.184909 1.073482 2.094425 6 7 8 9 10 6 C 0.000000 7 H 2.213331 0.000000 8 H 3.187827 2.414427 0.000000 9 H 2.209614 3.658381 3.270997 0.000000 10 H 1.083021 2.880518 4.069376 3.021809 0.000000 11 H 1.082133 2.309477 3.658381 2.414427 1.747147 12 H 2.199699 1.747147 3.021809 4.069376 2.271017 13 H 4.160707 4.232167 2.417793 4.071176 4.659238 14 H 3.313590 3.728015 3.035691 4.048963 3.424303 15 H 2.727162 4.355064 4.048963 3.035691 2.596491 16 H 3.466578 5.048390 4.071176 2.417793 3.776195 11 12 13 14 15 11 H 0.000000 12 H 2.880518 0.000000 13 H 5.048390 3.776195 0.000000 14 H 4.355064 2.596491 1.820002 0.000000 15 H 3.728015 3.424303 3.242031 2.194646 0.000000 16 H 4.232167 4.659238 3.279963 3.242031 1.820002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323287 3.5782770 2.3066173 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9796488405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000062 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 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) = -231.663391152 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= 4.65D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559495 -0.001120130 -0.002811188 2 6 0.000531219 0.000254682 0.000954960 3 6 -0.000866923 0.000611352 0.016685484 4 6 -0.000866923 0.000611352 -0.016685484 5 6 0.000531219 0.000254682 -0.000954960 6 6 0.000559495 -0.001120130 0.002811188 7 1 0.000056174 -0.000107918 -0.000181421 8 1 -0.000133431 0.000215730 0.000298789 9 1 -0.000133431 0.000215730 -0.000298789 10 1 0.000102152 -0.000064589 0.000064628 11 1 0.000056174 -0.000107918 0.000181421 12 1 0.000102152 -0.000064589 -0.000064628 13 1 -0.000436231 0.000411200 0.002590460 14 1 0.000187545 -0.000200326 0.001106541 15 1 0.000187545 -0.000200326 -0.001106541 16 1 -0.000436231 0.000411200 -0.002590460 ------------------------------------------------------------------- Cartesian Forces: Max 0.016685484 RMS 0.003528750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006519824 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 4.06575 # 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 -0.718385 1.005433 0.803427 2 6 0 0.390558 0.159195 1.374021 3 6 0 0.355747 -1.154420 1.397189 4 6 0 0.355747 -1.154420 -1.397189 5 6 0 0.390558 0.159195 -1.374021 6 6 0 -0.718385 1.005433 -0.803427 7 1 0 -0.633246 2.026475 1.151985 8 1 0 1.298592 0.670020 1.640963 9 1 0 1.298592 0.670020 -1.640963 10 1 0 -1.677644 0.627120 -1.134603 11 1 0 -0.633246 2.026475 -1.151985 12 1 0 -1.677644 0.627120 1.134603 13 1 0 1.204157 -1.743952 1.688733 14 1 0 -0.524300 -1.701210 1.119085 15 1 0 -0.524300 -1.701210 -1.119085 16 1 0 1.204157 -1.743952 -1.688733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.484206 1.314280 0.000000 4 C 3.265185 3.066985 2.794377 0.000000 5 C 2.585953 2.748042 3.066985 1.314280 0.000000 6 C 1.606854 2.585953 3.265185 2.484206 1.507134 7 H 1.082251 2.141077 3.340108 4.194578 3.303879 8 H 2.209562 1.075512 2.068082 3.667138 3.189921 9 H 3.186807 3.189921 3.667138 2.068082 1.075512 10 H 2.195281 3.284754 3.703854 2.716159 2.133949 11 H 2.207580 3.303879 4.194578 3.340108 2.141077 12 H 1.083041 2.133949 2.716159 3.703854 3.284754 13 H 3.469735 2.093551 1.073474 3.254268 3.696536 14 H 2.731891 2.088794 1.072755 2.721230 3.242475 15 H 3.325603 3.242475 2.721230 1.072755 2.088794 16 H 4.179253 3.696536 3.254268 1.073474 2.093551 6 7 8 9 10 6 C 0.000000 7 H 2.207580 0.000000 8 H 3.186807 2.410615 0.000000 9 H 2.209562 3.656846 3.281925 0.000000 10 H 1.083041 2.877055 4.069839 3.019309 0.000000 11 H 1.082251 2.303971 3.656846 2.410615 1.746214 12 H 2.195281 1.746214 3.019309 4.069839 2.269205 13 H 4.179253 4.228507 2.416292 4.113764 4.679529 14 H 3.325603 3.729421 3.036120 4.069832 3.439539 15 H 2.731891 4.366378 4.069832 3.036120 2.598377 16 H 3.469735 5.065753 4.113764 2.416292 3.772774 11 12 13 14 15 11 H 0.000000 12 H 2.877055 0.000000 13 H 5.065753 3.772774 0.000000 14 H 4.366378 2.598377 1.820410 0.000000 15 H 3.729421 3.439539 3.297459 2.238170 0.000000 16 H 4.228507 4.679529 3.377467 3.297459 1.820410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433742 3.5226680 2.2866135 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5624772226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000098 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 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) = -231.665591867 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= 4.64D-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= 2.29D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549996 -0.001111934 -0.001593517 2 6 0.000520307 0.000176479 0.001587138 3 6 -0.000831543 0.000720129 0.014754362 4 6 -0.000831543 0.000720129 -0.014754362 5 6 0.000520307 0.000176479 -0.001587138 6 6 0.000549996 -0.001111934 0.001593517 7 1 0.000021973 -0.000096973 -0.000102331 8 1 -0.000077109 0.000176421 0.000237236 9 1 -0.000077109 0.000176421 -0.000237236 10 1 0.000083077 -0.000094234 0.000039492 11 1 0.000021973 -0.000096973 0.000102331 12 1 0.000083077 -0.000094234 -0.000039492 13 1 -0.000378569 0.000381132 0.002176441 14 1 0.000111868 -0.000151020 0.001101799 15 1 0.000111868 -0.000151020 -0.001101799 16 1 -0.000378569 0.000381132 -0.002176441 ------------------------------------------------------------------- Cartesian Forces: Max 0.014754362 RMS 0.003110507 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 = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006499991 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.35621 # 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 -0.717337 1.003292 0.801022 2 6 0 0.391529 0.159800 1.377387 3 6 0 0.354001 -1.153078 1.423876 4 6 0 0.354001 -1.153078 -1.423876 5 6 0 0.391529 0.159800 -1.377387 6 6 0 -0.717337 1.003292 -0.801022 7 1 0 -0.633077 2.024339 1.150117 8 1 0 1.297463 0.673640 1.645781 9 1 0 1.297463 0.673640 -1.645781 10 1 0 -1.675919 0.624698 -1.133893 11 1 0 -0.633077 2.024339 -1.150117 12 1 0 -1.675919 0.624698 1.133893 13 1 0 1.198741 -1.737648 1.735327 14 1 0 -0.522907 -1.704268 1.143474 15 1 0 -0.522907 -1.704268 -1.143474 16 1 0 1.198741 -1.737648 -1.735327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507733 0.000000 3 C 2.487096 1.314237 0.000000 4 C 3.278394 3.093886 2.847752 0.000000 5 C 2.585832 2.754773 3.093886 1.314237 0.000000 6 C 1.602044 2.585832 3.278394 2.487096 1.507733 7 H 1.082360 2.139621 3.338450 4.206631 3.303725 8 H 2.209459 1.075539 2.067912 3.694566 3.197545 9 H 3.186681 3.197545 3.694566 2.067912 1.075539 10 H 2.192284 3.285879 3.717963 2.713882 2.133017 11 H 2.203765 3.303725 4.206631 3.338450 2.139621 12 H 1.083059 2.133017 2.713882 3.717963 3.285879 13 H 3.472324 2.092850 1.073457 3.322028 3.733749 14 H 2.736048 2.089416 1.073035 2.768405 3.265835 15 H 3.339124 3.265835 2.768405 1.073035 2.089416 16 H 4.197282 3.733749 3.322028 1.073457 2.092850 6 7 8 9 10 6 C 0.000000 7 H 2.203765 0.000000 8 H 3.186681 2.407708 0.000000 9 H 2.209459 3.656286 3.291563 0.000000 10 H 1.083059 2.874581 4.070625 3.017520 0.000000 11 H 1.082360 2.300235 3.656286 2.407708 1.745502 12 H 2.192284 1.745502 3.017520 4.070625 2.267786 13 H 4.197282 4.224994 2.414968 4.154028 4.698593 14 H 3.339124 3.730241 3.036528 4.092449 3.455419 15 H 2.736048 4.378951 4.092449 3.036528 2.598771 16 H 3.472324 5.082705 4.154028 2.414968 3.769095 11 12 13 14 15 11 H 0.000000 12 H 2.874581 0.000000 13 H 5.082705 3.769095 0.000000 14 H 4.378951 2.598771 1.820845 0.000000 15 H 3.730241 3.455419 3.354501 2.286948 0.000000 16 H 4.224994 4.698593 3.470653 3.354501 1.820845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558531 3.4642254 2.2655611 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1060559556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000134 0.000096 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 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) = -231.667524586 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= 4.64D-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= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533121 -0.001114149 -0.000947181 2 6 0.000506734 0.000129109 0.001910818 3 6 -0.000802948 0.000804948 0.012994465 4 6 -0.000802948 0.000804948 -0.012994465 5 6 0.000506734 0.000129109 -0.001910818 6 6 0.000533121 -0.001114149 0.000947181 7 1 -0.000003343 -0.000090309 -0.000064605 8 1 -0.000034135 0.000144315 0.000179296 9 1 -0.000034135 0.000144315 -0.000179296 10 1 0.000071149 -0.000112318 0.000031130 11 1 -0.000003343 -0.000090309 0.000064605 12 1 0.000071149 -0.000112318 -0.000031130 13 1 -0.000319751 0.000340083 0.001818443 14 1 0.000049172 -0.000101679 0.001068428 15 1 0.000049172 -0.000101679 -0.001068428 16 1 -0.000319751 0.000340083 -0.001818443 ------------------------------------------------------------------- Cartesian Forces: Max 0.012994465 RMS 0.002748183 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006260299 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 4.64673 # 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 -0.716193 1.000853 0.799349 2 6 0 0.392620 0.160404 1.381630 3 6 0 0.352105 -1.151425 1.450594 4 6 0 0.352105 -1.151425 -1.450594 5 6 0 0.392620 0.160404 -1.381630 6 6 0 -0.716193 1.000853 -0.799349 7 1 0 -0.633437 2.022051 1.148685 8 1 0 1.297102 0.677022 1.649721 9 1 0 1.297102 0.677022 -1.649721 10 1 0 -1.674190 0.621579 -1.133192 11 1 0 -0.633437 2.022051 -1.148685 12 1 0 -1.674190 0.621579 1.133192 13 1 0 1.193456 -1.731178 1.779659 14 1 0 -0.522649 -1.706544 1.170188 15 1 0 -0.522649 -1.706544 -1.170188 16 1 0 1.193456 -1.731178 -1.779659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508267 0.000000 3 C 2.489514 1.314265 0.000000 4 C 3.291778 3.121543 2.901188 0.000000 5 C 2.586984 2.763259 3.121543 1.314265 0.000000 6 C 1.598698 2.586984 3.291778 2.489514 1.508267 7 H 1.082464 2.138407 3.336674 4.218826 3.304696 8 H 2.209379 1.075572 2.067822 3.721316 3.205319 9 H 3.186874 3.205319 3.721316 2.067822 1.075572 10 H 2.190051 3.287661 3.731671 2.711118 2.132160 11 H 2.201029 3.304696 4.218826 3.336674 2.138407 12 H 1.083078 2.132160 2.711118 3.731671 3.287661 13 H 3.474444 2.092331 1.073438 3.387997 3.770036 14 H 2.739522 2.089957 1.073303 2.818129 3.291654 15 H 3.353586 3.291654 2.818129 1.073303 2.089957 16 H 4.214503 3.770036 3.387997 1.073438 2.092331 6 7 8 9 10 6 C 0.000000 7 H 2.201029 0.000000 8 H 3.186874 2.405644 0.000000 9 H 2.209379 3.656113 3.299442 0.000000 10 H 1.083078 2.872533 4.071395 3.016364 0.000000 11 H 1.082464 2.297370 3.656113 2.405644 1.744914 12 H 2.190051 1.744914 3.016364 4.071395 2.266384 13 H 4.214503 4.221658 2.413929 4.191756 4.716308 14 H 3.353586 3.730302 3.036911 4.116402 3.471565 15 H 2.739522 4.392251 4.116402 3.036911 2.597609 16 H 3.474444 5.098967 4.191756 2.413929 3.765207 11 12 13 14 15 11 H 0.000000 12 H 2.872533 0.000000 13 H 5.098967 3.765207 0.000000 14 H 4.392251 2.597609 1.821285 0.000000 15 H 3.730302 3.471565 3.412803 2.340377 0.000000 16 H 4.221658 4.716308 3.559319 3.412803 1.821285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5698859 3.4045723 2.2441025 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6323287055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000165 0.000091 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 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) = -231.669223323 A.U. after 10 cycles NFock= 10 Conv=0.53D-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= 4.63D-02 4.82D-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= 2.28D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.50D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505515 -0.001110677 -0.000593945 2 6 0.000495945 0.000093814 0.001982805 3 6 -0.000776832 0.000867908 0.011414532 4 6 -0.000776832 0.000867908 -0.011414532 5 6 0.000495945 0.000093814 -0.001982805 6 6 0.000505515 -0.001110677 0.000593945 7 1 -0.000020722 -0.000086118 -0.000045903 8 1 -0.000001330 0.000116620 0.000121310 9 1 -0.000001330 0.000116620 -0.000121310 10 1 0.000063291 -0.000123169 0.000028496 11 1 -0.000020722 -0.000086118 0.000045903 12 1 0.000063291 -0.000123169 -0.000028496 13 1 -0.000266594 0.000299025 0.001519052 14 1 0.000000726 -0.000057403 0.001018565 15 1 0.000000726 -0.000057403 -0.001018565 16 1 -0.000266594 0.000299025 -0.001519052 ------------------------------------------------------------------- Cartesian Forces: Max 0.011414532 RMS 0.002425932 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006008122 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 4.93727 # 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 -0.714978 0.998105 0.798124 2 6 0 0.393851 0.161009 1.386392 3 6 0 0.350048 -1.149451 1.477292 4 6 0 0.350048 -1.149451 -1.477292 5 6 0 0.393851 0.161009 -1.386392 6 6 0 -0.714978 0.998105 -0.798124 7 1 0 -0.634269 2.019566 1.147477 8 1 0 1.297536 0.680153 1.652434 9 1 0 1.297536 0.680153 -1.652434 10 1 0 -1.672419 0.617790 -1.132442 11 1 0 -0.634269 2.019566 -1.147477 12 1 0 -1.672419 0.617790 1.132442 13 1 0 1.188331 -1.724599 1.821847 14 1 0 -0.523537 -1.707975 1.199057 15 1 0 -0.523537 -1.707975 -1.199057 16 1 0 1.188331 -1.724599 -1.821847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508738 0.000000 3 C 2.491494 1.314339 0.000000 4 C 3.305117 3.149589 2.954584 0.000000 5 C 2.588889 2.772785 3.149589 1.314339 0.000000 6 C 1.596249 2.588889 3.305117 2.491494 1.508738 7 H 1.082563 2.137369 3.334715 4.230952 3.306321 8 H 2.209333 1.075609 2.067815 3.747048 3.212573 9 H 3.186933 3.212573 3.747048 2.067815 1.075609 10 H 2.188246 3.289779 3.744893 2.707847 2.131340 11 H 2.198923 3.306321 4.230952 3.334715 2.137369 12 H 1.083098 2.131340 2.707847 3.744893 3.289779 13 H 3.476163 2.091970 1.073421 3.452221 3.805196 14 H 2.742311 2.090406 1.073552 2.870181 3.319526 15 H 3.368717 3.319526 2.870181 1.073552 2.090406 16 H 4.230833 3.805196 3.452221 1.073421 2.091970 6 7 8 9 10 6 C 0.000000 7 H 2.198923 0.000000 8 H 3.186933 2.404346 0.000000 9 H 2.209333 3.655872 3.304869 0.000000 10 H 1.083098 2.870673 4.071862 3.015777 0.000000 11 H 1.082563 2.294953 3.655872 2.404346 1.744407 12 H 2.188246 1.744407 3.015777 4.071862 2.264885 13 H 4.230833 4.218462 2.413184 4.226747 4.732705 14 H 3.368717 3.729543 3.037271 4.141312 3.487836 15 H 2.742311 4.406024 4.141312 3.037271 2.594909 16 H 3.476163 5.114443 4.226747 2.413184 3.761111 11 12 13 14 15 11 H 0.000000 12 H 2.870673 0.000000 13 H 5.114443 3.761111 0.000000 14 H 4.406024 2.594909 1.821712 0.000000 15 H 3.729543 3.487836 3.472265 2.398113 0.000000 16 H 4.218462 4.732705 3.643694 3.472265 1.821712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855076 3.3448421 2.2226876 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1564150755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000190 0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 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) = -231.670716390 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= 4.62D-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= 2.27D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.41D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463551 -0.001090704 -0.000389087 2 6 0.000490990 0.000057869 0.001876266 3 6 -0.000749208 0.000911041 0.010012949 4 6 -0.000749208 0.000911041 -0.010012949 5 6 0.000490990 0.000057869 -0.001876266 6 6 0.000463551 -0.001090703 0.000389087 7 1 -0.000032167 -0.000082902 -0.000034938 8 1 0.000024395 0.000090943 0.000061800 9 1 0.000024395 0.000090943 -0.000061800 10 1 0.000057469 -0.000128969 0.000026615 11 1 -0.000032167 -0.000082902 0.000034938 12 1 0.000057469 -0.000128969 -0.000026615 13 1 -0.000220196 0.000262026 0.001270972 14 1 -0.000034834 -0.000019305 0.000962212 15 1 -0.000034834 -0.000019305 -0.000962212 16 1 -0.000220196 0.000262026 -0.001270972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010012949 RMS 0.002137693 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005876025 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 5.22783 # 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 -0.713734 0.995062 0.797191 2 6 0 0.395254 0.161598 1.391327 3 6 0 0.347828 -1.147147 1.503948 4 6 0 0.347828 -1.147147 -1.503948 5 6 0 0.395254 0.161598 -1.391327 6 6 0 -0.713734 0.995062 -0.797191 7 1 0 -0.635523 2.016862 1.146416 8 1 0 1.298838 0.682976 1.653475 9 1 0 1.298838 0.682976 -1.653475 10 1 0 -1.670588 0.613350 -1.131657 11 1 0 -0.635523 2.016862 -1.146416 12 1 0 -1.670588 0.613350 1.131657 13 1 0 1.183407 -1.717922 1.862026 14 1 0 -0.525573 -1.708533 1.230043 15 1 0 -0.525573 -1.708533 -1.230043 16 1 0 1.183407 -1.717922 -1.862026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509143 0.000000 3 C 2.493086 1.314438 0.000000 4 C 3.318315 3.177685 3.007896 0.000000 5 C 2.591163 2.782653 3.177685 1.314438 0.000000 6 C 1.594382 2.591163 3.318315 2.493086 1.509143 7 H 1.082660 2.136466 3.332531 4.242920 3.308269 8 H 2.209313 1.075649 2.067880 3.771351 3.218558 9 H 3.186472 3.218558 3.771351 2.067880 1.075649 10 H 2.186717 3.291995 3.757628 2.704063 2.130542 11 H 2.197226 3.308269 4.242920 3.332531 2.136466 12 H 1.083116 2.130542 2.704063 3.757628 3.291995 13 H 3.477542 2.091732 1.073404 3.514792 3.839022 14 H 2.744483 2.090771 1.073782 2.924499 3.349163 15 H 3.384451 3.349163 2.924499 1.073782 2.090771 16 H 4.246277 3.839022 3.514792 1.073404 2.091732 6 7 8 9 10 6 C 0.000000 7 H 2.197226 0.000000 8 H 3.186472 2.403771 0.000000 9 H 2.209313 3.655187 3.306949 0.000000 10 H 1.083116 2.868941 4.071768 3.015731 0.000000 11 H 1.082660 2.292833 3.655187 2.403771 1.743968 12 H 2.186717 1.743968 3.015731 4.071768 2.263314 13 H 4.246277 4.215356 2.412702 4.258684 4.747869 14 H 3.384451 3.727956 3.037612 4.166829 3.504259 15 H 2.744483 4.420206 4.166829 3.037612 2.590730 16 H 3.477542 5.129118 4.258684 2.412702 3.756802 11 12 13 14 15 11 H 0.000000 12 H 2.868941 0.000000 13 H 5.129118 3.756802 0.000000 14 H 4.420206 2.590730 1.822115 0.000000 15 H 3.727956 3.504259 3.532930 2.460086 0.000000 16 H 4.215356 4.747869 3.724053 3.532930 1.822115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026533 3.2858427 2.2016325 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6883723322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000208 0.000075 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 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) = -231.672028866 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= 4.62D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408424 -0.001052436 -0.000263450 2 6 0.000491124 0.000015544 0.001657094 3 6 -0.000718479 0.000938558 0.008780979 4 6 -0.000718479 0.000938558 -0.008780979 5 6 0.000491124 0.000015544 -0.001657094 6 6 0.000408425 -0.001052436 0.000263450 7 1 -0.000039334 -0.000079817 -0.000027047 8 1 0.000044510 0.000065601 0.000001120 9 1 0.000044510 0.000065601 -0.000001120 10 1 0.000052546 -0.000130854 0.000024006 11 1 -0.000039334 -0.000079817 0.000027047 12 1 0.000052546 -0.000130854 -0.000024006 13 1 -0.000179437 0.000229710 0.001065022 14 1 -0.000059354 0.000013693 0.000906212 15 1 -0.000059354 0.000013693 -0.000906212 16 1 -0.000179437 0.000229710 -0.001065022 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780979 RMS 0.001880974 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 = 0.005955653 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 5.51839 # 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 -0.712512 0.991750 0.796457 2 6 0 0.396858 0.162139 1.396107 3 6 0 0.345450 -1.144507 1.530547 4 6 0 0.345450 -1.144507 -1.530547 5 6 0 0.396858 0.162139 -1.396107 6 6 0 -0.712512 0.991750 -0.796457 7 1 0 -0.637155 2.013931 1.145490 8 1 0 1.301106 0.685396 1.652335 9 1 0 1.301106 0.685396 -1.652335 10 1 0 -1.668701 0.608290 -1.130877 11 1 0 -0.637155 2.013931 -1.145490 12 1 0 -1.668701 0.608290 1.130877 13 1 0 1.178749 -1.711144 1.900274 14 1 0 -0.528767 -1.708186 1.263214 15 1 0 -0.528767 -1.708186 -1.263214 16 1 0 1.178749 -1.711144 -1.900274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509482 0.000000 3 C 2.494347 1.314550 0.000000 4 C 3.331341 3.205507 3.061095 0.000000 5 C 2.593510 2.792215 3.205507 1.314550 0.000000 6 C 1.592915 2.593510 3.331341 2.494347 1.509482 7 H 1.082754 2.135679 3.330092 4.254694 3.310292 8 H 2.209307 1.075693 2.068008 3.793753 3.222493 9 H 3.185137 3.222493 3.793753 2.068008 1.075693 10 H 2.185396 3.294121 3.769918 2.699785 2.129772 11 H 2.195835 3.310292 4.254694 3.330092 2.135679 12 H 1.083132 2.129772 2.699785 3.769918 3.294121 13 H 3.478637 2.091585 1.073388 3.575751 3.871262 14 H 2.746139 2.091066 1.073991 2.981122 3.380368 15 H 3.400833 3.380368 2.981122 1.073991 2.091066 16 H 4.260853 3.871262 3.575751 1.073388 2.091585 6 7 8 9 10 6 C 0.000000 7 H 2.195835 0.000000 8 H 3.185137 2.403904 0.000000 9 H 2.209307 3.653722 3.304670 0.000000 10 H 1.083132 2.867361 4.070868 3.016226 0.000000 11 H 1.082754 2.290980 3.653722 2.403904 1.743596 12 H 2.185396 1.743596 3.016226 4.070868 2.261754 13 H 4.260853 4.212290 2.412436 4.287120 4.761892 14 H 3.400833 3.725555 3.037941 4.192623 3.520963 15 H 2.746139 4.434834 4.192623 3.037941 2.585154 16 H 3.478637 5.142992 4.287120 2.412436 3.752295 11 12 13 14 15 11 H 0.000000 12 H 2.867361 0.000000 13 H 5.142992 3.752295 0.000000 14 H 4.434834 2.585154 1.822489 0.000000 15 H 3.725555 3.520963 3.594895 2.526427 0.000000 16 H 4.212290 4.761892 3.800548 3.594895 1.822489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6211987 3.2281874 2.1811759 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2353157974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000218 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 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) = -231.673183806 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= 4.61D-02 4.87D-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= 2.25D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.47D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344579 -0.000999774 -0.000183595 2 6 0.000494160 -0.000034182 0.001377237 3 6 -0.000685078 0.000955646 0.007706283 4 6 -0.000685078 0.000955646 -0.007706283 5 6 0.000494160 -0.000034182 -0.001377237 6 6 0.000344579 -0.000999773 0.000183595 7 1 -0.000043375 -0.000076534 -0.000020588 8 1 0.000058992 0.000039392 -0.000059180 9 1 0.000058992 0.000039392 0.000059180 10 1 0.000048015 -0.000129657 0.000020565 11 1 -0.000043375 -0.000076534 0.000020588 12 1 0.000048015 -0.000129657 -0.000020565 13 1 -0.000143209 0.000201549 0.000893439 14 1 -0.000074085 0.000043560 0.000854396 15 1 -0.000074085 0.000043560 -0.000854396 16 1 -0.000143209 0.000201549 -0.000893439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706283 RMS 0.001654495 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 = 0.006371260 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 5.80895 # 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 -0.711366 0.988207 0.795863 2 6 0 0.398686 0.162590 1.400439 3 6 0 0.342926 -1.141522 1.557061 4 6 0 0.342926 -1.141522 -1.557061 5 6 0 0.398686 0.162590 -1.400439 6 6 0 -0.711366 0.988207 -0.795863 7 1 0 -0.639119 2.010774 1.144707 8 1 0 1.304437 0.687282 1.648504 9 1 0 1.304437 0.687282 -1.648504 10 1 0 -1.666773 0.602652 -1.130152 11 1 0 -0.639119 2.010774 -1.144707 12 1 0 -1.666773 0.602652 1.130152 13 1 0 1.174437 -1.704260 1.936591 14 1 0 -0.533124 -1.706884 1.298675 15 1 0 -0.533124 -1.706884 -1.298675 16 1 0 1.174437 -1.704260 -1.936591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509759 0.000000 3 C 2.495335 1.314666 0.000000 4 C 3.344178 3.232742 3.114122 0.000000 5 C 2.595689 2.800878 3.232742 1.314666 0.000000 6 C 1.591725 2.595689 3.344178 2.495335 1.509759 7 H 1.082847 2.135000 3.327374 4.266255 3.312189 8 H 2.209301 1.075742 2.068184 3.813747 3.223622 9 H 3.182600 3.223622 3.813747 2.068184 1.075742 10 H 2.184259 3.296008 3.781818 2.695048 2.129044 11 H 2.194693 3.312189 4.266255 3.327374 2.135000 12 H 1.083145 2.129044 2.695048 3.781818 3.296008 13 H 3.479496 2.091502 1.073373 3.635064 3.901627 14 H 2.747381 2.091306 1.074180 3.040119 3.412978 15 H 3.417948 3.412978 3.040119 1.074180 2.091306 16 H 4.274569 3.901627 3.635064 1.073373 2.091502 6 7 8 9 10 6 C 0.000000 7 H 2.194693 0.000000 8 H 3.182600 2.404756 0.000000 9 H 2.209301 3.651174 3.297007 0.000000 10 H 1.083145 2.865984 4.068928 3.017273 0.000000 11 H 1.082847 2.289415 3.651174 2.404756 1.743299 12 H 2.184259 1.743299 3.017273 4.068928 2.260304 13 H 4.274569 4.209222 2.412337 4.311529 4.774854 14 H 3.417948 3.722354 3.038263 4.218355 3.538123 15 H 2.747381 4.449981 4.218355 3.038263 2.578277 16 H 3.479496 5.156052 4.311529 2.412337 3.747621 11 12 13 14 15 11 H 0.000000 12 H 2.865984 0.000000 13 H 5.156052 3.747621 0.000000 14 H 4.449981 2.578277 1.822831 0.000000 15 H 3.722354 3.538123 3.658240 2.597349 0.000000 16 H 4.209222 4.774854 3.873183 3.658240 1.822831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410029 3.1723738 2.1615139 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8028733553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000219 0.000053 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 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) = -231.674202847 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=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= 4.59D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277399 -0.000938475 -0.000132072 2 6 0.000498108 -0.000089897 0.001075581 3 6 -0.000650394 0.000966865 0.006775632 4 6 -0.000650394 0.000966864 -0.006775632 5 6 0.000498108 -0.000089897 -0.001075581 6 6 0.000277399 -0.000938475 0.000132072 7 1 -0.000045107 -0.000072980 -0.000015070 8 1 0.000066886 0.000011458 -0.000116936 9 1 0.000066886 0.000011458 0.000116936 10 1 0.000043742 -0.000126135 0.000016576 11 1 -0.000045107 -0.000072980 0.000015070 12 1 0.000043742 -0.000126135 -0.000016576 13 1 -0.000111135 0.000176842 0.000750413 14 1 -0.000079499 0.000072323 0.000808312 15 1 -0.000079499 0.000072323 -0.000808312 16 1 -0.000111135 0.000176842 -0.000750413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775632 RMS 0.001457321 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 = 0.007339332 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 6.09949 # 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 -0.710345 0.984469 0.795365 2 6 0 0.400751 0.162903 1.404067 3 6 0 0.340279 -1.138180 1.583437 4 6 0 0.340279 -1.138180 -1.583437 5 6 0 0.400751 0.162903 -1.404067 6 6 0 -0.710345 0.984469 -0.795365 7 1 0 -0.641360 2.007403 1.144085 8 1 0 1.308889 0.688483 1.641540 9 1 0 1.308889 0.688483 -1.641540 10 1 0 -1.664827 0.596500 -1.129532 11 1 0 -0.641360 2.007403 -1.144085 12 1 0 -1.664827 0.596500 1.129532 13 1 0 1.170553 -1.697280 1.970931 14 1 0 -0.538626 -1.704552 1.336502 15 1 0 -0.538626 -1.704552 -1.336502 16 1 0 1.170553 -1.697280 -1.970931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509975 0.000000 3 C 2.496099 1.314781 0.000000 4 C 3.356807 3.259088 3.166875 0.000000 5 C 2.597500 2.808134 3.259088 1.314781 0.000000 6 C 1.590731 2.597500 3.356807 2.496099 1.509975 7 H 1.082939 2.134424 3.324356 4.277580 3.313798 8 H 2.209281 1.075798 2.068400 3.830846 3.221284 9 H 3.178587 3.221284 3.830846 2.068400 1.075798 10 H 2.183297 3.297536 3.793385 2.689906 2.128377 11 H 2.193768 3.313798 4.277580 3.324356 2.134424 12 H 1.083155 2.128377 2.689906 3.793385 3.297536 13 H 3.480159 2.091461 1.073358 3.692626 3.929821 14 H 2.748299 2.091502 1.074350 3.101499 3.446816 15 H 3.435867 3.446816 3.101499 1.074350 2.091502 16 H 4.287418 3.929821 3.692626 1.073358 2.091461 6 7 8 9 10 6 C 0.000000 7 H 2.193768 0.000000 8 H 3.178587 2.406342 0.000000 9 H 2.209281 3.647290 3.283080 0.000000 10 H 1.083155 2.864868 4.065745 3.018873 0.000000 11 H 1.082939 2.288169 3.647290 2.406342 1.743085 12 H 2.183297 1.743085 3.018873 4.065745 2.259065 13 H 4.287418 4.206112 2.412364 4.331391 4.786823 14 H 3.435867 3.718358 3.038581 4.243661 3.555909 15 H 2.748299 4.465700 4.243661 3.038581 2.570214 16 H 3.480159 5.168271 4.331391 2.412364 3.742827 11 12 13 14 15 11 H 0.000000 12 H 2.864868 0.000000 13 H 5.168271 3.742827 0.000000 14 H 4.465700 2.570214 1.823142 0.000000 15 H 3.718358 3.555909 3.722964 2.673005 0.000000 16 H 4.206112 4.786823 3.941863 3.722964 1.823142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6619375 3.1188148 2.1428104 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3958136471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000213 0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675106365 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= 4.58D-02 4.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211934 -0.000873784 -0.000099049 2 6 0.000501366 -0.000149106 0.000780575 3 6 -0.000615736 0.000975161 0.005976118 4 6 -0.000615736 0.000975161 -0.005976118 5 6 0.000501366 -0.000149106 -0.000780575 6 6 0.000211934 -0.000873784 0.000099049 7 1 -0.000045116 -0.000069234 -0.000010385 8 1 0.000066957 -0.000018623 -0.000169689 9 1 0.000066957 -0.000018623 0.000169689 10 1 0.000039763 -0.000120970 0.000012359 11 1 -0.000045116 -0.000069234 0.000010385 12 1 0.000039763 -0.000120970 -0.000012359 13 1 -0.000083517 0.000155100 0.000631793 14 1 -0.000075651 0.000101456 0.000767818 15 1 -0.000075651 0.000101456 -0.000767818 16 1 -0.000083517 0.000155100 -0.000631793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976118 RMS 0.001288375 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 = 0.009149499 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.39001 # 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 -0.709488 0.980579 0.794933 2 6 0 0.403046 0.163027 1.406797 3 6 0 0.337541 -1.134474 1.609604 4 6 0 0.337541 -1.134474 -1.609604 5 6 0 0.403046 0.163027 -1.406797 6 6 0 -0.709488 0.980579 -0.794933 7 1 0 -0.643812 2.003836 1.143633 8 1 0 1.314450 0.688839 1.631163 9 1 0 1.314450 0.688839 -1.631163 10 1 0 -1.662891 0.589918 -1.129060 11 1 0 -0.643812 2.003836 -1.143633 12 1 0 -1.662891 0.589918 1.129060 13 1 0 1.167157 -1.690221 2.003248 14 1 0 -0.545198 -1.701104 1.376672 15 1 0 -0.545198 -1.701104 -1.376672 16 1 0 1.167157 -1.690221 -2.003248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.496680 1.314888 0.000000 4 C 3.369201 3.284277 3.219209 0.000000 5 C 2.598795 2.813594 3.284277 1.314888 0.000000 6 C 1.589865 2.598795 3.369201 2.496680 1.510133 7 H 1.083033 2.133951 3.321020 4.288632 3.314994 8 H 2.209235 1.075861 2.068644 3.844658 3.215018 9 H 3.172913 3.215018 3.844658 2.068644 1.075861 10 H 2.182508 3.298622 3.804674 2.684433 2.127785 11 H 2.193035 3.314994 4.288632 3.321020 2.133951 12 H 1.083160 2.127785 2.684433 3.804674 3.298622 13 H 3.480660 2.091446 1.073346 3.748309 3.955604 14 H 2.748970 2.091664 1.074502 3.165145 3.481645 15 H 3.454603 3.481645 3.165145 1.074502 2.091664 16 H 4.299393 3.955604 3.748309 1.073346 2.091446 6 7 8 9 10 6 C 0.000000 7 H 2.193035 0.000000 8 H 3.172913 2.408671 0.000000 9 H 2.209235 3.641909 3.262326 0.000000 10 H 1.083160 2.864057 4.061179 3.021002 0.000000 11 H 1.083033 2.287266 3.641909 2.408671 1.742956 12 H 2.182508 1.742956 3.021002 4.061179 2.258121 13 H 4.299393 4.202928 2.412482 4.346328 4.797871 14 H 3.454603 3.713571 3.038895 4.268160 3.574453 15 H 2.748970 4.481991 4.268160 3.038895 2.561119 16 H 3.480660 5.179626 4.346328 2.412482 3.737969 11 12 13 14 15 11 H 0.000000 12 H 2.864057 0.000000 13 H 5.179626 3.737969 0.000000 14 H 4.481991 2.561119 1.823424 0.000000 15 H 3.713571 3.574453 3.788950 2.753345 0.000000 16 H 4.202928 4.797871 4.006496 3.788950 1.823424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6839061 3.0678269 2.1251858 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0179839849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000201 0.000030 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675913226 A.U. after 10 cycles NFock= 10 Conv=0.50D-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= 4.57D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.62D-07. 21 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 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152354 -0.000809631 -0.000078303 2 6 0.000502233 -0.000208997 0.000512610 3 6 -0.000581732 0.000981712 0.005295067 4 6 -0.000581732 0.000981712 -0.005295067 5 6 0.000502233 -0.000208997 -0.000512610 6 6 0.000152354 -0.000809631 0.000078303 7 1 -0.000043792 -0.000065380 -0.000006547 8 1 0.000058557 -0.000050594 -0.000215101 9 1 0.000058557 -0.000050594 0.000215101 10 1 0.000036139 -0.000114668 0.000008228 11 1 -0.000043792 -0.000065380 0.000006547 12 1 0.000036139 -0.000114668 -0.000008228 13 1 -0.000060855 0.000136096 0.000534234 14 1 -0.000062904 0.000131460 0.000731829 15 1 -0.000062904 0.000131460 -0.000731829 16 1 -0.000060855 0.000136096 -0.000534234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295067 RMS 0.001146024 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 = 0.012068515 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.68052 # 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 -0.708817 0.976579 0.794539 2 6 0 0.405541 0.162913 1.408518 3 6 0 0.334752 -1.130400 1.635483 4 6 0 0.334752 -1.130400 -1.635483 5 6 0 0.405541 0.162913 -1.408518 6 6 0 -0.708817 0.976579 -0.794539 7 1 0 -0.646393 2.000100 1.143354 8 1 0 1.321018 0.688203 1.617320 9 1 0 1.321018 0.688203 -1.617320 10 1 0 -1.660992 0.583017 -1.128767 11 1 0 -0.646393 2.000100 -1.143354 12 1 0 -1.660992 0.583017 1.128767 13 1 0 1.164276 -1.683110 2.033547 14 1 0 -0.552695 -1.696461 1.419029 15 1 0 -0.552695 -1.696461 -1.419029 16 1 0 1.164276 -1.683110 -2.033547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.497115 1.314984 0.000000 4 C 3.381331 3.308112 3.270965 0.000000 5 C 2.599482 2.817035 3.308112 1.314984 0.000000 6 C 1.589078 2.599482 3.381331 2.497115 1.510237 7 H 1.083127 2.133573 3.317359 4.299373 3.315700 8 H 2.209153 1.075930 2.068905 3.854966 3.204640 9 H 3.165510 3.204640 3.854966 2.068905 1.075930 10 H 2.181888 3.299222 3.815740 2.678722 2.127278 11 H 2.192469 3.315700 4.299373 3.317359 2.133573 12 H 1.083161 2.127278 2.678722 3.815740 3.299222 13 H 3.481029 2.091444 1.073337 3.802023 3.978855 14 H 2.749456 2.091793 1.074634 3.230794 3.517174 15 H 3.474105 3.517174 3.230794 1.074634 2.091793 16 H 4.310509 3.978855 3.802023 1.073337 2.091444 6 7 8 9 10 6 C 0.000000 7 H 2.192469 0.000000 8 H 3.165510 2.411727 0.000000 9 H 2.209153 3.634983 3.234640 0.000000 10 H 1.083161 2.863576 4.055175 3.023596 0.000000 11 H 1.083127 2.286707 3.634983 2.411727 1.742914 12 H 2.181888 1.742914 3.023596 4.055175 2.257534 13 H 4.310509 4.199643 2.412661 4.356205 4.808087 14 H 3.474105 3.708011 3.039201 4.291485 3.593829 15 H 2.749456 4.498794 4.291485 3.039201 2.551195 16 H 3.481029 5.190111 4.356205 2.412661 3.733108 11 12 13 14 15 11 H 0.000000 12 H 2.863576 0.000000 13 H 5.190111 3.733108 0.000000 14 H 4.498794 2.551195 1.823677 0.000000 15 H 3.708011 3.593829 3.855963 2.838059 0.000000 16 H 4.199643 4.808087 4.067095 3.855963 1.823677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7068568 3.0195934 2.1086943 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6718211681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000183 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 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) = -231.676640248 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= 4.55D-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= 2.19D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101635 -0.000748502 -0.000065683 2 6 0.000498815 -0.000267014 0.000284965 3 6 -0.000548307 0.000986421 0.004719386 4 6 -0.000548307 0.000986421 -0.004719386 5 6 0.000498815 -0.000267014 -0.000284965 6 6 0.000101635 -0.000748501 0.000065683 7 1 -0.000041360 -0.000061473 -0.000003563 8 1 0.000042172 -0.000083350 -0.000251025 9 1 0.000042172 -0.000083350 0.000251025 10 1 0.000032883 -0.000107564 0.000004396 11 1 -0.000041360 -0.000061474 0.000003563 12 1 0.000032883 -0.000107564 -0.000004396 13 1 -0.000043419 0.000119771 0.000454945 14 1 -0.000042419 0.000161711 0.000698594 15 1 -0.000042419 0.000161711 -0.000698594 16 1 -0.000043419 0.000119771 -0.000454945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719386 RMS 0.001027772 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 = 0.016225300 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 6.97102 # 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 -0.708334 0.972507 0.794165 2 6 0 0.408188 0.162520 1.409215 3 6 0 0.331957 -1.125963 1.661010 4 6 0 0.331957 -1.125963 -1.661010 5 6 0 0.408188 0.162520 -1.409215 6 6 0 -0.708334 0.972507 -0.794165 7 1 0 -0.649005 1.996228 1.143233 8 1 0 1.328396 0.686460 1.600220 9 1 0 1.328396 0.686460 -1.600220 10 1 0 -1.659156 0.575924 -1.128667 11 1 0 -0.649005 1.996228 -1.143233 12 1 0 -1.659156 0.575924 1.128667 13 1 0 1.161894 -1.675968 2.061933 14 1 0 -0.560903 -1.690573 1.463289 15 1 0 -0.560903 -1.690573 -1.463289 16 1 0 1.161894 -1.675968 -2.061933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497439 1.315066 0.000000 4 C 3.393179 3.330507 3.322019 0.000000 5 C 2.599536 2.818430 3.330507 1.315066 0.000000 6 C 1.588330 2.599536 3.393179 2.497439 1.510294 7 H 1.083223 2.133281 3.313375 4.309772 3.315891 8 H 2.209030 1.076001 2.069170 3.861785 3.190297 9 H 3.156449 3.190297 3.861785 2.069170 1.076001 10 H 2.181428 3.299343 3.826650 2.672890 2.126858 11 H 2.192039 3.315891 4.309772 3.313375 2.133281 12 H 1.083159 2.126858 2.672890 3.826650 3.299343 13 H 3.481294 2.091447 1.073332 3.853778 3.999623 14 H 2.749811 2.091893 1.074746 3.298064 3.553079 15 H 3.494257 3.553079 3.298064 1.074746 2.091893 16 H 4.320818 3.999623 3.853778 1.073332 2.091447 6 7 8 9 10 6 C 0.000000 7 H 2.192039 0.000000 8 H 3.156449 2.415459 0.000000 9 H 2.209030 3.626587 3.200439 0.000000 10 H 1.083159 2.863425 4.047778 3.026557 0.000000 11 H 1.083223 2.286466 3.626587 2.415459 1.742952 12 H 2.181428 1.742952 3.026557 4.047778 2.257335 13 H 4.320818 4.196235 2.412876 4.361210 4.817600 14 H 3.494257 3.701716 3.039488 4.313331 3.614057 15 H 2.749811 4.515996 4.313331 3.039488 2.540697 16 H 3.481294 5.199756 4.361210 2.412876 3.728314 11 12 13 14 15 11 H 0.000000 12 H 2.863425 0.000000 13 H 5.199756 3.728314 0.000000 14 H 4.515996 2.540697 1.823902 0.000000 15 H 3.701716 3.614057 3.923701 2.926578 0.000000 16 H 4.196235 4.817600 4.123866 3.923701 1.823902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7307924 2.9741236 2.0933037 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3578022677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000162 0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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) = -231.677301599 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= 4.53D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.53D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061431 -0.000691657 -0.000058215 2 6 0.000489142 -0.000321073 0.000104775 3 6 -0.000514828 0.000988504 0.004235046 4 6 -0.000514828 0.000988504 -0.004235046 5 6 0.000489142 -0.000321073 -0.000104775 6 6 0.000061431 -0.000691657 0.000058215 7 1 -0.000037982 -0.000057574 -0.000001413 8 1 0.000019740 -0.000115044 -0.000275858 9 1 0.000019740 -0.000115044 0.000275858 10 1 0.000029940 -0.000099879 0.000001041 11 1 -0.000037982 -0.000057574 0.000001413 12 1 0.000029940 -0.000099879 -0.000001041 13 1 -0.000030958 0.000106110 0.000391344 14 1 -0.000016483 0.000190613 0.000666134 15 1 -0.000016483 0.000190613 -0.000666134 16 1 -0.000030958 0.000106110 -0.000391344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235046 RMS 0.000930227 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 = 0.021319059 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 7.26154 # 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 -0.708021 0.968396 0.793798 2 6 0 0.410921 0.161818 1.408971 3 6 0 0.329202 -1.121172 1.686160 4 6 0 0.329202 -1.121172 -1.686160 5 6 0 0.410921 0.161818 -1.408971 6 6 0 -0.708021 0.968396 -0.793798 7 1 0 -0.651546 1.992252 1.143246 8 1 0 1.336322 0.683550 1.580303 9 1 0 1.336322 0.683550 -1.580303 10 1 0 -1.657402 0.568773 -1.128759 11 1 0 -0.651546 1.992252 -1.143246 12 1 0 -1.657402 0.568773 1.128759 13 1 0 1.159959 -1.668805 2.088622 14 1 0 -0.569562 -1.683431 1.509081 15 1 0 -0.569562 -1.683431 -1.509081 16 1 0 1.159959 -1.668805 -2.088622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497687 1.315133 0.000000 4 C 3.404749 3.351504 3.372320 0.000000 5 C 2.598998 2.817942 3.351504 1.315133 0.000000 6 C 1.587595 2.598998 3.404749 2.497687 1.510311 7 H 1.083320 2.133057 3.309083 4.319816 3.315590 8 H 2.208861 1.076070 2.069425 3.865371 3.172433 9 H 3.145923 3.172433 3.865371 2.069425 1.076070 10 H 2.181112 3.299038 3.837484 2.667059 2.126521 11 H 2.191713 3.315590 4.319816 3.309083 2.133057 12 H 1.083154 2.126521 2.667059 3.837484 3.299038 13 H 3.481487 2.091450 1.073329 3.903721 4.018133 14 H 2.750089 2.091964 1.074834 3.366523 3.589056 15 H 3.514913 3.589056 3.366523 1.074834 2.091964 16 H 4.330418 4.018133 3.903721 1.073329 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.191713 0.000000 8 H 3.145923 2.419781 0.000000 9 H 2.208861 3.616910 3.160607 0.000000 10 H 1.083154 2.863572 4.039131 3.029761 0.000000 11 H 1.083320 2.286491 3.616910 2.419781 1.743057 12 H 2.181112 1.743057 3.029761 4.039131 2.257519 13 H 4.330418 4.192687 2.413102 4.361845 4.826574 14 H 3.514913 3.694753 3.039748 4.333508 3.635110 15 H 2.750089 4.533454 4.333508 3.039748 2.529914 16 H 3.481487 5.208633 4.361845 2.413102 3.723656 11 12 13 14 15 11 H 0.000000 12 H 2.863572 0.000000 13 H 5.208633 3.723656 0.000000 14 H 4.533454 2.529914 1.824096 0.000000 15 H 3.694753 3.635110 3.991857 3.018162 0.000000 16 H 4.192687 4.826574 4.177244 3.991857 1.824096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7557723 2.9312431 2.0788919 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0742188434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000141 0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 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) = -231.677908414 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= 4.51D-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= 2.14D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032110 -0.000639547 -0.000053731 2 6 0.000471757 -0.000369721 -0.000026119 3 6 -0.000480666 0.000987156 0.003827179 4 6 -0.000480666 0.000987156 -0.003827179 5 6 0.000471757 -0.000369721 0.000026119 6 6 0.000032110 -0.000639547 0.000053731 7 1 -0.000033830 -0.000053733 -0.000000028 8 1 -0.000005831 -0.000143565 -0.000288799 9 1 -0.000005831 -0.000143565 0.000288798 10 1 0.000027216 -0.000091793 -0.000001718 11 1 -0.000033830 -0.000053733 0.000000028 12 1 0.000027216 -0.000091793 0.000001718 13 1 -0.000022681 0.000094999 0.000340983 14 1 0.000011926 0.000216204 0.000632650 15 1 0.000011926 0.000216204 -0.000632650 16 1 -0.000022681 0.000094999 -0.000340983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827179 RMS 0.000849408 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 = 0.027068794 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 7.55207 # 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 -0.707845 0.964268 0.793429 2 6 0 0.413670 0.160790 1.407943 3 6 0 0.326523 -1.116044 1.710953 4 6 0 0.326523 -1.116044 -1.710953 5 6 0 0.413670 0.160790 -1.407943 6 6 0 -0.707845 0.964268 -0.793429 7 1 0 -0.653919 1.988202 1.143356 8 1 0 1.344513 0.679461 1.558172 9 1 0 1.344513 0.679461 -1.558172 10 1 0 -1.655742 0.561688 -1.129027 11 1 0 -0.653919 1.988202 -1.143356 12 1 0 -1.655742 0.561688 1.129027 13 1 0 1.158392 -1.661608 2.113926 14 1 0 -0.578405 -1.675066 1.556006 15 1 0 -0.578405 -1.675066 -1.556006 16 1 0 1.158392 -1.661608 -2.113926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497892 1.315186 0.000000 4 C 3.416071 3.371263 3.421906 0.000000 5 C 2.597962 2.815886 3.371263 1.315186 0.000000 6 C 1.586857 2.597962 3.416071 2.497892 1.510298 7 H 1.083419 2.132882 3.304509 4.329514 3.314862 8 H 2.208647 1.076131 2.069658 3.866177 3.151719 9 H 3.134217 3.151719 3.866177 2.069658 1.076131 10 H 2.180921 3.298394 3.848331 2.661353 2.126259 11 H 2.191457 3.314862 4.329514 3.304509 2.132882 12 H 1.083147 2.126259 2.661353 3.848331 3.298394 13 H 3.481634 2.091448 1.073328 3.952132 4.034762 14 H 2.750339 2.092009 1.074899 3.435757 3.624855 15 H 3.535913 3.624855 3.435757 1.074899 2.092009 16 H 4.339444 4.034762 3.952132 1.073328 2.091448 6 7 8 9 10 6 C 0.000000 7 H 2.191457 0.000000 8 H 3.134217 2.424584 0.000000 9 H 2.208647 3.606216 3.116345 0.000000 10 H 1.083147 2.863969 4.029447 3.033079 0.000000 11 H 1.083419 2.286713 3.606216 2.424584 1.743215 12 H 2.180921 1.743215 3.033079 4.029447 2.258054 13 H 4.339444 4.188984 2.413318 4.358847 4.835198 14 H 3.535913 3.687209 3.039970 4.351956 3.656929 15 H 2.750339 4.551021 4.351956 3.039970 2.519134 16 H 3.481634 5.216845 4.358847 2.413318 3.719197 11 12 13 14 15 11 H 0.000000 12 H 2.863969 0.000000 13 H 5.216845 3.719197 0.000000 14 H 4.551021 2.519134 1.824259 0.000000 15 H 3.687209 3.656929 4.060179 3.112013 0.000000 16 H 4.188984 4.835198 4.227852 4.060179 1.824259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7819080 2.8906219 2.0652651 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8174363562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000119 0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 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) = -231.678468805 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= 4.49D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.68D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.51D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013006 -0.000592154 -0.000050695 2 6 0.000446194 -0.000412023 -0.000109909 3 6 -0.000445576 0.000981792 0.003480797 4 6 -0.000445576 0.000981792 -0.003480797 5 6 0.000446194 -0.000412023 0.000109909 6 6 0.000013006 -0.000592154 0.000050695 7 1 -0.000029129 -0.000049997 0.000000699 8 1 -0.000031469 -0.000167100 -0.000290006 9 1 -0.000031469 -0.000167100 0.000290006 10 1 0.000024631 -0.000083490 -0.000003812 11 1 -0.000029129 -0.000049998 -0.000000699 12 1 0.000024631 -0.000083490 0.000003812 13 1 -0.000017505 0.000086193 0.000301530 14 1 0.000039847 0.000236779 0.000596843 15 1 0.000039847 0.000236779 -0.000596843 16 1 -0.000017505 0.000086193 -0.000301530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480797 RMS 0.000781270 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032950380 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 7.84262 # 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 -0.707761 0.960132 0.793055 2 6 0 0.416367 0.159431 1.406336 3 6 0 0.323948 -1.110594 1.735448 4 6 0 0.323948 -1.110594 -1.735448 5 6 0 0.416367 0.159431 -1.406336 6 6 0 -0.707761 0.960132 -0.793055 7 1 0 -0.656044 1.984100 1.143527 8 1 0 1.352700 0.674232 1.534505 9 1 0 1.352700 0.674232 -1.534505 10 1 0 -1.654182 0.554768 -1.129443 11 1 0 -0.656044 1.984100 -1.143527 12 1 0 -1.654182 0.554768 1.129443 13 1 0 1.157102 -1.654346 2.138216 14 1 0 -0.587189 -1.665543 1.603678 15 1 0 -0.587189 -1.665543 -1.603678 16 1 0 1.157102 -1.654346 -2.138216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498086 1.315226 0.000000 4 C 3.427193 3.390031 3.470895 0.000000 5 C 2.596556 2.812672 3.390031 1.315226 0.000000 6 C 1.586109 2.596556 3.427193 2.498086 1.510265 7 H 1.083520 2.132733 3.299680 4.338895 3.313801 8 H 2.208390 1.076181 2.069859 3.864780 3.128943 9 H 3.121662 3.128943 3.864780 2.069859 1.076181 10 H 2.180832 3.297520 3.859278 2.655875 2.126061 11 H 2.191240 3.313801 4.338895 3.299680 2.132733 12 H 1.083139 2.126061 2.655875 3.859278 3.297520 13 H 3.481762 2.091441 1.073329 3.999385 4.049978 14 H 2.750603 2.092032 1.074942 3.505410 3.660306 15 H 3.557110 3.660306 3.505410 1.074942 2.092032 16 H 4.348052 4.049978 3.999385 1.073329 2.091441 6 7 8 9 10 6 C 0.000000 7 H 2.191240 0.000000 8 H 3.121662 2.429747 0.000000 9 H 2.208390 3.594810 3.069010 0.000000 10 H 1.083139 2.864552 4.018984 3.036394 0.000000 11 H 1.083520 2.287053 3.594810 2.429747 1.743406 12 H 2.180832 1.743406 3.036394 4.018984 2.258886 13 H 4.348052 4.185116 2.413504 4.353093 4.843666 14 H 3.557110 3.679181 3.040148 4.368742 3.679430 15 H 2.750603 4.568563 4.368742 3.040148 2.508616 16 H 3.481762 5.224521 4.353093 2.413504 3.714987 11 12 13 14 15 11 H 0.000000 12 H 2.864552 0.000000 13 H 5.224521 3.714987 0.000000 14 H 4.568563 2.508616 1.824392 0.000000 15 H 3.679181 3.679430 4.128492 3.207356 0.000000 16 H 4.185116 4.843666 4.276432 4.128492 1.824392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8093500 2.8518322 2.0521885 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5825069677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000099 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 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) = -231.678988241 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= 4.46D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 6.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002782 -0.000549211 -0.000048083 2 6 0.000413131 -0.000447324 -0.000151502 3 6 -0.000409799 0.000972022 0.003181766 4 6 -0.000409799 0.000972022 -0.003181766 5 6 0.000413131 -0.000447325 0.000151502 6 6 0.000002782 -0.000549211 0.000048083 7 1 -0.000024150 -0.000046415 0.000000896 8 1 -0.000054645 -0.000184502 -0.000280543 9 1 -0.000054645 -0.000184502 0.000280543 10 1 0.000022143 -0.000075177 -0.000005223 11 1 -0.000024150 -0.000046415 -0.000000896 12 1 0.000022143 -0.000075177 0.000005223 13 1 -0.000014361 0.000079347 0.000270783 14 1 0.000064899 0.000251262 0.000558065 15 1 0.000064899 0.000251262 -0.000558065 16 1 -0.000014361 0.000079347 -0.000270783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181766 RMS 0.000722188 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 = 0.038547116 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 8.13319 # 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 -0.707725 0.955985 0.792676 2 6 0 0.418958 0.157750 1.404374 3 6 0 0.321491 -1.104837 1.759727 4 6 0 0.321491 -1.104837 -1.759727 5 6 0 0.418958 0.157750 -1.404374 6 6 0 -0.707725 0.955985 -0.792676 7 1 0 -0.657863 1.979958 1.143717 8 1 0 1.360657 0.667942 1.509987 9 1 0 1.360657 0.667942 -1.509987 10 1 0 -1.652720 0.548082 -1.129972 11 1 0 -0.657863 1.979958 -1.143717 12 1 0 -1.652720 0.548082 1.129972 13 1 0 1.155995 -1.646974 2.161879 14 1 0 -0.595714 -1.654950 1.651742 15 1 0 -0.595714 -1.654950 -1.651742 16 1 0 1.155995 -1.646974 -2.161879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498291 1.315257 0.000000 4 C 3.438173 3.408102 3.519454 0.000000 5 C 2.594922 2.808748 3.408102 1.315257 0.000000 6 C 1.585352 2.594922 3.438173 2.498291 1.510221 7 H 1.083622 2.132587 3.294626 4.347997 3.312515 8 H 2.208100 1.076218 2.070020 3.861819 3.104931 9 H 3.108606 3.104931 3.861819 2.070020 1.076218 10 H 2.180820 3.296532 3.870402 2.650706 2.125914 11 H 2.191033 3.312515 4.347997 3.294626 2.132587 12 H 1.083129 2.125914 2.650706 3.870402 3.296532 13 H 3.481891 2.091427 1.073330 4.045900 4.064285 14 H 2.750913 2.092040 1.074965 3.575194 3.695306 15 H 3.578367 3.695306 3.575194 1.074965 2.092040 16 H 4.356402 4.064285 4.045900 1.073330 2.091427 6 7 8 9 10 6 C 0.000000 7 H 2.191033 0.000000 8 H 3.108606 2.435152 0.000000 9 H 2.208100 3.583010 3.019975 0.000000 10 H 1.083129 2.865252 4.008016 3.039609 0.000000 11 H 1.083622 2.287435 3.583010 2.435152 1.743616 12 H 2.180820 1.743616 3.039609 4.008016 2.259944 13 H 4.356402 4.181073 2.413646 4.345495 4.852158 14 H 3.578367 3.670764 3.040281 4.384034 3.702506 15 H 2.750913 4.585958 4.384034 3.040281 2.498571 16 H 3.481891 5.231796 4.345495 2.413646 3.711063 11 12 13 14 15 11 H 0.000000 12 H 2.865252 0.000000 13 H 5.231796 3.711063 0.000000 14 H 4.585958 2.498571 1.824497 0.000000 15 H 3.670764 3.702506 4.196696 3.303485 0.000000 16 H 4.181073 4.852158 4.323758 4.196696 1.824497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382721 2.8144111 2.0394177 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3638723103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000082 0.000032 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 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) = -231.679470144 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= 4.44D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 6.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.83D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000243 -0.000510334 -0.000045278 2 6 0.000374170 -0.000475073 -0.000157458 3 6 -0.000373933 0.000957510 0.002917622 4 6 -0.000373933 0.000957510 -0.002917622 5 6 0.000374170 -0.000475073 0.000157458 6 6 -0.000000243 -0.000510334 0.000045278 7 1 -0.000019179 -0.000043024 0.000000696 8 1 -0.000073660 -0.000195348 -0.000262168 9 1 -0.000073660 -0.000195349 0.000262168 10 1 0.000019750 -0.000067067 -0.000005980 11 1 -0.000019179 -0.000043024 -0.000000696 12 1 0.000019750 -0.000067067 0.000005980 13 1 -0.000012397 0.000074081 0.000246698 14 1 0.000085493 0.000259256 0.000516299 15 1 0.000085493 0.000259256 -0.000516299 16 1 -0.000012397 0.000074081 -0.000246698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917622 RMS 0.000669241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043594490 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 8.42376 # 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 -0.707688 0.951815 0.792296 2 6 0 0.421401 0.155762 1.402282 3 6 0 0.319154 -1.098786 1.783883 4 6 0 0.319154 -1.098786 -1.783883 5 6 0 0.421401 0.155762 -1.402282 6 6 0 -0.707688 0.951815 -0.792296 7 1 0 -0.659342 1.975780 1.143893 8 1 0 1.368213 0.660694 1.485267 9 1 0 1.368213 0.660694 -1.485267 10 1 0 -1.651348 0.541668 -1.130577 11 1 0 -0.659342 1.975780 -1.143893 12 1 0 -1.651348 0.541668 1.130577 13 1 0 1.154982 -1.639440 2.185284 14 1 0 -0.603838 -1.643388 1.699885 15 1 0 -0.603838 -1.643388 -1.699885 16 1 0 1.154982 -1.639440 -2.185284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498522 1.315281 0.000000 4 C 3.449068 3.425784 3.567766 0.000000 5 C 2.593206 2.804565 3.425784 1.315281 0.000000 6 C 1.584592 2.593206 3.449068 2.498522 1.510174 7 H 1.083725 2.132424 3.289376 4.356866 3.311114 8 H 2.207787 1.076241 2.070137 3.857931 3.080479 9 H 3.095385 3.080479 3.857931 2.070137 1.076241 10 H 2.180862 3.295541 3.881758 2.645898 2.125803 11 H 2.190815 3.311114 4.356866 3.289376 2.132424 12 H 1.083120 2.125803 2.645898 3.881758 3.295541 13 H 3.482034 2.091408 1.073331 4.092090 4.078177 14 H 2.751288 2.092039 1.074971 3.644879 3.729812 15 H 3.599560 3.729812 3.644879 1.074971 2.092039 16 H 4.364645 4.078177 4.092090 1.073331 2.091408 6 7 8 9 10 6 C 0.000000 7 H 2.190815 0.000000 8 H 3.095385 2.440689 0.000000 9 H 2.207787 3.571122 2.970534 0.000000 10 H 1.083120 2.866002 3.996818 3.042650 0.000000 11 H 1.083725 2.287787 3.571122 2.440689 1.743826 12 H 2.180862 1.743826 3.042650 3.996818 2.261155 13 H 4.364645 4.176851 2.413734 4.336938 4.860829 14 H 3.599560 3.662046 3.040369 4.398065 3.726025 15 H 2.751288 4.603100 4.398065 3.040369 2.489148 16 H 3.482034 5.238798 4.336938 2.413734 3.707443 11 12 13 14 15 11 H 0.000000 12 H 2.866002 0.000000 13 H 5.238798 3.707443 0.000000 14 H 4.603100 2.489148 1.824576 0.000000 15 H 3.662046 3.726025 4.264740 3.399770 0.000000 16 H 4.176851 4.860829 4.370568 4.264740 1.824576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8688545 2.7779134 2.0267248 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1559671612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000068 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 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) = -231.679916535 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= 4.41D-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= 2.04D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.90D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002128 -0.000475064 -0.000041973 2 6 0.000331467 -0.000494808 -0.000135276 3 6 -0.000338707 0.000937937 0.002678049 4 6 -0.000338708 0.000937937 -0.002678049 5 6 0.000331467 -0.000494808 0.000135277 6 6 0.000002128 -0.000475064 0.000041973 7 1 -0.000014475 -0.000039842 0.000000224 8 1 -0.000087636 -0.000199817 -0.000237073 9 1 -0.000087636 -0.000199817 0.000237072 10 1 0.000017479 -0.000059356 -0.000006149 11 1 -0.000014475 -0.000039842 -0.000000224 12 1 0.000017479 -0.000059356 0.000006149 13 1 -0.000011040 0.000070032 0.000227418 14 1 0.000100785 0.000260918 0.000472051 15 1 0.000100785 0.000260918 -0.000472051 16 1 -0.000011040 0.000070032 -0.000227418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678049 RMS 0.000620287 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047928009 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.71434 # 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 -0.707610 0.947606 0.791919 2 6 0 0.423667 0.153493 1.400270 3 6 0 0.316929 -1.092453 1.808000 4 6 0 0.316929 -1.092453 -1.808000 5 6 0 0.423667 0.153493 -1.400270 6 6 0 -0.707610 0.947606 -0.791919 7 1 0 -0.660471 1.971562 1.144024 8 1 0 1.375252 0.652613 1.460922 9 1 0 1.375252 0.652613 -1.460922 10 1 0 -1.650054 0.535532 -1.131220 11 1 0 -0.660471 1.971562 -1.144024 12 1 0 -1.650054 0.535532 1.131220 13 1 0 1.153985 -1.631688 2.208756 14 1 0 -0.611470 -1.630966 1.747827 15 1 0 -0.611470 -1.630966 -1.747827 16 1 0 1.153985 -1.631688 -2.208756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498787 1.315301 0.000000 4 C 3.459927 3.443366 3.615999 0.000000 5 C 2.591543 2.800540 3.443366 1.315301 0.000000 6 C 1.583837 2.591543 3.459927 2.498787 1.510130 7 H 1.083830 2.132227 3.283955 4.365540 3.309707 8 H 2.207465 1.076250 2.070209 3.853719 3.056314 9 H 3.082309 3.056314 3.853719 2.070209 1.076250 10 H 2.180933 3.294650 3.893375 2.641475 2.125714 11 H 2.190567 3.309707 4.365540 3.283955 2.132227 12 H 1.083112 2.125714 2.641475 3.893375 3.294650 13 H 3.482200 2.091384 1.073332 4.138329 4.092103 14 H 2.751733 2.092033 1.074962 3.714273 3.763817 15 H 3.620578 3.763817 3.714273 1.074962 2.092033 16 H 4.372910 4.092103 4.138329 1.073332 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190567 0.000000 8 H 3.082309 2.446266 0.000000 9 H 2.207465 3.559429 2.921844 0.000000 10 H 1.083112 2.866739 3.985648 3.045470 0.000000 11 H 1.083830 2.288048 3.559429 2.446266 1.744024 12 H 2.180933 1.744024 3.045470 3.985648 2.262441 13 H 4.372910 4.172447 2.413762 4.328225 4.869797 14 H 3.620578 3.653107 3.040414 4.411108 3.749838 15 H 2.751733 4.619893 4.411108 3.040414 2.480438 16 H 3.482200 5.245645 4.328225 2.413762 3.704127 11 12 13 14 15 11 H 0.000000 12 H 2.866739 0.000000 13 H 5.245645 3.704127 0.000000 14 H 4.619893 2.480438 1.824633 0.000000 15 H 3.653107 3.749838 4.332595 3.495653 0.000000 16 H 4.172447 4.869797 4.417512 4.332595 1.824633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9012685 2.7419501 2.0139159 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9536646654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000057 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 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) = -231.680328603 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= 4.38D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008107 -0.000442870 -0.000038084 2 6 0.000287363 -0.000506257 -0.000092957 3 6 -0.000304799 0.000913049 0.002455050 4 6 -0.000304800 0.000913049 -0.002455050 5 6 0.000287363 -0.000506257 0.000092957 6 6 0.000008107 -0.000442870 0.000038084 7 1 -0.000010246 -0.000036871 -0.000000401 8 1 -0.000096373 -0.000198536 -0.000207649 9 1 -0.000096373 -0.000198536 0.000207649 10 1 0.000015364 -0.000052204 -0.000005832 11 1 -0.000010246 -0.000036871 0.000000401 12 1 0.000015364 -0.000052204 0.000005832 13 1 -0.000009966 0.000066875 0.000211306 14 1 0.000110551 0.000256813 0.000426218 15 1 0.000110551 0.000256813 -0.000426218 16 1 -0.000009966 0.000066875 -0.000211306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455050 RMS 0.000573888 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 = 0.051564951 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.00492 # 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 -0.707453 0.943333 0.791549 2 6 0 0.425743 0.150972 1.398519 3 6 0 0.314801 -1.085850 1.832144 4 6 0 0.314801 -1.085850 -1.832144 5 6 0 0.425743 0.150972 -1.398519 6 6 0 -0.707453 0.943333 -0.791549 7 1 0 -0.661259 1.967296 1.144084 8 1 0 1.381713 0.643831 1.437442 9 1 0 1.381713 0.643831 -1.437442 10 1 0 -1.648822 0.529659 -1.131865 11 1 0 -0.661259 1.967296 -1.144084 12 1 0 -1.648822 0.529659 1.131865 13 1 0 1.152933 -1.623669 2.232559 14 1 0 -0.618569 -1.617795 1.795321 15 1 0 -0.618569 -1.617795 -1.795321 16 1 0 1.152933 -1.623669 -2.232559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499085 1.315320 0.000000 4 C 3.470786 3.461102 3.664289 0.000000 5 C 2.590052 2.797038 3.461102 1.315320 0.000000 6 C 1.583098 2.590052 3.470786 2.499085 1.510093 7 H 1.083934 2.131980 3.278386 4.374051 3.308388 8 H 2.207146 1.076245 2.070238 3.849714 3.033062 9 H 3.069645 3.033062 3.849714 2.070238 1.076245 10 H 2.181015 3.293944 3.905258 2.637438 2.125635 11 H 2.190276 3.308388 4.374051 3.278386 2.131980 12 H 1.083105 2.125635 2.637438 3.905258 3.293944 13 H 3.482391 2.091358 1.073334 4.184917 4.106444 14 H 2.752242 2.092027 1.074943 3.783207 3.797333 15 H 3.641315 3.797333 3.783207 1.074943 2.092027 16 H 4.381298 4.106444 4.184917 1.073334 2.091358 6 7 8 9 10 6 C 0.000000 7 H 2.190276 0.000000 8 H 3.069645 2.451805 0.000000 9 H 2.207146 3.548178 2.874885 0.000000 10 H 1.083105 2.867407 3.974735 3.048041 0.000000 11 H 1.083934 2.288168 3.548178 2.451805 1.744198 12 H 2.181015 1.744198 3.048041 3.974735 2.263731 13 H 4.381298 4.167865 2.413733 4.320047 4.879140 14 H 3.641315 3.644010 3.040421 4.423442 3.773778 15 H 2.752242 4.636248 4.423442 3.040421 2.472479 16 H 3.482391 5.252431 4.320047 2.413733 3.701105 11 12 13 14 15 11 H 0.000000 12 H 2.867407 0.000000 13 H 5.252431 3.701105 0.000000 14 H 4.636248 2.472479 1.824673 0.000000 15 H 3.644010 3.773778 4.400235 3.590642 0.000000 16 H 4.167865 4.879140 4.465118 4.400235 1.824673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9356631 2.7062135 2.0008424 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7525914341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000050 0.000089 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 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) = -231.680707148 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= 4.35D-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= 1.98D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016009 -0.000413139 -0.000033686 2 6 0.000244079 -0.000509495 -0.000038604 3 6 -0.000272723 0.000882766 0.002242876 4 6 -0.000272723 0.000882766 -0.002242876 5 6 0.000244079 -0.000509495 0.000038604 6 6 0.000016009 -0.000413139 0.000033686 7 1 -0.000006627 -0.000034095 -0.000001078 8 1 -0.000100222 -0.000192459 -0.000176281 9 1 -0.000100222 -0.000192459 0.000176281 10 1 0.000013434 -0.000045714 -0.000005157 11 1 -0.000006627 -0.000034096 0.000001078 12 1 0.000013434 -0.000045714 0.000005157 13 1 -0.000009035 0.000064322 0.000196978 14 1 0.000115085 0.000247815 0.000379936 15 1 0.000115085 0.000247815 -0.000379936 16 1 -0.000009035 0.000064322 -0.000196978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242876 RMS 0.000529172 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 = 0.054603811 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.29549 # 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 -0.707190 0.938976 0.791192 2 6 0 0.427626 0.148233 1.397177 3 6 0 0.312750 -1.078990 1.856361 4 6 0 0.312750 -1.078990 -1.856361 5 6 0 0.427626 0.148233 -1.397177 6 6 0 -0.707190 0.938976 -0.791192 7 1 0 -0.661730 1.962969 1.144056 8 1 0 1.387578 0.634479 1.415209 9 1 0 1.387578 0.634479 -1.415209 10 1 0 -1.647634 0.524018 -1.132481 11 1 0 -0.661730 1.962969 -1.144056 12 1 0 -1.647634 0.524018 1.132481 13 1 0 1.151773 -1.615342 2.256882 14 1 0 -0.625135 -1.603981 1.842160 15 1 0 -0.625135 -1.603981 -1.842160 16 1 0 1.151773 -1.615342 -2.256882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499409 1.315341 0.000000 4 C 3.481667 3.479193 3.712723 0.000000 5 C 2.588830 2.794353 3.479193 1.315341 0.000000 6 C 1.582385 2.588830 3.481667 2.499409 1.510065 7 H 1.084040 2.131674 3.272691 4.382423 3.307239 8 H 2.206845 1.076229 2.070229 3.846349 3.011222 9 H 3.057610 3.011222 3.846349 2.070229 1.076229 10 H 2.181088 3.293492 3.917387 2.633769 2.125554 11 H 2.189935 3.307239 4.382423 3.272691 2.131674 12 H 1.083099 2.125554 2.633769 3.917387 3.293492 13 H 3.482603 2.091334 1.073336 4.232068 4.121496 14 H 2.752797 2.092025 1.074916 3.851532 3.830386 15 H 3.661680 3.830386 3.851532 1.074916 2.092025 16 H 4.389879 4.121496 4.232068 1.073336 2.091334 6 7 8 9 10 6 C 0.000000 7 H 2.189935 0.000000 8 H 3.057610 2.457249 0.000000 9 H 2.206845 3.537568 2.830418 0.000000 10 H 1.083099 2.867962 3.964270 3.050352 0.000000 11 H 1.084040 2.288111 3.537568 2.457249 1.744339 12 H 2.181088 1.744339 3.050352 3.964270 2.264962 13 H 4.389879 4.163110 2.413651 4.312951 4.888897 14 H 3.661680 3.634807 3.040395 4.435332 3.797680 15 H 2.752797 4.652091 4.435332 3.040395 2.465264 16 H 3.482603 5.259228 4.312951 2.413651 3.698353 11 12 13 14 15 11 H 0.000000 12 H 2.867962 0.000000 13 H 5.259228 3.698353 0.000000 14 H 4.652091 2.465264 1.824699 0.000000 15 H 3.634807 3.797680 4.467625 3.684319 0.000000 16 H 4.163110 4.888897 4.513763 4.467625 1.824699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9721544 2.6704921 1.9874071 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5493514199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000046 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 0.000115 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) = -231.681052892 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= 4.32D-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= 1.94D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 3.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024333 -0.000385191 -0.000028955 2 6 0.000203487 -0.000505059 0.000020075 3 6 -0.000242790 0.000847288 0.002037807 4 6 -0.000242790 0.000847288 -0.002037807 5 6 0.000203487 -0.000505059 -0.000020075 6 6 0.000024333 -0.000385191 0.000028955 7 1 -0.000003677 -0.000031488 -0.000001722 8 1 -0.000099975 -0.000182763 -0.000145133 9 1 -0.000099975 -0.000182763 0.000145133 10 1 0.000011703 -0.000039931 -0.000004262 11 1 -0.000003677 -0.000031488 0.000001722 12 1 0.000011703 -0.000039931 0.000004262 13 1 -0.000008217 0.000062113 0.000183338 14 1 0.000115135 0.000235032 0.000334419 15 1 0.000115135 0.000235032 -0.000334419 16 1 -0.000008217 0.000062113 -0.000183338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037807 RMS 0.000485682 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 = 0.000000174 at pt 37 Maximum DWI gradient std dev = 0.057068496 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.58606 # 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 -0.706799 0.934513 0.790852 2 6 0 0.429326 0.145308 1.396345 3 6 0 0.310753 -1.071885 1.880668 4 6 0 0.310753 -1.071885 -1.880668 5 6 0 0.429326 0.145308 -1.396345 6 6 0 -0.706799 0.934513 -0.790852 7 1 0 -0.661921 1.958570 1.143927 8 1 0 1.392869 0.624677 1.394480 9 1 0 1.392869 0.624677 -1.394480 10 1 0 -1.646472 0.518564 -1.133043 11 1 0 -0.661921 1.958570 -1.143927 12 1 0 -1.646472 0.518564 1.133043 13 1 0 1.150465 -1.606678 2.281834 14 1 0 -0.631199 -1.589620 1.888178 15 1 0 -0.631199 -1.589620 -1.888178 16 1 0 1.150465 -1.606678 -2.281834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499748 1.315365 0.000000 4 C 3.492573 3.497775 3.761337 0.000000 5 C 2.587944 2.792690 3.497775 1.315365 0.000000 6 C 1.581705 2.587944 3.492573 2.499748 1.510048 7 H 1.084145 2.131304 3.266885 4.390664 3.306316 8 H 2.206574 1.076203 2.070187 3.843942 2.991139 9 H 3.046355 2.991139 3.843942 2.070187 1.076203 10 H 2.181141 3.293336 3.929722 2.630437 2.125462 11 H 2.189539 3.306316 4.390664 3.266885 2.131304 12 H 1.083095 2.125462 2.630437 3.929722 3.293336 13 H 3.482830 2.091312 1.073338 4.279900 4.137450 14 H 2.753377 2.092030 1.074886 3.919123 3.863002 15 H 3.681598 3.863002 3.919123 1.074886 2.092030 16 H 4.398690 4.137450 4.279900 1.073338 2.091312 6 7 8 9 10 6 C 0.000000 7 H 2.189539 0.000000 8 H 3.046355 2.462562 0.000000 9 H 2.206574 3.527739 2.788959 0.000000 10 H 1.083095 2.868371 3.954393 3.052409 0.000000 11 H 1.084145 2.287855 3.527739 2.462562 1.744442 12 H 2.181141 1.744442 3.052409 3.954393 2.266087 13 H 4.398690 4.158193 2.413524 4.307317 4.899071 14 H 3.681598 3.625536 3.040345 4.446999 3.821387 15 H 2.753377 4.667362 4.446999 3.040345 2.458750 16 H 3.482830 5.266078 4.307317 2.413524 3.695840 11 12 13 14 15 11 H 0.000000 12 H 2.868371 0.000000 13 H 5.266078 3.695840 0.000000 14 H 4.667362 2.458750 1.824714 0.000000 15 H 3.625536 3.821387 4.534712 3.776356 0.000000 16 H 4.158193 4.899071 4.563668 4.534712 1.824714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0108210 2.6346750 1.9735653 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3416632011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000044 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 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) = -231.681366644 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= 4.28D-02 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031845 -0.000358316 -0.000024118 2 6 0.000166942 -0.000493988 0.000076410 3 6 -0.000215126 0.000807154 0.001837818 4 6 -0.000215126 0.000807154 -0.001837818 5 6 0.000166942 -0.000493988 -0.000076410 6 6 0.000031845 -0.000358315 0.000024118 7 1 -0.000001385 -0.000029014 -0.000002272 8 1 -0.000096728 -0.000170736 -0.000115948 9 1 -0.000096729 -0.000170736 0.000115948 10 1 0.000010172 -0.000034834 -0.000003281 11 1 -0.000001385 -0.000029014 0.000002272 12 1 0.000010172 -0.000034834 0.000003281 13 1 -0.000007522 0.000060016 0.000169610 14 1 0.000111804 0.000219717 0.000290775 15 1 0.000111804 0.000219717 -0.000290775 16 1 -0.000007522 0.000060016 -0.000169610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837818 RMS 0.000443234 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 = 0.059223103 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 9.87663 # 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 -0.706271 0.929928 0.790532 2 6 0 0.430858 0.142226 1.396079 3 6 0 0.308788 -1.064546 1.905060 4 6 0 0.308788 -1.064546 -1.905060 5 6 0 0.430858 0.142226 -1.396079 6 6 0 -0.706271 0.929928 -0.790532 7 1 0 -0.661870 1.954088 1.143695 8 1 0 1.397632 0.614520 1.375381 9 1 0 1.397632 0.614520 -1.375381 10 1 0 -1.645323 0.513252 -1.133536 11 1 0 -0.661870 1.954088 -1.143695 12 1 0 -1.645323 0.513252 1.133536 13 1 0 1.148984 -1.597663 2.307448 14 1 0 -0.636815 -1.574790 1.933267 15 1 0 -0.636815 -1.574790 -1.933267 16 1 0 1.148984 -1.597663 -2.307448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500089 1.315394 0.000000 4 C 3.503497 3.516919 3.810121 0.000000 5 C 2.587432 2.792158 3.516919 1.315394 0.000000 6 C 1.581065 2.587432 3.503497 2.500089 1.510041 7 H 1.084250 2.130868 3.260983 4.398777 3.305654 8 H 2.206340 1.076170 2.070122 3.842674 2.972996 9 H 3.035963 2.972996 3.842674 2.070122 1.076170 10 H 2.181164 3.293499 3.942215 2.627402 2.125351 11 H 2.189089 3.305654 4.398777 3.260983 2.130868 12 H 1.083093 2.125351 2.627402 3.942215 3.293499 13 H 3.483062 2.091295 1.073340 4.328437 4.154399 14 H 2.753958 2.092043 1.074853 3.985885 3.895204 15 H 3.701017 3.895204 3.985885 1.074853 2.092043 16 H 4.407740 4.154399 4.328437 1.073340 2.091295 6 7 8 9 10 6 C 0.000000 7 H 2.189089 0.000000 8 H 3.035963 2.467726 0.000000 9 H 2.206340 3.518769 2.750763 0.000000 10 H 1.083093 2.868618 3.945186 3.054229 0.000000 11 H 1.084250 2.287389 3.518769 2.467726 1.744503 12 H 2.181164 1.744503 3.054229 3.945186 2.267072 13 H 4.407740 4.153126 2.413365 4.303349 4.909631 14 H 3.701017 3.616219 3.040278 4.458611 3.844774 15 H 2.753958 4.682020 4.458611 3.040278 2.452871 16 H 3.483062 5.272999 4.303349 2.413365 3.693532 11 12 13 14 15 11 H 0.000000 12 H 2.868618 0.000000 13 H 5.272999 3.693532 0.000000 14 H 4.682020 2.452871 1.824722 0.000000 15 H 3.616219 3.844774 4.601442 3.866535 0.000000 16 H 4.153126 4.909631 4.614896 4.601442 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0517047 2.5987451 1.9593204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1283860415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000045 0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 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) = -231.681649360 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= 4.25D-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= 1.88D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 5.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037664 -0.000331844 -0.000019398 2 6 0.000135189 -0.000477702 0.000125410 3 6 -0.000189705 0.000763202 0.001642167 4 6 -0.000189705 0.000763202 -0.001642167 5 6 0.000135190 -0.000477702 -0.000125410 6 6 0.000037664 -0.000331844 0.000019398 7 1 0.000000312 -0.000026634 -0.000002691 8 1 -0.000091712 -0.000157624 -0.000089892 9 1 -0.000091712 -0.000157624 0.000089892 10 1 0.000008826 -0.000030350 -0.000002329 11 1 0.000000312 -0.000026634 0.000002691 12 1 0.000008826 -0.000030350 0.000002329 13 1 -0.000006956 0.000057825 0.000155353 14 1 0.000106382 0.000203127 0.000249841 15 1 0.000106382 0.000203127 -0.000249841 16 1 -0.000006956 0.000057825 -0.000155353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642167 RMS 0.000401812 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 = 0.061378478 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 10.16720 # 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 -0.705605 0.925212 0.790234 2 6 0 0.432242 0.139011 1.396387 3 6 0 0.306838 -1.056982 1.929516 4 6 0 0.306838 -1.056982 -1.929516 5 6 0 0.432242 0.139011 -1.396387 6 6 0 -0.705605 0.925212 -0.790234 7 1 0 -0.661616 1.949514 1.143359 8 1 0 1.401930 0.604076 1.357918 9 1 0 1.401930 0.604076 -1.357918 10 1 0 -1.644173 0.508036 -1.133952 11 1 0 -0.661616 1.949514 -1.143359 12 1 0 -1.644173 0.508036 1.133952 13 1 0 1.147321 -1.588297 2.333690 14 1 0 -0.642047 -1.559545 1.977378 15 1 0 -0.642047 -1.559545 -1.977378 16 1 0 1.147321 -1.588297 -2.333690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500420 1.315429 0.000000 4 C 3.514424 3.536630 3.859032 0.000000 5 C 2.587299 2.792773 3.536630 1.315429 0.000000 6 C 1.580467 2.587299 3.514424 2.500420 1.510043 7 H 1.084355 2.130368 3.254991 4.406754 3.305262 8 H 2.206150 1.076132 2.070040 3.842599 2.956819 9 H 3.026448 2.956819 3.842599 2.070040 1.076132 10 H 2.181155 3.293978 3.954815 2.624623 2.125218 11 H 2.188586 3.305262 4.406754 3.254991 2.130368 12 H 1.083092 2.125218 2.624623 3.954815 3.293978 13 H 3.483291 2.091284 1.073342 4.377629 4.172338 14 H 2.754518 2.092066 1.074822 4.051761 3.927019 15 H 3.719910 3.927019 4.051761 1.074822 2.092066 16 H 4.417008 4.172338 4.377629 1.073342 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.188586 0.000000 8 H 3.026448 2.472744 0.000000 9 H 2.206150 3.510672 2.715836 0.000000 10 H 1.083092 2.868697 3.936672 3.055836 0.000000 11 H 1.084355 2.286718 3.510672 2.472744 1.744524 12 H 2.181155 1.744524 3.055836 3.936672 2.267905 13 H 4.417008 4.147921 2.413184 4.301081 4.920528 14 H 3.719910 3.606863 3.040202 4.470268 3.867754 15 H 2.754518 4.696049 4.470268 3.040202 2.447553 16 H 3.483291 5.279984 4.301081 2.413184 3.691399 11 12 13 14 15 11 H 0.000000 12 H 2.868697 0.000000 13 H 5.279984 3.691399 0.000000 14 H 4.696049 2.447553 1.824726 0.000000 15 H 3.606863 3.867754 4.667759 3.954756 0.000000 16 H 4.147921 4.920528 4.667380 4.667759 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0948195 2.5627602 1.9447141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9094063524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000048 0.000174 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 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) = -231.681902126 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= 4.22D-02 4.18D-02. 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 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.24D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041300 -0.000305234 -0.000014982 2 6 0.000108381 -0.000457773 0.000164170 3 6 -0.000166400 0.000716433 0.001450950 4 6 -0.000166400 0.000716433 -0.001450950 5 6 0.000108381 -0.000457773 -0.000164170 6 6 0.000041300 -0.000305234 0.000014982 7 1 0.000001511 -0.000024313 -0.000002963 8 1 -0.000086071 -0.000144466 -0.000067499 9 1 -0.000086071 -0.000144466 0.000067499 10 1 0.000007640 -0.000026378 -0.000001483 11 1 0.000001511 -0.000024313 0.000002963 12 1 0.000007640 -0.000026378 0.000001483 13 1 -0.000006488 0.000055376 0.000140430 14 1 0.000100127 0.000186355 0.000212080 15 1 0.000100127 0.000186355 -0.000212080 16 1 -0.000006488 0.000055376 -0.000140430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450950 RMS 0.000361497 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 = 0.063935339 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 10.45778 # 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 -0.704807 0.920359 0.789957 2 6 0 0.433498 0.135678 1.397240 3 6 0 0.304890 -1.049200 1.954003 4 6 0 0.304890 -1.049200 -1.954003 5 6 0 0.433498 0.135678 -1.397240 6 6 0 -0.704807 0.920359 -0.789957 7 1 0 -0.661192 1.944841 1.142927 8 1 0 1.405832 0.593378 1.341996 9 1 0 1.405832 0.593378 -1.341996 10 1 0 -1.643016 0.502880 -1.134293 11 1 0 -0.661192 1.944841 -1.142927 12 1 0 -1.643016 0.502880 1.134293 13 1 0 1.145483 -1.578586 2.360481 14 1 0 -0.646959 -1.543911 2.020516 15 1 0 -0.646959 -1.543911 -2.020516 16 1 0 1.145483 -1.578586 -2.360481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500731 1.315470 0.000000 4 C 3.525332 3.556867 3.908006 0.000000 5 C 2.587527 2.794480 3.556867 1.315470 0.000000 6 C 1.579914 2.587527 3.525332 2.500731 1.510052 7 H 1.084460 2.129811 3.248914 4.414586 3.305127 8 H 2.206006 1.076092 2.069949 3.843663 2.942505 9 H 3.017770 2.942505 3.843663 2.069949 1.076092 10 H 2.181115 3.294755 3.967476 2.622064 2.125063 11 H 2.188037 3.305127 4.414586 3.248914 2.129811 12 H 1.083094 2.125063 2.622064 3.967476 3.294755 13 H 3.483510 2.091280 1.073345 4.427371 4.191192 14 H 2.755041 2.092100 1.074793 4.116741 3.958467 15 H 3.738279 3.958467 4.116741 1.074793 2.092100 16 H 4.426461 4.191192 4.427371 1.073345 2.091280 6 7 8 9 10 6 C 0.000000 7 H 2.188037 0.000000 8 H 3.017770 2.477634 0.000000 9 H 2.206006 3.503410 2.683992 0.000000 10 H 1.083094 2.868616 3.928826 3.057255 0.000000 11 H 1.084460 2.285854 3.503410 2.477634 1.744507 12 H 2.181115 1.744507 3.057255 3.928826 2.268586 13 H 4.426461 4.142589 2.412990 4.300412 4.931701 14 H 3.738279 3.597465 3.040123 4.482013 3.890283 15 H 2.755041 4.709455 4.482013 3.040123 2.442719 16 H 3.483510 5.287010 4.300412 2.412990 3.689413 11 12 13 14 15 11 H 0.000000 12 H 2.868616 0.000000 13 H 5.287010 3.689413 0.000000 14 H 4.709455 2.442719 1.824727 0.000000 15 H 3.597465 3.890283 4.733622 4.041032 0.000000 16 H 4.142589 4.931701 4.720961 4.733622 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1401632 2.5268273 1.9298122 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6853936279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000051 0.000192 0.000000 Rot= 1.000000 0.000000 0.000000 0.000126 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=4723039. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682126102 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=4698992. There are 51 degrees of freedom 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 4.20D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.28D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042626 -0.000278129 -0.000010992 2 6 0.000086193 -0.000435640 0.000191836 3 6 -0.000145027 0.000667828 0.001264694 4 6 -0.000145027 0.000667828 -0.001264694 5 6 0.000086193 -0.000435640 -0.000191836 6 6 0.000042626 -0.000278129 0.000010992 7 1 0.000002312 -0.000022023 -0.000003093 8 1 -0.000080686 -0.000131982 -0.000048748 9 1 -0.000080686 -0.000131982 0.000048748 10 1 0.000006587 -0.000022804 -0.000000783 11 1 0.000002312 -0.000022023 0.000003093 12 1 0.000006587 -0.000022804 0.000000783 13 1 -0.000006056 0.000052559 0.000124940 14 1 0.000094051 0.000170192 0.000177583 15 1 0.000094051 0.000170192 -0.000177583 16 1 -0.000006056 0.000052559 -0.000124940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264694 RMS 0.000322420 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 = 0.067369258 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 10.74835 # 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 -0.703889 0.915368 0.789701 2 6 0 0.434647 0.132232 1.398586 3 6 0 0.302937 -1.041202 1.978487 4 6 0 0.302937 -1.041202 -1.978487 5 6 0 0.434647 0.132232 -1.398586 6 6 0 -0.703889 0.915368 -0.789701 7 1 0 -0.660621 1.940065 1.142407 8 1 0 1.409401 0.582432 1.327458 9 1 0 1.409401 0.582432 -1.327458 10 1 0 -1.641849 0.497756 -1.134564 11 1 0 -0.660621 1.940065 -1.142407 12 1 0 -1.641849 0.497756 1.134564 13 1 0 1.143482 -1.568544 2.387715 14 1 0 -0.651610 -1.527895 2.062729 15 1 0 -0.651610 -1.527895 -2.062729 16 1 0 1.143482 -1.568544 -2.387715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501015 1.315516 0.000000 4 C 3.536203 3.577558 3.956974 0.000000 5 C 2.588081 2.797172 3.577558 1.315516 0.000000 6 C 1.579402 2.588081 3.536203 2.501015 1.510068 7 H 1.084563 2.129202 3.242751 4.422260 3.305226 8 H 2.205907 1.076051 2.069853 3.845741 2.929870 9 H 3.009851 2.929870 3.845741 2.069853 1.076051 10 H 2.181047 3.295799 3.980160 2.619693 2.124888 11 H 2.187445 3.305226 4.422260 3.242751 2.129202 12 H 1.083098 2.124888 2.619693 3.980160 3.295799 13 H 3.483712 2.091283 1.073347 4.477536 4.210839 14 H 2.755516 2.092143 1.074768 4.180845 3.989572 15 H 3.756146 3.989572 4.180845 1.074768 2.092143 16 H 4.436054 4.210839 4.477536 1.073347 2.091283 6 7 8 9 10 6 C 0.000000 7 H 2.187445 0.000000 8 H 3.009851 2.482420 0.000000 9 H 2.205907 3.496912 2.654916 0.000000 10 H 1.083098 2.868390 3.921588 3.058514 0.000000 11 H 1.084563 2.284813 3.496912 2.482420 1.744456 12 H 2.181047 1.744456 3.058514 3.921588 2.269129 13 H 4.436054 4.137140 2.412790 4.301154 4.943088 14 H 3.756146 3.588011 3.040045 4.493842 3.912355 15 H 2.755516 4.722259 4.493842 3.040045 2.438304 16 H 3.483712 5.294043 4.301154 2.412790 3.687554 11 12 13 14 15 11 H 0.000000 12 H 2.868390 0.000000 13 H 5.294043 3.687554 0.000000 14 H 4.722259 2.438304 1.824726 0.000000 15 H 3.588011 3.912355 4.799007 4.125459 0.000000 16 H 4.137140 4.943088 4.775431 4.799007 1.824726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1877296 2.4910745 1.9146904 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4574845259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000054 0.000208 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 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) = -231.682322468 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=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= 4.22D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 5.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041802 -0.000250367 -0.000007480 2 6 0.000068017 -0.000412390 0.000209145 3 6 -0.000125375 0.000618170 0.001084034 4 6 -0.000125375 0.000618170 -0.001084034 5 6 0.000068017 -0.000412390 -0.000209145 6 6 0.000041802 -0.000250367 0.000007480 7 1 0.000002806 -0.000019742 -0.000003099 8 1 -0.000076092 -0.000120538 -0.000033243 9 1 -0.000076092 -0.000120538 0.000033243 10 1 0.000005640 -0.000019532 -0.000000235 11 1 0.000002806 -0.000019742 0.000003099 12 1 0.000005640 -0.000019532 0.000000235 13 1 -0.000005593 0.000049326 0.000109109 14 1 0.000088795 0.000155072 0.000146155 15 1 0.000088795 0.000155072 -0.000146155 16 1 -0.000005593 0.000049326 -0.000109109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084034 RMS 0.000284737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072227551 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 11.03893 # 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 -0.702863 0.910242 0.789465 2 6 0 0.435703 0.128677 1.400361 3 6 0 0.300973 -1.032988 2.002937 4 6 0 0.300973 -1.032988 -2.002937 5 6 0 0.435703 0.128677 -1.400361 6 6 0 -0.702863 0.910242 -0.789465 7 1 0 -0.659923 1.935186 1.141808 8 1 0 1.412693 0.571224 1.314122 9 1 0 1.412693 0.571224 -1.314122 10 1 0 -1.640671 0.492643 -1.134776 11 1 0 -0.659923 1.935186 -1.141808 12 1 0 -1.640671 0.492643 1.134776 13 1 0 1.141339 -1.558187 2.415286 14 1 0 -0.656047 -1.511485 2.104091 15 1 0 -0.656047 -1.511485 -2.104091 16 1 0 1.141339 -1.558187 -2.415286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501269 1.315567 0.000000 4 C 3.547019 3.598619 4.005875 0.000000 5 C 2.588921 2.800721 3.598619 1.315567 0.000000 6 C 1.578930 2.588921 3.547019 2.501269 1.510090 7 H 1.084666 2.128549 3.236499 4.429764 3.305525 8 H 2.205851 1.076008 2.069755 3.848675 2.918693 9 H 3.002598 2.918693 3.848675 2.069755 1.076008 10 H 2.180957 3.297077 3.992841 2.617487 2.124697 11 H 2.186817 3.305525 4.429764 3.236499 2.128549 12 H 1.083103 2.124697 2.617487 3.992841 3.297077 13 H 3.483894 2.091292 1.073349 4.527996 4.231145 14 H 2.755938 2.092197 1.074746 4.244117 4.020352 15 H 3.773542 4.020352 4.244117 1.074746 2.092197 16 H 4.445745 4.231145 4.527996 1.073349 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.186817 0.000000 8 H 3.002598 2.487132 0.000000 9 H 2.205851 3.491092 2.628244 0.000000 10 H 1.083103 2.868036 3.914883 3.059636 0.000000 11 H 1.084666 2.283617 3.491092 2.487132 1.744375 12 H 2.180957 1.744375 3.059636 3.914883 2.269552 13 H 4.445745 4.131579 2.412589 4.303081 4.954636 14 H 3.773542 3.578483 3.039969 4.505723 3.933990 15 H 2.755938 4.734492 4.505723 3.039969 2.434253 16 H 3.483894 5.301048 4.303081 2.412589 3.685809 11 12 13 14 15 11 H 0.000000 12 H 2.868036 0.000000 13 H 5.301048 3.685809 0.000000 14 H 4.734492 2.434253 1.824724 0.000000 15 H 3.578483 3.933990 4.863902 4.208182 0.000000 16 H 4.131579 4.954636 4.830572 4.863902 1.824724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2375185 2.4556280 1.8994227 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2269786003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000057 0.000223 0.000000 Rot= 1.000000 0.000000 0.000000 0.000131 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682492380 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 4.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 5.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039145 -0.000221939 -0.000004444 2 6 0.000053152 -0.000388683 0.000217724 3 6 -0.000107229 0.000567970 0.000909509 4 6 -0.000107229 0.000567970 -0.000909509 5 6 0.000053152 -0.000388683 -0.000217724 6 6 0.000039145 -0.000221939 0.000004444 7 1 0.000003061 -0.000017458 -0.000003001 8 1 -0.000072500 -0.000110202 -0.000020417 9 1 -0.000072500 -0.000110202 0.000020417 10 1 0.000004777 -0.000016485 0.000000180 11 1 0.000003061 -0.000017458 0.000003001 12 1 0.000004777 -0.000016485 -0.000000180 13 1 -0.000005046 0.000045681 0.000093201 14 1 0.000084640 0.000141117 0.000117443 15 1 0.000084640 0.000141117 -0.000117443 16 1 -0.000005046 0.000045681 -0.000093201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909509 RMS 0.000248622 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079168786 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 11.32951 # 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 -0.701744 0.904983 0.789247 2 6 0 0.436681 0.125009 1.402501 3 6 0 0.299000 -1.024556 2.027326 4 6 0 0.299000 -1.024556 -2.027326 5 6 0 0.436681 0.125009 -1.402501 6 6 0 -0.701744 0.904983 -0.789247 7 1 0 -0.659109 1.930201 1.141141 8 1 0 1.415752 0.559730 1.301811 9 1 0 1.415752 0.559730 -1.301811 10 1 0 -1.639484 0.487530 -1.134937 11 1 0 -0.659109 1.930201 -1.141141 12 1 0 -1.639484 0.487530 1.134937 13 1 0 1.139072 -1.547528 2.443092 14 1 0 -0.660306 -1.494662 2.144680 15 1 0 -0.660306 -1.494662 -2.144680 16 1 0 1.139072 -1.547528 -2.443092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501490 1.315623 0.000000 4 C 3.557766 3.619968 4.054653 0.000000 5 C 2.590006 2.805001 3.619968 1.315623 0.000000 6 C 1.578494 2.590006 3.557766 2.501490 1.510117 7 H 1.084767 2.127859 3.230153 4.437088 3.305992 8 H 2.205836 1.075966 2.069655 3.852305 2.908756 9 H 2.995916 2.908756 3.852305 2.069655 1.075966 10 H 2.180850 3.298556 4.005501 2.615432 2.124493 11 H 2.186158 3.305992 4.437088 3.230153 2.127859 12 H 1.083109 2.124493 2.615432 4.005501 3.298556 13 H 3.484052 2.091307 1.073351 4.578631 4.251978 14 H 2.756304 2.092258 1.074727 4.306611 4.050827 15 H 3.790507 4.050827 4.306611 1.074727 2.092258 16 H 4.455495 4.251978 4.578631 1.073351 2.091307 6 7 8 9 10 6 C 0.000000 7 H 2.186158 0.000000 8 H 2.995916 2.491798 0.000000 9 H 2.205836 3.485865 2.603622 0.000000 10 H 1.083109 2.867572 3.908635 3.060642 0.000000 11 H 1.084767 2.282282 3.485865 2.491798 1.744269 12 H 2.180850 1.744269 3.060642 3.908635 2.269875 13 H 4.455495 4.125910 2.412387 4.305971 4.966299 14 H 3.790507 3.568863 3.039897 4.517615 3.955220 15 H 2.756304 4.746189 4.517615 3.039897 2.430526 16 H 3.484052 5.307992 4.305971 2.412387 3.684170 11 12 13 14 15 11 H 0.000000 12 H 2.867572 0.000000 13 H 5.307992 3.684170 0.000000 14 H 4.746189 2.430526 1.824721 0.000000 15 H 3.568863 3.955220 4.928306 4.289359 0.000000 16 H 4.125910 4.966299 4.886183 4.928306 1.824721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2895396 2.4205981 1.8840743 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9951144188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000059 0.000236 0.000000 Rot= 1.000000 0.000000 0.000000 0.000134 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) = -231.682636945 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 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= 1.70D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 3.40D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035021 -0.000192920 -0.000001846 2 6 0.000040937 -0.000364816 0.000219449 3 6 -0.000090386 0.000517471 0.000741464 4 6 -0.000090386 0.000517471 -0.000741464 5 6 0.000040937 -0.000364816 -0.000219448 6 6 0.000035021 -0.000192920 0.000001846 7 1 0.000003128 -0.000015165 -0.000002821 8 1 -0.000069892 -0.000100856 -0.000009697 9 1 -0.000069892 -0.000100856 0.000009697 10 1 0.000003983 -0.000013611 0.000000486 11 1 0.000003128 -0.000015165 0.000002821 12 1 0.000003983 -0.000013611 -0.000000486 13 1 -0.000004391 0.000041663 0.000077444 14 1 0.000081601 0.000128234 0.000091055 15 1 0.000081600 0.000128234 -0.000091055 16 1 -0.000004391 0.000041663 -0.000077444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741464 RMS 0.000214266 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089104849 at pt 95 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.62010 # 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 -0.700543 0.899596 0.789045 2 6 0 0.437589 0.121224 1.404950 3 6 0 0.297017 -1.015904 2.051632 4 6 0 0.297017 -1.015904 -2.051632 5 6 0 0.437589 0.121224 -1.404950 6 6 0 -0.700543 0.899596 -0.789045 7 1 0 -0.658186 1.925112 1.140413 8 1 0 1.418613 0.547924 1.290368 9 1 0 1.418613 0.547924 -1.290368 10 1 0 -1.638290 0.482407 -1.135058 11 1 0 -0.658186 1.925112 -1.140413 12 1 0 -1.638290 0.482407 1.135058 13 1 0 1.136702 -1.536581 2.471048 14 1 0 -0.664415 -1.477405 2.184568 15 1 0 -0.664415 -1.477405 -2.184568 16 1 0 1.136702 -1.536581 -2.471048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501678 1.315682 0.000000 4 C 3.568433 3.641535 4.103264 0.000000 5 C 2.591298 2.809900 3.641535 1.315682 0.000000 6 C 1.578090 2.591298 3.568433 2.501678 1.510148 7 H 1.084867 2.127137 3.223710 4.444225 3.306600 8 H 2.205860 1.075922 2.069555 3.856488 2.899866 9 H 2.989725 2.899866 3.856488 2.069555 1.075922 10 H 2.180731 3.300207 4.018127 2.613514 2.124281 11 H 2.185471 3.306600 4.444225 3.223710 2.127137 12 H 1.083116 2.124281 2.613514 4.018127 3.300207 13 H 3.484187 2.091326 1.073353 4.629342 4.273223 14 H 2.756614 2.092327 1.074712 4.368378 4.081013 15 H 3.807074 4.081013 4.368378 1.074712 2.092327 16 H 4.465270 4.273223 4.629342 1.073353 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.185471 0.000000 8 H 2.989725 2.496442 0.000000 9 H 2.205860 3.481154 2.580737 0.000000 10 H 1.083116 2.867014 3.902774 3.061547 0.000000 11 H 1.084867 2.280825 3.481154 2.496442 1.744142 12 H 2.180731 1.744142 3.061547 3.902774 2.270116 13 H 4.465270 4.120137 2.412186 4.309627 4.978041 14 H 3.807074 3.559132 3.039828 4.529475 3.976080 15 H 2.756614 4.757379 4.529475 3.039828 2.427090 16 H 3.484187 5.314846 4.309627 2.412186 3.682630 11 12 13 14 15 11 H 0.000000 12 H 2.867014 0.000000 13 H 5.314846 3.682630 0.000000 14 H 4.757379 2.427090 1.824718 0.000000 15 H 3.559132 3.976080 4.992222 4.369136 0.000000 16 H 4.120137 4.978041 4.942096 4.992222 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3438144 2.3860735 1.8686987 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7629512552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000061 0.000248 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 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) = -231.682757206 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029768 -0.000163411 0.000000369 2 6 0.000030827 -0.000340846 0.000216016 3 6 -0.000074662 0.000466732 0.000580025 4 6 -0.000074662 0.000466732 -0.000580025 5 6 0.000030827 -0.000340846 -0.000216016 6 6 0.000029768 -0.000163411 -0.000000369 7 1 0.000003041 -0.000012861 -0.000002577 8 1 -0.000068140 -0.000092299 -0.000000596 9 1 -0.000068140 -0.000092299 0.000000596 10 1 0.000003247 -0.000010874 0.000000712 11 1 0.000003041 -0.000012861 0.000002577 12 1 0.000003247 -0.000010874 -0.000000712 13 1 -0.000003628 0.000037327 0.000062006 14 1 0.000079547 0.000116231 0.000066632 15 1 0.000079547 0.000116231 -0.000066632 16 1 -0.000003628 0.000037327 -0.000062006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580025 RMS 0.000181914 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 = 0.000000134 at pt 17 Maximum DWI gradient std dev = 0.103474925 at pt 142 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.91069 # 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 -0.699270 0.894084 0.788858 2 6 0 0.438435 0.117319 1.407661 3 6 0 0.295026 -1.007029 2.075836 4 6 0 0.295026 -1.007029 -2.075836 5 6 0 0.438435 0.117319 -1.407661 6 6 0 -0.699270 0.894084 -0.788858 7 1 0 -0.657159 1.919918 1.139630 8 1 0 1.421299 0.535779 1.279665 9 1 0 1.421299 0.535779 -1.279665 10 1 0 -1.637092 0.477270 -1.135146 11 1 0 -0.657159 1.919918 -1.139630 12 1 0 -1.637092 0.477270 1.135146 13 1 0 1.134242 -1.525357 2.499085 14 1 0 -0.668393 -1.459691 2.223820 15 1 0 -0.668393 -1.459691 -2.223820 16 1 0 1.134242 -1.525357 -2.499085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501832 1.315743 0.000000 4 C 3.579012 3.663260 4.151671 0.000000 5 C 2.592766 2.815323 3.663260 1.315743 0.000000 6 C 1.577717 2.592766 3.579012 2.501832 1.510184 7 H 1.084965 2.126389 3.217165 4.451168 3.307323 8 H 2.205921 1.075878 2.069453 3.861105 2.891859 9 H 2.983955 2.891859 3.861105 2.069453 1.075878 10 H 2.180604 3.302006 4.030710 2.611727 2.124063 11 H 2.184760 3.307323 4.451168 3.217165 2.126389 12 H 1.083124 2.124063 2.611727 4.030710 3.302006 13 H 3.484298 2.091348 1.073354 4.680047 4.294787 14 H 2.756869 2.092402 1.074699 4.429460 4.110923 15 H 3.823276 4.110923 4.429460 1.074699 2.092402 16 H 4.475045 4.294787 4.680047 1.073354 2.091348 6 7 8 9 10 6 C 0.000000 7 H 2.184760 0.000000 8 H 2.983955 2.501087 0.000000 9 H 2.205921 3.476898 2.559329 0.000000 10 H 1.083124 2.866375 3.897241 3.062363 0.000000 11 H 1.084965 2.279261 3.476898 2.501087 1.743996 12 H 2.180604 1.743996 3.062363 3.897241 2.270291 13 H 4.475045 4.114262 2.411985 4.313888 4.989833 14 H 3.823276 3.549274 3.039761 4.541269 3.996604 15 H 2.756869 4.768090 4.541269 3.039761 2.423924 16 H 3.484298 5.321586 4.313888 2.411985 3.681187 11 12 13 14 15 11 H 0.000000 12 H 2.866375 0.000000 13 H 5.321586 3.681187 0.000000 14 H 4.768090 2.423924 1.824713 0.000000 15 H 3.549274 3.996604 5.055654 4.447640 0.000000 16 H 4.114262 4.989833 4.998169 5.055654 1.824713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4003745 2.3521220 1.8533387 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5313400797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000062 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 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) = -231.682854130 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.25D-02 4.29D-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= 1.63D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.47D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023659 -0.000133496 0.000002255 2 6 0.000022396 -0.000316718 0.000208782 3 6 -0.000059900 0.000415705 0.000425138 4 6 -0.000059900 0.000415705 -0.000425138 5 6 0.000022396 -0.000316718 -0.000208782 6 6 0.000023659 -0.000133496 -0.000002255 7 1 0.000002825 -0.000010544 -0.000002282 8 1 -0.000067084 -0.000084326 0.000007264 9 1 -0.000067084 -0.000084326 -0.000007264 10 1 0.000002562 -0.000008248 0.000000880 11 1 0.000002825 -0.000010544 0.000002282 12 1 0.000002562 -0.000008248 -0.000000880 13 1 -0.000002767 0.000032726 0.000046989 14 1 0.000078310 0.000104902 0.000043870 15 1 0.000078310 0.000104902 -0.000043870 16 1 -0.000002767 0.000032726 -0.000046989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425138 RMS 0.000151951 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 = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.124861539 at pt 189 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 12.20128 # 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 -0.697934 0.888450 0.788685 2 6 0 0.439225 0.113288 1.410595 3 6 0 0.293029 -0.997928 2.099923 4 6 0 0.293029 -0.997928 -2.099923 5 6 0 0.439225 0.113288 -1.410595 6 6 0 -0.697934 0.888450 -0.788685 7 1 0 -0.656034 1.914619 1.138800 8 1 0 1.423831 0.523273 1.269593 9 1 0 1.423831 0.523273 -1.269593 10 1 0 -1.635892 0.472114 -1.135206 11 1 0 -0.656034 1.914619 -1.138800 12 1 0 -1.635892 0.472114 1.135206 13 1 0 1.131707 -1.513864 2.527145 14 1 0 -0.672255 -1.441502 2.262487 15 1 0 -0.672255 -1.441502 -2.262487 16 1 0 1.131707 -1.513864 -2.527145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501954 1.315807 0.000000 4 C 3.589496 3.685093 4.199846 0.000000 5 C 2.594386 2.821191 3.685093 1.315807 0.000000 6 C 1.577370 2.594386 3.589496 2.501954 1.510225 7 H 1.085062 2.125619 3.210515 4.457911 3.308141 8 H 2.206018 1.075833 2.069351 3.866058 2.884605 9 H 2.978548 2.884605 3.866058 2.069351 1.075833 10 H 2.180472 3.303933 4.043244 2.610065 2.123843 11 H 2.184027 3.308141 4.457911 3.210515 2.125619 12 H 1.083133 2.123843 2.610065 4.043244 3.303933 13 H 3.484386 2.091373 1.073355 4.730680 4.316591 14 H 2.757069 2.092482 1.074689 4.489894 4.140567 15 H 3.839139 4.140567 4.489894 1.074689 2.092482 16 H 4.484800 4.316591 4.730680 1.073355 2.091373 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 2.978548 2.505751 0.000000 9 H 2.206018 3.473044 2.539186 0.000000 10 H 1.083133 2.865667 3.891989 3.063100 0.000000 11 H 1.085062 2.277600 3.473044 2.505751 1.743834 12 H 2.180472 1.743834 3.063100 3.891989 2.270412 13 H 4.484800 4.108286 2.411784 4.318621 5.001653 14 H 3.839139 3.539277 3.039696 4.552967 4.016820 15 H 2.757069 4.778343 4.552967 3.039696 2.421010 16 H 3.484386 5.328195 4.318621 2.411784 3.679838 11 12 13 14 15 11 H 0.000000 12 H 2.865667 0.000000 13 H 5.328195 3.679838 0.000000 14 H 4.778343 2.421010 1.824707 0.000000 15 H 3.539277 4.016820 5.118603 4.524974 0.000000 16 H 4.108286 5.001653 5.054290 5.118603 1.824707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4592604 2.3187938 1.8380281 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3009466119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000062 0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 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) = -231.682928610 A.U. after 10 cycles NFock= 10 Conv=0.19D-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= 4.26D-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= 1.59D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.51D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.78D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016903 -0.000103232 0.000003859 2 6 0.000015327 -0.000292341 0.000198762 3 6 -0.000045973 0.000364304 0.000276614 4 6 -0.000045973 0.000364304 -0.000276614 5 6 0.000015327 -0.000292341 -0.000198762 6 6 0.000016903 -0.000103232 -0.000003859 7 1 0.000002497 -0.000008215 -0.000001948 8 1 -0.000066585 -0.000076765 0.000014168 9 1 -0.000066585 -0.000076765 -0.000014168 10 1 0.000001921 -0.000005718 0.000001007 11 1 0.000002497 -0.000008215 0.000001948 12 1 0.000001921 -0.000005718 -0.000001007 13 1 -0.000001823 0.000027902 0.000032454 14 1 0.000077734 0.000094063 0.000022526 15 1 0.000077734 0.000094063 -0.000022526 16 1 -0.000001823 0.000027902 -0.000032454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364304 RMS 0.000125064 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 = 0.000000124 at pt 23 Maximum DWI gradient std dev = 0.158492727 at pt 188 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 12.49188 # 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 -0.696541 0.882697 0.788524 2 6 0 0.439963 0.109128 1.413720 3 6 0 0.291028 -0.988600 2.123881 4 6 0 0.291028 -0.988600 -2.123881 5 6 0 0.439963 0.109128 -1.413720 6 6 0 -0.696541 0.882697 -0.788524 7 1 0 -0.654811 1.909216 1.137926 8 1 0 1.426221 0.510381 1.260067 9 1 0 1.426221 0.510381 -1.260067 10 1 0 -1.634693 0.466938 -1.135245 11 1 0 -0.654811 1.909216 -1.137926 12 1 0 -1.634693 0.466938 1.135245 13 1 0 1.129107 -1.502112 2.555183 14 1 0 -0.676008 -1.422819 2.300613 15 1 0 -0.676008 -1.422819 -2.300613 16 1 0 1.129107 -1.502112 -2.555183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599882 3.706995 4.247763 0.000000 5 C 2.596137 2.827439 3.706995 1.315872 0.000000 6 C 1.577048 2.596137 3.599882 2.502044 1.510271 7 H 1.085156 2.124831 3.203757 4.464452 3.309039 8 H 2.206148 1.075787 2.069247 3.871268 2.877993 9 H 2.973460 2.877993 3.871268 2.069247 1.075787 10 H 2.180337 3.305970 4.055723 2.608523 2.123622 11 H 2.183275 3.309039 4.464452 3.203757 2.124831 12 H 1.083143 2.123622 2.608523 4.055723 3.305970 13 H 3.484450 2.091400 1.073355 4.781183 4.338571 14 H 2.757216 2.092566 1.074681 4.549710 4.169955 15 H 3.854685 4.169955 4.549710 1.074681 2.092566 16 H 4.494517 4.338571 4.781183 1.073355 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.183275 0.000000 8 H 2.973460 2.510448 0.000000 9 H 2.206148 3.469553 2.520134 0.000000 10 H 1.083143 2.864897 3.886978 3.063765 0.000000 11 H 1.085156 2.275851 3.469553 2.510448 1.743657 12 H 2.180337 1.743657 3.063765 3.886978 2.270489 13 H 4.494517 4.102212 2.411583 4.323718 5.013482 14 H 3.854685 3.529129 3.039633 4.564545 4.036753 15 H 2.757216 4.788158 4.564545 3.039633 2.418334 16 H 3.484450 5.334658 4.323718 2.411583 3.678583 11 12 13 14 15 11 H 0.000000 12 H 2.864897 0.000000 13 H 5.334658 3.678583 0.000000 14 H 4.788158 2.418334 1.824701 0.000000 15 H 3.529129 4.036753 5.181070 4.601227 0.000000 16 H 4.102212 5.013482 5.110365 5.181070 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5205200 2.2861257 1.8227936 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0722912741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Boat IRC\Test_boat IRC.chk" B after Tr= -0.000062 0.000279 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682981463 A.U. after 10 cycles NFock= 10 Conv=0.19D-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= 4.26D-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= 1.55D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009657 -0.000072653 0.000005224 2 6 0.000009389 -0.000267620 0.000186716 3 6 -0.000032788 0.000312432 0.000134182 4 6 -0.000032787 0.000312431 -0.000134183 5 6 0.000009389 -0.000267619 -0.000186716 6 6 0.000009657 -0.000072654 -0.000005224 7 1 0.000002071 -0.000005871 -0.000001581 8 1 -0.000066541 -0.000069477 0.000020329 9 1 -0.000066540 -0.000069477 -0.000020329 10 1 0.000001321 -0.000003267 0.000001105 11 1 0.000002071 -0.000005871 0.000001581 12 1 0.000001321 -0.000003267 -0.000001105 13 1 -0.000000811 0.000022888 0.000018428 14 1 0.000077702 0.000083569 0.000002398 15 1 0.000077701 0.000083569 -0.000002398 16 1 -0.000000811 0.000022888 -0.000018428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312432 RMS 0.000102526 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 = 0.000000100 at pt 248 Maximum DWI gradient std dev = 0.216518683 at pt 371 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 12.78248 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001455 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 0.29059 3 -0.00423 0.58109 4 -0.00885 0.87159 5 -0.01441 1.16208 6 -0.02043 1.45256 7 -0.02657 1.74304 8 -0.03256 2.03354 9 -0.03819 2.32402 10 -0.04333 2.61446 11 -0.04788 2.90481 12 -0.05181 3.19503 13 -0.05518 3.48518 14 -0.05807 3.77540 15 -0.06059 4.06575 16 -0.06279 4.35621 17 -0.06472 4.64673 18 -0.06642 4.93727 19 -0.06791 5.22783 20 -0.06923 5.51839 21 -0.07038 5.80895 22 -0.07140 6.09949 23 -0.07230 6.39001 24 -0.07311 6.68052 25 -0.07384 6.97102 26 -0.07450 7.26154 27 -0.07511 7.55207 28 -0.07567 7.84262 29 -0.07619 8.13319 30 -0.07667 8.42376 31 -0.07711 8.71434 32 -0.07753 9.00492 33 -0.07791 9.29549 34 -0.07825 9.58606 35 -0.07856 9.87663 36 -0.07885 10.16720 37 -0.07910 10.45778 38 -0.07932 10.74835 39 -0.07952 11.03893 40 -0.07969 11.32951 41 -0.07983 11.62010 42 -0.07996 11.91069 43 -0.08005 12.20128 44 -0.08013 12.49188 45 -0.08018 12.78248 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696541 0.882697 0.788524 2 6 0 0.439963 0.109128 1.413720 3 6 0 0.291028 -0.988600 2.123881 4 6 0 0.291028 -0.988600 -2.123881 5 6 0 0.439963 0.109128 -1.413720 6 6 0 -0.696541 0.882697 -0.788524 7 1 0 -0.654811 1.909216 1.137926 8 1 0 1.426221 0.510381 1.260067 9 1 0 1.426221 0.510381 -1.260067 10 1 0 -1.634693 0.466938 -1.135245 11 1 0 -0.654811 1.909216 -1.137926 12 1 0 -1.634693 0.466938 1.135245 13 1 0 1.129107 -1.502112 2.555183 14 1 0 -0.676008 -1.422819 2.300613 15 1 0 -0.676008 -1.422819 -2.300613 16 1 0 1.129107 -1.502112 -2.555183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599882 3.706995 4.247763 0.000000 5 C 2.596137 2.827439 3.706995 1.315872 0.000000 6 C 1.577048 2.596137 3.599882 2.502044 1.510271 7 H 1.085156 2.124831 3.203757 4.464452 3.309039 8 H 2.206148 1.075787 2.069247 3.871268 2.877993 9 H 2.973460 2.877993 3.871268 2.069247 1.075787 10 H 2.180337 3.305970 4.055723 2.608523 2.123622 11 H 2.183275 3.309039 4.464452 3.203757 2.124831 12 H 1.083143 2.123622 2.608523 4.055723 3.305970 13 H 3.484450 2.091400 1.073355 4.781183 4.338571 14 H 2.757216 2.092566 1.074681 4.549710 4.169955 15 H 3.854685 4.169955 4.549710 1.074681 2.092566 16 H 4.494517 4.338571 4.781183 1.073355 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.183275 0.000000 8 H 2.973460 2.510448 0.000000 9 H 2.206148 3.469553 2.520134 0.000000 10 H 1.083143 2.864897 3.886978 3.063765 0.000000 11 H 1.085156 2.275851 3.469553 2.510448 1.743657 12 H 2.180337 1.743657 3.063765 3.886978 2.270489 13 H 4.494517 4.102212 2.411583 4.323718 5.013482 14 H 3.854685 3.529129 3.039633 4.564545 4.036753 15 H 2.757216 4.788158 4.564545 3.039633 2.418334 16 H 3.484450 5.334658 4.323718 2.411583 3.678583 11 12 13 14 15 11 H 0.000000 12 H 2.864897 0.000000 13 H 5.334658 3.678583 0.000000 14 H 4.788158 2.418334 1.824701 0.000000 15 H 3.529129 4.036753 5.181070 4.601227 0.000000 16 H 4.102212 5.013482 5.110365 5.181070 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5205200 2.2861257 1.8227936 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94561 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02260 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09250 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17162 1.20484 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69494 Alpha virt. eigenvalues -- 1.76721 1.92581 1.95782 2.14928 2.25500 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449933 0.273401 -0.080677 0.001234 -0.066236 0.219590 2 C 0.273401 5.266309 0.548940 0.000078 -0.016520 -0.066236 3 C -0.080677 0.548940 5.187930 -0.000279 0.000078 0.001234 4 C 0.001234 0.000078 -0.000279 5.187930 0.548940 -0.080677 5 C -0.066236 -0.016520 0.000078 0.548940 5.266309 0.273401 6 C 0.219590 -0.066236 0.001234 -0.080677 0.273401 5.449933 7 H 0.387063 -0.049892 0.001227 -0.000032 0.002763 -0.044977 8 H -0.040297 0.399457 -0.040924 -0.000010 0.000221 0.000131 9 H 0.000131 0.000221 -0.000010 -0.040924 0.399457 -0.040297 10 H -0.038855 0.002677 0.000000 0.001106 -0.051180 0.394154 11 H -0.044977 0.002763 -0.000032 0.001227 -0.049892 0.387063 12 H 0.394154 -0.051180 0.001106 0.000000 0.002677 -0.038855 13 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 14 H -0.001809 -0.055099 0.400191 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001809 16 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 7 8 9 10 11 12 1 C 0.387063 -0.040297 0.000131 -0.038855 -0.044977 0.394154 2 C -0.049892 0.399457 0.000221 0.002677 0.002763 -0.051180 3 C 0.001227 -0.040924 -0.000010 0.000000 -0.000032 0.001106 4 C -0.000032 -0.000010 -0.040924 0.001106 0.001227 0.000000 5 C 0.002763 0.000221 0.399457 -0.051180 -0.049892 0.002677 6 C -0.044977 0.000131 -0.040297 0.394154 0.387063 -0.038855 7 H 0.508363 -0.000748 0.000056 0.001904 -0.003544 -0.024084 8 H -0.000748 0.460227 0.000980 -0.000009 0.000056 0.002234 9 H 0.000056 0.000980 0.460227 0.002234 -0.000748 -0.000009 10 H 0.001904 -0.000009 0.002234 0.491358 -0.024084 -0.004466 11 H -0.003544 0.000056 -0.000748 -0.024084 0.508363 0.001904 12 H -0.024084 0.002234 -0.000009 -0.004466 0.001904 0.491358 13 H -0.000067 -0.002069 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002441 15 H -0.000001 0.000001 0.002321 0.002441 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002069 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001809 0.000013 -0.000069 2 C -0.051075 -0.055099 0.000029 0.000017 3 C 0.395933 0.400191 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400191 0.395933 5 C 0.000017 0.000029 -0.055099 -0.051075 6 C -0.000069 0.000013 -0.001809 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002069 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002069 10 H 0.000001 -0.000005 0.002441 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002441 -0.000005 0.000001 13 H 0.468128 -0.021811 0.000000 0.000000 14 H -0.021811 0.471030 0.000000 0.000000 15 H 0.000000 0.000000 0.471030 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468128 Mulliken charges: 1 1 C -0.455287 2 C -0.203892 3 C -0.414715 4 C -0.414715 5 C -0.203892 6 C -0.455287 7 H 0.221907 8 H 0.218431 9 H 0.218431 10 H 0.222658 11 H 0.221907 12 H 0.222658 13 H 0.208255 14 H 0.202644 15 H 0.202644 16 H 0.208255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010722 2 C 0.014538 3 C -0.003817 4 C -0.003817 5 C 0.014538 6 C -0.010722 APT charges: 1 1 C -0.964571 2 C -0.451242 3 C -0.904009 4 C -0.904009 5 C -0.451242 6 C -0.964571 7 H 0.487199 8 H 0.400960 9 H 0.400960 10 H 0.427472 11 H 0.487199 12 H 0.427472 13 H 0.582252 14 H 0.421938 15 H 0.421938 16 H 0.582252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049900 2 C -0.050282 3 C 0.100182 4 C 0.100182 5 C -0.050282 6 C -0.049900 Electronic spatial extent (au): = 723.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1071 Y= 0.3396 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4775 YY= -38.0840 ZZ= -41.7797 XY= 0.5824 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3029 YY= 0.6964 ZZ= -2.9993 XY= 0.5824 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2766 YYY= 1.9508 ZZZ= 0.0000 XYY= 0.2609 XXY= -1.3568 XXZ= 0.0000 XZZ= 0.6510 YZZ= -8.2677 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8904 YYYY= -219.7854 ZZZZ= -685.2403 XXXY= 38.1673 XXXZ= 0.0000 YYYX= 35.5907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2243 XXZZ= -120.6375 YYZZ= -130.1621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.3416 N-N= 2.190722912741D+02 E-N=-9.764104212847D+02 KE= 2.312658040961D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.637 2.720 56.061 0.000 0.000 39.905 This type of calculation cannot be archived. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:47:18 2015.