Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2052. 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 25-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\data\BN711CHAIR_TS_GUESS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=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 -0.97517 -1.20775 -0.25633 H -0.82038 -1.28009 -1.31691 H -1.29738 -2.12774 0.19928 C -1.41272 -0.00203 0.27746 H -1.80519 -0.00199 1.27916 C -0.97899 1.20451 -0.25733 H -0.82392 1.27622 -1.31789 H -1.30392 2.12399 0.19739 C 0.97502 1.20746 0.25744 H 0.81924 1.27852 1.31793 H 1.2968 2.12793 -0.19732 C 1.41277 0.00248 -0.27767 H 1.80519 0.00371 -1.27939 C 0.97924 -1.20462 0.2564 H 0.82455 -1.27708 1.31698 H 1.30411 -2.12371 -0.1991 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 -0.975165 -1.207754 -0.256328 2 1 0 -0.820383 -1.280094 -1.316905 3 1 0 -1.297380 -2.127736 0.199281 4 6 0 -1.412723 -0.002032 0.277459 5 1 0 -1.805194 -0.001994 1.279164 6 6 0 -0.978987 1.204509 -0.257331 7 1 0 -0.823919 1.276215 -1.317890 8 1 0 -1.303917 2.123987 0.197394 9 6 0 0.975019 1.207462 0.257443 10 1 0 0.819239 1.278518 1.317934 11 1 0 1.296795 2.127927 -0.197321 12 6 0 1.412769 0.002483 -0.277668 13 1 0 1.805187 0.003707 -1.279392 14 6 0 0.979238 -1.204623 0.256400 15 1 0 0.824553 -1.277082 1.316975 16 1 0 1.304113 -2.123714 -0.199095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075997 1.801345 0.000000 4 C 1.389299 2.127512 2.130266 0.000000 5 H 2.121448 3.056627 2.437786 1.075847 0.000000 6 C 2.412266 2.705754 3.378421 1.389197 2.121105 7 H 2.705530 2.556312 3.756708 2.127380 3.056372 8 H 3.378526 3.756950 4.251728 2.130307 2.437478 9 C 3.146498 3.448184 4.036177 2.676675 3.199419 10 H 3.446699 4.022093 4.163415 2.775617 2.920422 11 H 4.036341 4.165395 4.999770 3.479027 4.042141 12 C 2.677192 2.777046 3.479974 2.879512 3.574777 13 H 3.200727 2.922870 4.044187 3.574740 4.425053 14 C 2.020542 2.391573 2.457314 2.677339 3.200847 15 H 2.391458 3.105342 2.544691 2.777004 2.922815 16 H 2.457105 2.544539 2.631822 3.479919 4.044099 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076008 1.801444 0.000000 9 C 2.020678 2.392191 2.457066 0.000000 10 H 2.391768 3.106049 2.545235 1.074224 0.000000 11 H 2.456723 2.545293 2.630498 1.075921 1.801542 12 C 2.676897 2.776190 3.479489 1.389224 2.127555 13 H 3.199712 2.921123 4.042649 2.121336 3.056688 14 C 3.146821 3.447364 4.036821 2.412089 2.705262 15 H 3.448114 4.022350 4.165467 2.705218 2.555606 16 H 4.036460 4.164101 5.000199 3.378382 3.756549 11 12 13 14 15 11 H 0.000000 12 C 2.130122 0.000000 13 H 2.437550 1.075846 0.000000 14 C 3.378253 1.389346 2.121535 0.000000 15 H 3.756353 2.127480 3.056662 1.074243 0.000000 16 H 4.251648 2.130421 2.438040 1.075987 1.801453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911128 4.0330593 2.4715025 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7568265205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 SCF restart from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000001 -0.001204 -0.000001 Rot= 0.999996 0.000007 -0.002772 0.000000 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322075 A.U. after 13 cycles NFock= 13 Conv=0.38D-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=4700965. There are 51 degrees of 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 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10053 -1.03225 -0.95521 -0.87199 Alpha occ. eigenvalues -- -0.76465 -0.74765 -0.65472 -0.63083 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50800 -0.50746 -0.50298 Alpha occ. eigenvalues -- -0.47905 -0.33699 -0.28111 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28003 0.28799 0.30967 Alpha virt. eigenvalues -- 0.32788 0.33093 0.34111 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38456 0.38827 0.41866 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57357 0.88007 0.88841 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98267 1.06941 1.07130 Alpha virt. eigenvalues -- 1.07497 1.09151 1.12143 1.14687 1.20023 Alpha virt. eigenvalues -- 1.26114 1.28950 1.29580 1.31544 1.33183 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40632 1.41966 1.43377 Alpha virt. eigenvalues -- 1.45985 1.48868 1.61270 1.62748 1.67675 Alpha virt. eigenvalues -- 1.77728 1.95830 2.00030 2.28252 2.30803 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373052 0.397087 0.387640 0.438443 -0.042333 -0.112865 2 H 0.397087 0.474382 -0.024095 -0.049698 0.002271 0.000557 3 H 0.387640 -0.024095 0.471832 -0.044477 -0.002377 0.003386 4 C 0.438443 -0.049698 -0.044477 5.303592 0.407690 0.438500 5 H -0.042333 0.002271 -0.002377 0.407690 0.468677 -0.042391 6 C -0.112865 0.000557 0.003386 0.438500 -0.042391 5.373248 7 H 0.000559 0.001852 -0.000042 -0.049714 0.002273 0.397095 8 H 0.003384 -0.000042 -0.000062 -0.044468 -0.002376 0.387638 9 C -0.018469 0.000461 0.000187 -0.055806 0.000214 0.093169 10 H 0.000462 -0.000005 -0.000011 -0.006407 0.000399 -0.021022 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010561 12 C -0.055749 -0.006390 0.001084 -0.052556 0.000010 -0.055773 13 H 0.000218 0.000396 -0.000016 0.000009 0.000004 0.000213 14 C 0.093381 -0.021037 -0.010547 -0.055725 0.000218 -0.018457 15 H -0.021039 0.000962 -0.000566 -0.006388 0.000396 0.000461 16 H -0.010556 -0.000566 -0.000290 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000559 0.003384 -0.018469 0.000462 0.000187 -0.055749 2 H 0.001852 -0.000042 0.000461 -0.000005 -0.000011 -0.006390 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049714 -0.044468 -0.055806 -0.006407 0.001084 -0.052556 5 H 0.002273 -0.002376 0.000214 0.000399 -0.000016 0.000010 6 C 0.397095 0.387638 0.093169 -0.021022 -0.010561 -0.055773 7 H 0.474342 -0.024081 -0.020997 0.000961 -0.000563 -0.006398 8 H -0.024081 0.471760 -0.010550 -0.000563 -0.000293 0.001084 9 C -0.020997 -0.010550 5.373181 0.397112 0.387644 0.438540 10 H 0.000961 -0.000563 0.397112 0.474258 -0.024057 -0.049681 11 H -0.000563 -0.000293 0.387644 -0.024057 0.471719 -0.044492 12 C -0.006398 0.001084 0.438540 -0.049681 -0.044492 5.303627 13 H 0.000398 -0.000016 -0.042344 0.002269 -0.002372 0.407690 14 C 0.000461 0.000187 -0.112925 0.000561 0.003387 0.438400 15 H -0.000005 -0.000011 0.000558 0.001852 -0.000042 -0.049707 16 H -0.000011 0.000000 0.003385 -0.000041 -0.000062 -0.044457 13 14 15 16 1 C 0.000218 0.093381 -0.021039 -0.010556 2 H 0.000396 -0.021037 0.000962 -0.000566 3 H -0.000016 -0.010547 -0.000566 -0.000290 4 C 0.000009 -0.055725 -0.006388 0.001083 5 H 0.000004 0.000218 0.000396 -0.000016 6 C 0.000213 -0.018457 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042344 -0.112925 0.000558 0.003385 10 H 0.002269 0.000561 0.001852 -0.000041 11 H -0.002372 0.003387 -0.000042 -0.000062 12 C 0.407690 0.438400 -0.049707 -0.044457 13 H 0.468577 -0.042314 0.002270 -0.002371 14 C -0.042314 5.373039 0.397095 0.387638 15 H 0.002270 0.397095 0.474337 -0.024078 16 H -0.002371 0.387638 -0.024078 0.471780 Mulliken charges: 1 1 C -0.433400 2 H 0.223876 3 H 0.218355 4 C -0.225163 5 H 0.207358 6 C -0.433386 7 H 0.223871 8 H 0.218409 9 C -0.433361 10 H 0.223913 11 H 0.218448 12 C -0.225230 13 H 0.207390 14 C -0.433359 15 H 0.223904 16 H 0.218377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C -0.017805 6 C 0.008894 9 C 0.009000 12 C -0.017840 14 C 0.008921 APT charges: 1 1 C -0.980349 2 H 0.401517 3 H 0.531855 4 C -0.374063 5 H 0.467645 6 C -0.979908 7 H 0.401401 8 H 0.531895 9 C -0.979765 10 H 0.401301 11 H 0.531783 12 C -0.374197 13 H 0.467741 14 C -0.980120 15 H 0.401401 16 H 0.531863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046977 4 C 0.093582 6 C -0.046611 9 C -0.046682 12 C 0.093544 14 C -0.046856 Electronic spatial extent (au): = 569.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6410 ZZ= -36.8776 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3238 ZZ= 2.0873 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0069 ZZZ= -0.0002 XYY= -0.0015 XXY= 0.0011 XXZ= -0.0020 XZZ= 0.0007 YZZ= -0.0001 YYZ= -0.0011 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6832 YYYY= -308.1819 ZZZZ= -86.4927 XXXY= -0.1009 XXXZ= -13.2742 YYYX= -0.0346 YYYZ= -0.0184 ZZZX= -2.6711 ZZZY= -0.0034 XXYY= -111.5056 XXZZ= -73.4757 YYZZ= -68.8212 XXYZ= -0.0094 YYXZ= -4.0301 ZZXY= -0.0041 N-N= 2.317568265205D+02 E-N=-1.001854240987D+03 KE= 2.312265711551D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.873 -0.013 69.195 -7.404 -0.012 45.864 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 0.000059305 -0.000052426 -0.000067510 2 1 -0.000061377 0.000040584 -0.000001414 3 1 -0.000008324 0.000012313 0.000016118 4 6 0.000021714 0.000007979 -0.000040503 5 1 0.000014988 -0.000031864 0.000005205 6 6 0.000012439 0.000042266 -0.000030679 7 1 -0.000024213 -0.000016274 -0.000002834 8 1 -0.000025553 -0.000028297 0.000004302 9 6 -0.000046426 0.000024596 -0.000069521 10 1 0.000080308 -0.000021204 0.000001193 11 1 0.000051647 0.000045245 0.000008267 12 6 -0.000057050 -0.000042393 0.000158507 13 1 -0.000019369 -0.000007174 0.000006423 14 6 -0.000106770 -0.000008517 0.000014707 15 1 0.000080386 0.000021761 0.000003231 16 1 0.000028296 0.000013404 -0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158507 RMS 0.000044474 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 0.3143 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 -0.997949 -1.204312 -0.259535 2 1 0 -0.809824 -1.277687 -1.314069 3 1 0 -1.297321 -2.128848 0.201460 4 6 0 -1.412726 -0.008975 0.277465 5 1 0 -1.805203 -0.004870 1.279168 6 6 0 -0.956239 1.208021 -0.254101 7 1 0 -0.834465 1.278589 -1.320710 8 1 0 -1.304018 2.122873 0.195225 9 6 0 0.952239 1.210906 0.254216 10 1 0 0.829755 1.280930 1.320770 11 1 0 1.296908 2.126818 -0.195135 12 6 0 1.412770 -0.004460 -0.277671 13 1 0 1.805171 0.000829 -1.279396 14 6 0 1.001990 -1.201105 0.259609 15 1 0 0.813966 -1.274706 1.314140 16 1 0 1.304029 -2.124820 -0.201271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073694 0.000000 3 H 1.075595 1.805258 0.000000 4 C 1.374496 2.122759 2.124372 0.000000 5 H 2.111380 3.055441 2.435298 1.075855 0.000000 6 C 2.412700 2.706236 3.385050 1.404287 2.131375 7 H 2.705110 2.556403 3.760566 2.132222 3.057608 8 H 3.372039 3.753133 4.251731 2.136202 2.439962 9 C 3.146498 3.428918 4.027065 2.661148 3.183099 10 H 3.466164 4.022079 4.171797 2.789456 2.932237 11 H 4.045608 4.157040 4.999800 3.482396 4.042370 12 C 2.692868 2.763178 3.476662 2.879518 3.574786 13 H 3.217137 2.911014 4.043998 3.574742 4.425052 14 C 2.066223 2.401042 2.480105 2.693019 3.217268 15 H 2.400925 3.089367 2.534787 2.763138 2.910971 16 H 2.479886 2.534626 2.632343 3.476600 4.043910 6 7 8 9 10 6 C 0.000000 7 H 1.075855 0.000000 8 H 1.076939 1.797597 0.000000 9 C 1.975014 2.382705 2.434308 0.000000 10 H 2.382291 3.122027 2.555133 1.075846 0.000000 11 H 2.433996 2.555222 2.630059 1.076851 1.797701 12 C 2.661366 2.790019 3.482831 1.404317 2.132404 13 H 3.183384 2.932926 4.042850 2.131607 3.057935 14 C 3.146816 3.466822 4.046066 2.412530 2.704852 15 H 3.428839 4.022322 4.157087 2.705702 2.555693 16 H 4.027335 4.172468 5.000201 3.385010 3.760409 11 12 13 14 15 11 H 0.000000 12 C 2.136020 0.000000 13 H 2.440037 1.075854 0.000000 14 C 3.371771 1.374543 2.111465 0.000000 15 H 3.752534 2.122723 3.055472 1.073688 0.000000 16 H 4.251648 2.124520 2.435545 1.075587 1.805360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910437 4.0322203 2.4711709 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557964662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000020 -0.000018 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620543760 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 3.82D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.012495838 0.001154795 -0.002255279 2 1 0.000432856 0.000201529 0.000498275 3 1 -0.000068712 0.000102038 0.000027536 4 6 -0.000035558 -0.003549732 0.000314362 5 1 -0.000034947 -0.000165082 -0.000009628 6 6 0.012693695 0.002399835 0.001519786 7 1 -0.000424562 0.000050492 0.000248644 8 1 -0.000021240 -0.000221439 -0.000161611 9 6 -0.012735048 0.002344654 -0.001619766 10 1 0.000480611 0.000046901 -0.000249744 11 1 0.000049275 -0.000148244 0.000175052 12 6 0.000010126 -0.003600741 -0.000196498 13 1 0.000030352 -0.000140336 0.000021001 14 6 0.012445001 0.001240536 0.002201519 15 1 -0.000414195 0.000181088 -0.000496638 16 1 0.000088185 0.000103707 -0.000017011 ------------------------------------------------------------------- Cartesian Forces: Max 0.012735048 RMS 0.003793410 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 = 0.000006072 at pt 1 Maximum DWI gradient std dev = 0.024379882 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.31423 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020698 -1.201705 -0.262991 2 1 0 -0.799033 -1.274757 -1.310106 3 1 0 -1.299809 -2.129691 0.202549 4 6 0 -1.412623 -0.015527 0.277885 5 1 0 -1.806435 -0.007804 1.279009 6 6 0 -0.933286 1.211948 -0.250728 7 1 0 -0.842695 1.280508 -1.321761 8 1 0 -1.304781 2.121370 0.192668 9 6 0 0.929286 1.214834 0.250760 10 1 0 0.838453 1.282889 1.321817 11 1 0 1.297859 2.125543 -0.192434 12 6 0 1.412655 -0.011008 -0.277983 13 1 0 1.806373 -0.001988 -1.279131 14 6 0 1.024670 -1.198414 0.263026 15 1 0 0.803283 -1.272023 1.310157 16 1 0 1.306726 -2.125560 -0.202400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072809 0.000000 3 H 1.075076 1.808263 0.000000 4 C 1.361312 2.117514 2.118512 0.000000 5 H 2.102510 3.053448 2.432662 1.075824 0.000000 6 C 2.415267 2.706290 3.392101 1.419820 2.142494 7 H 2.704452 2.555665 3.763235 2.136210 3.058194 8 H 3.366178 3.748038 4.251076 2.141313 2.442371 9 C 3.147386 3.409025 4.019582 2.645574 3.168013 10 H 3.484432 4.018697 4.179788 2.800539 2.943323 11 H 4.056016 4.148275 5.001091 3.485985 4.043878 12 C 2.709094 2.748436 3.475225 2.879445 3.575860 13 H 3.234840 2.899834 4.046092 3.575810 4.426793 14 C 2.111926 2.409660 2.504822 2.709213 3.234954 15 H 2.409698 3.071351 2.526932 2.748564 2.899973 16 H 2.504812 2.526875 2.637807 3.475309 4.046138 6 7 8 9 10 6 C 0.000000 7 H 1.077042 0.000000 8 H 1.077802 1.792782 0.000000 9 C 1.928905 2.370033 2.411688 0.000000 10 H 2.370019 3.132853 2.563489 1.077054 0.000000 11 H 2.411651 2.563481 2.630980 1.077802 1.792784 12 C 2.645715 2.800731 3.486116 1.419825 2.136174 13 H 3.168120 2.943497 4.044023 2.142546 3.058220 14 C 3.147598 3.484774 4.056137 2.415163 2.704178 15 H 3.409126 4.018911 4.148232 2.706040 2.555180 16 H 4.019820 4.180225 5.001246 3.392056 3.762983 11 12 13 14 15 11 H 0.000000 12 C 2.141342 0.000000 13 H 2.442516 1.075822 0.000000 14 C 3.366120 1.361306 2.102556 0.000000 15 H 3.747777 2.117470 3.053455 1.072807 0.000000 16 H 4.251124 2.118552 2.432808 1.075071 1.808261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886020 4.0300959 2.4694073 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7408829488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000019 -0.000013 0.000004 Rot= 1.000000 -0.000003 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623959803 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of 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 9.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.65D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.022676235 0.001828415 -0.003951569 2 1 0.000829024 0.000256329 0.000660638 3 1 -0.000350022 0.000017382 -0.000006330 4 6 0.000021257 -0.005639428 0.000698651 5 1 -0.000154348 -0.000216488 -0.000031252 6 6 0.022879409 0.003859681 0.003359498 7 1 -0.000532437 0.000134383 0.000229231 8 1 0.000087318 -0.000257443 -0.000248040 9 6 -0.022876637 0.003810671 -0.003357774 10 1 0.000534224 0.000139203 -0.000237585 11 1 -0.000085448 -0.000258551 0.000246143 12 6 -0.000009570 -0.005627472 -0.000681976 13 1 0.000154779 -0.000216089 0.000033035 14 6 0.022657480 0.001901681 0.003943436 15 1 -0.000831034 0.000249721 -0.000658404 16 1 0.000352238 0.000018005 0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879409 RMS 0.006820103 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 = 0.000017065 at pt 27 Maximum DWI gradient std dev = 0.017252471 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 0.62835 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043634 -1.199817 -0.266699 2 1 0 -0.788781 -1.272133 -1.305559 3 1 0 -1.305638 -2.130544 0.202419 4 6 0 -1.412531 -0.021116 0.278577 5 1 0 -1.808829 -0.009992 1.278636 6 6 0 -0.910210 1.215660 -0.247056 7 1 0 -0.847988 1.282178 -1.321461 8 1 0 -1.303647 2.119819 0.190359 9 6 0 0.906211 1.218490 0.247086 10 1 0 0.843750 1.284613 1.321502 11 1 0 1.296744 2.123992 -0.190150 12 6 0 1.412577 -0.016589 -0.278662 13 1 0 1.808774 -0.004168 -1.278744 14 6 0 1.047590 -1.196453 0.266728 15 1 0 0.793015 -1.269467 1.305608 16 1 0 1.312572 -2.126382 -0.202297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072105 0.000000 3 H 1.074696 1.810527 0.000000 4 C 1.350092 2.112723 2.113508 0.000000 5 H 2.095058 3.051485 2.430676 1.075776 0.000000 6 C 2.419239 2.706342 3.399334 1.434653 2.153480 7 H 2.703904 2.555047 3.765412 2.139487 3.058337 8 H 3.361026 3.742753 4.250381 2.145516 2.444515 9 C 3.148663 3.389234 4.013764 2.629482 3.153522 10 H 3.500999 4.012924 4.187543 2.807743 2.951951 11 H 4.065825 4.138505 5.002758 3.487315 4.044231 12 C 2.726379 2.734390 3.476915 2.879544 3.578083 13 H 3.254235 2.890631 4.051528 3.578036 4.430268 14 C 2.158188 2.418692 2.532656 2.726492 3.254348 15 H 2.418735 3.052913 2.522464 2.734521 2.890777 16 H 2.532662 2.522422 2.649309 3.477007 4.051594 6 7 8 9 10 6 C 0.000000 7 H 1.078259 0.000000 8 H 1.078716 1.787420 0.000000 9 C 1.882437 2.354062 2.387275 0.000000 10 H 2.354041 3.138031 2.566782 1.078259 0.000000 11 H 2.387248 2.566786 2.628087 1.078715 1.787415 12 C 2.629597 2.807914 3.487419 1.434656 2.139443 13 H 3.153607 2.952099 4.044347 2.153524 3.058350 14 C 3.148848 3.501310 4.065933 2.419157 2.703661 15 H 3.389336 4.013137 4.138482 2.706143 2.554633 16 H 4.013977 4.187938 5.002900 3.399300 3.765188 11 12 13 14 15 11 H 0.000000 12 C 2.145539 0.000000 13 H 2.444642 1.075774 0.000000 14 C 3.360977 1.350090 2.095095 0.000000 15 H 3.742538 2.112692 3.051495 1.072106 0.000000 16 H 4.250421 2.113542 2.430791 1.074694 1.810531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5852082 4.0261153 2.4665362 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7186113907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000001 -0.000012 -0.000001 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628948216 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700885. There are 51 degrees of 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 8.62D-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= 1.83D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 3.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-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. 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 -0.029232965 0.001530409 -0.005348766 2 1 0.000920513 0.000293974 0.000775288 3 1 -0.000879094 -0.000034494 -0.000126371 4 6 0.000124085 -0.006019812 0.001176150 5 1 -0.000307629 -0.000205591 -0.000056589 6 6 0.029357354 0.004541910 0.004784339 7 1 -0.000357555 0.000151180 0.000300991 8 1 0.000286763 -0.000272973 -0.000259566 9 6 -0.029360412 0.004467768 -0.004788004 10 1 0.000358145 0.000156083 -0.000301315 11 1 -0.000283970 -0.000273446 0.000257531 12 6 -0.000109939 -0.006013523 -0.001161817 13 1 0.000307989 -0.000204448 0.000057788 14 6 0.029219022 0.001625248 0.005342333 15 1 -0.000922211 0.000288134 -0.000775882 16 1 0.000879903 -0.000030419 0.000123890 ------------------------------------------------------------------- Cartesian Forces: Max 0.029360412 RMS 0.008734232 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 = 0.000017496 at pt 28 Maximum DWI gradient std dev = 0.010885205 at pt 25 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 0.94248 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066753 -1.198696 -0.270755 2 1 0 -0.780310 -1.269813 -1.300840 3 1 0 -1.316015 -2.131380 0.200804 4 6 0 -1.412361 -0.025596 0.279525 5 1 0 -1.812230 -0.011407 1.278071 6 6 0 -0.887151 1.219022 -0.243067 7 1 0 -0.850038 1.283507 -1.319920 8 1 0 -1.300400 2.118262 0.188483 9 6 0 0.883149 1.221792 0.243094 10 1 0 0.845804 1.285980 1.319957 11 1 0 1.293517 2.122427 -0.188291 12 6 0 1.412417 -0.021066 -0.279600 13 1 0 1.812177 -0.005570 -1.278168 14 6 0 1.070700 -1.195257 0.270779 15 1 0 0.784529 -1.267196 1.300884 16 1 0 1.322956 -2.127173 -0.200702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071533 0.000000 3 H 1.074429 1.812240 0.000000 4 C 1.341050 2.108344 2.109456 0.000000 5 H 2.089079 3.049463 2.429201 1.075728 0.000000 6 C 2.424538 2.706399 3.406778 1.448455 2.164159 7 H 2.703525 2.554343 3.767119 2.142004 3.058132 8 H 3.356740 3.737329 4.249688 2.148710 2.446357 9 C 3.150384 3.370299 4.010220 2.612789 3.139589 10 H 3.515944 4.005609 4.195750 2.811057 2.958059 11 H 4.075235 4.128658 5.005590 3.486350 4.043406 12 C 2.744664 2.722196 3.482607 2.879585 3.581170 13 H 3.275160 2.884408 4.061036 3.581124 4.435168 14 C 2.204989 2.429358 2.564689 2.744772 3.275274 15 H 2.429401 3.036066 2.523742 2.722328 2.884560 16 H 2.564700 2.523707 2.669343 3.482700 4.061111 6 7 8 9 10 6 C 0.000000 7 H 1.079420 0.000000 8 H 1.079649 1.781831 0.000000 9 C 1.835844 2.334686 2.361043 0.000000 10 H 2.334665 3.137648 2.564979 1.079421 0.000000 11 H 2.361029 2.564995 2.621142 1.079648 1.781826 12 C 2.612885 2.811206 3.486431 1.448457 2.141962 13 H 3.139655 2.958184 4.043496 2.164197 3.058143 14 C 3.150550 3.516224 4.075328 2.424472 2.703311 15 H 3.370398 4.005810 4.128643 2.706235 2.553983 16 H 4.010410 4.196104 5.005715 3.406751 3.766921 11 12 13 14 15 11 H 0.000000 12 C 2.148729 0.000000 13 H 2.446470 1.075727 0.000000 14 C 3.356698 1.341049 2.089110 0.000000 15 H 3.737146 2.108320 3.049471 1.071534 0.000000 16 H 4.249721 2.109482 2.429294 1.074428 1.812243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809751 4.0199834 2.4625317 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6858128150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000006 -0.000001 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634811340 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700917. There are 51 degrees of 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 7.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.19D-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. 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 -0.032433056 0.000796746 -0.006281104 2 1 0.000774161 0.000260385 0.000795219 3 1 -0.001560999 -0.000070722 -0.000310847 4 6 0.000296104 -0.005150258 0.001603075 5 1 -0.000456952 -0.000115199 -0.000085343 6 6 0.032024263 0.004399806 0.005706556 7 1 -0.000004593 0.000127004 0.000400527 8 1 0.000570856 -0.000262117 -0.000217200 9 6 -0.032028402 0.004313923 -0.005709267 10 1 0.000004861 0.000130422 -0.000400841 11 1 -0.000568597 -0.000263704 0.000215309 12 6 -0.000283811 -0.005145706 -0.001590904 13 1 0.000457044 -0.000113541 0.000086322 14 6 0.032423189 0.000902060 0.006275468 15 1 -0.000775709 0.000255526 -0.000795733 16 1 0.001561642 -0.000064623 0.000308762 ------------------------------------------------------------------- Cartesian Forces: Max 0.032433056 RMS 0.009580353 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 = 0.000014761 at pt 33 Maximum DWI gradient std dev = 0.007883708 at pt 25 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 1.25658 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090117 -1.198232 -0.275144 2 1 0 -0.774217 -1.268074 -1.296214 3 1 0 -1.331864 -2.132153 0.197509 4 6 0 -1.412070 -0.028950 0.280694 5 1 0 -1.816624 -0.011803 1.277268 6 6 0 -0.864439 1.221897 -0.238822 7 1 0 -0.848780 1.284434 -1.317348 8 1 0 -1.294804 2.116823 0.187132 9 6 0 0.860434 1.224605 0.238848 10 1 0 0.844549 1.286930 1.317383 11 1 0 1.287937 2.120972 -0.186955 12 6 0 1.412134 -0.024417 -0.280760 13 1 0 1.816570 -0.005951 -1.277358 14 6 0 1.094057 -1.194717 0.275165 15 1 0 0.778425 -1.265495 1.296254 16 1 0 1.338811 -2.127886 -0.197423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071099 0.000000 3 H 1.074267 1.813508 0.000000 4 C 1.334103 2.104500 2.106374 0.000000 5 H 2.084565 3.047563 2.428323 1.075695 0.000000 6 C 2.430900 2.706690 3.414458 1.460964 2.174213 7 H 2.703344 2.553684 3.768452 2.143831 3.057612 8 H 3.353384 3.732137 4.249149 2.151011 2.447803 9 C 3.152614 3.352900 4.009451 2.595655 3.126285 10 H 3.529179 3.997416 4.204880 2.810443 2.961445 11 H 4.084120 4.119291 5.010014 3.482944 4.041160 12 C 2.763898 2.712555 3.492967 2.879475 3.585037 13 H 3.297696 2.881924 4.075366 3.584992 4.441425 14 C 2.252436 2.442347 2.601906 2.764003 3.297812 15 H 2.442389 3.021852 2.532125 2.712687 2.882080 16 H 2.601920 2.532094 2.699721 3.493060 4.075450 6 7 8 9 10 6 C 0.000000 7 H 1.080451 0.000000 8 H 1.080529 1.776307 0.000000 9 C 1.789794 2.312302 2.333190 0.000000 10 H 2.312281 3.131961 2.557933 1.080451 0.000000 11 H 2.333184 2.557957 2.609695 1.080528 1.776303 12 C 2.595736 2.810577 3.483008 1.460966 2.143793 13 H 3.126336 2.961551 4.041231 2.174246 3.057622 14 C 3.152763 3.529434 4.084202 2.430847 2.703155 15 H 3.352996 3.997606 4.119284 2.706553 2.553369 16 H 4.009623 4.205201 5.010126 3.414436 3.768276 11 12 13 14 15 11 H 0.000000 12 C 2.151028 0.000000 13 H 2.447904 1.075694 0.000000 14 C 3.353347 1.334101 2.084591 0.000000 15 H 3.731979 2.104480 3.047569 1.071101 0.000000 16 H 4.249175 2.106395 2.428400 1.074266 1.813511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763678 4.0109850 2.4573213 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6402917129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640961525 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700917. There are 51 degrees of 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 6.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-12 3.93D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-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. 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 -0.033109133 0.000098252 -0.006710794 2 1 0.000472433 0.000168369 0.000741258 3 1 -0.002271285 -0.000076448 -0.000511018 4 6 0.000495773 -0.003732264 0.001864252 5 1 -0.000576497 0.000022154 -0.000118087 6 6 0.031436867 0.003650298 0.006034929 7 1 0.000369405 0.000078448 0.000467340 8 1 0.000840986 -0.000223726 -0.000148874 9 6 -0.031440139 0.003563414 -0.006037120 10 1 -0.000369065 0.000080270 -0.000467588 11 1 -0.000839238 -0.000226234 0.000147115 12 6 -0.000487194 -0.003729330 -0.001853742 13 1 0.000576178 0.000024203 0.000118910 14 6 0.033102693 0.000205911 0.006705894 15 1 -0.000473579 0.000164876 -0.000741700 16 1 0.002271795 -0.000068192 0.000509225 ------------------------------------------------------------------- Cartesian Forces: Max 0.033109133 RMS 0.009583369 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= -0.0033366138 Current lowest Hessian eigenvalue = 0.0004255955 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011629 at pt 45 Maximum DWI gradient std dev = 0.006453146 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 1.57066 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113875 -1.198231 -0.279820 2 1 0 -0.770964 -1.267189 -1.291876 3 1 0 -1.353941 -2.132699 0.192444 4 6 0 -1.411649 -0.031263 0.282024 5 1 0 -1.821989 -0.010986 1.276160 6 6 0 -0.842555 1.224167 -0.234472 7 1 0 -0.844583 1.284885 -1.314078 8 1 0 -1.287047 2.115585 0.186279 9 6 0 0.838548 1.226814 0.234496 10 1 0 0.840355 1.287392 1.314111 11 1 0 1.280192 2.119710 -0.186117 12 6 0 1.411719 -0.026729 -0.282084 13 1 0 1.821931 -0.005115 -1.276243 14 6 0 1.117811 -1.194639 0.279837 15 1 0 0.775165 -1.264636 1.291913 16 1 0 1.360891 -2.128354 -0.192372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070795 0.000000 3 H 1.074195 1.814436 0.000000 4 C 1.328966 2.101226 2.104136 0.000000 5 H 2.081357 3.045900 2.427998 1.075684 0.000000 6 C 2.437967 2.707412 3.422328 1.471986 2.183324 7 H 2.703345 2.553232 3.769475 2.145077 3.056785 8 H 3.350912 3.727525 4.248815 2.152591 2.448736 9 C 3.155522 3.337722 4.011871 2.578450 3.113787 10 H 3.540896 3.989160 4.215459 2.806346 2.962313 11 H 4.092563 4.111086 5.016468 3.477334 4.037530 12 C 2.784070 2.706017 3.508442 2.879175 3.589602 13 H 3.321948 2.883779 4.095097 3.589557 4.448926 14 C 2.300793 2.458255 2.645214 2.784172 3.322065 15 H 2.458298 3.011062 2.548620 2.706149 2.883938 16 H 2.645230 2.548593 2.741974 3.508536 4.095188 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081310 1.771132 0.000000 9 C 1.745292 2.287877 2.304429 0.000000 10 H 2.287857 3.121922 2.546320 1.081314 0.000000 11 H 2.304428 2.546350 2.594111 1.081309 1.771128 12 C 2.578519 2.806465 3.477386 1.471988 2.145043 13 H 3.113824 2.962402 4.037583 2.183351 3.056795 14 C 3.155657 3.541129 4.092637 2.437924 2.703180 15 H 3.337815 3.989340 4.111087 2.707299 2.552956 16 H 4.012025 4.215749 5.016570 3.422311 3.769320 11 12 13 14 15 11 H 0.000000 12 C 2.152606 0.000000 13 H 2.448824 1.075683 0.000000 14 C 3.350879 1.328966 2.081378 0.000000 15 H 3.727388 2.101209 3.045905 1.070796 0.000000 16 H 4.248836 2.104153 2.428061 1.074195 1.814439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5720367 3.9979458 2.4507161 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5773396513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000016 -0.000001 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.646968824 A.U. after 11 cycles NFock= 11 Conv=0.19D-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= 4.60D-02 6.24D-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= 1.79D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.66D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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. 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 -0.032132266 -0.000307506 -0.006675259 2 1 0.000108563 0.000042307 0.000640333 3 1 -0.002895336 -0.000038679 -0.000684516 4 6 0.000629846 -0.002305587 0.001920980 5 1 -0.000654085 0.000170311 -0.000152734 6 6 0.028318053 0.002578206 0.005738219 7 1 0.000641845 0.000017043 0.000473812 8 1 0.001006558 -0.000173494 -0.000086838 9 6 -0.028319297 0.002498736 -0.005739983 10 1 -0.000641311 0.000017598 -0.000474025 11 1 -0.001005308 -0.000176572 0.000085209 12 6 -0.000625025 -0.002303865 -0.001911923 13 1 0.000653338 0.000172603 0.000153428 14 6 0.032128017 -0.000202914 0.006671040 15 1 -0.000109193 0.000040332 -0.000640704 16 1 0.002895599 -0.000028519 0.000682961 ------------------------------------------------------------------- Cartesian Forces: Max 0.032132266 RMS 0.008988641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005514110 at pt 71 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 1.88472 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138284 -1.198467 -0.284724 2 1 0 -0.770917 -1.267398 -1.287963 3 1 0 -1.382839 -2.132734 0.185622 4 6 0 -1.411159 -0.032676 0.283444 5 1 0 -1.828304 -0.008829 1.274674 6 6 0 -0.822146 1.225737 -0.230252 7 1 0 -0.838202 1.284753 -1.310522 8 1 0 -1.277761 2.114556 0.185764 9 6 0 0.818138 1.228326 0.230275 10 1 0 0.833980 1.287262 1.310552 11 1 0 1.270914 2.118653 -0.185616 12 6 0 1.411232 -0.028140 -0.283497 13 1 0 1.828237 -0.002936 -1.274752 14 6 0 1.142218 -1.194795 0.284738 15 1 0 0.775115 -1.264859 1.287997 16 1 0 1.389790 -2.128289 -0.185564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070607 0.000000 3 H 1.074192 1.815134 0.000000 4 C 1.325271 2.098516 2.102526 0.000000 5 H 2.079204 3.044532 2.428054 1.075693 0.000000 6 C 2.445337 2.708708 3.430256 1.481358 2.191189 7 H 2.703459 2.553138 3.770186 2.145839 3.055633 8 H 3.349169 3.723759 4.248590 2.153588 2.448997 9 C 3.159452 3.325475 4.017838 2.561780 3.102415 10 H 3.551560 3.981742 4.228017 2.799613 2.961232 11 H 4.100895 4.104825 5.025388 3.470122 4.032838 12 C 2.805298 2.703051 3.529337 2.878772 3.594838 13 H 3.348089 2.890440 4.120649 3.594794 4.457566 14 C 2.350530 2.477650 2.695453 2.805397 3.348207 15 H 2.477692 3.004297 2.573948 2.703183 2.890602 16 H 2.695471 2.573922 2.797369 3.529430 4.120745 6 7 8 9 10 6 C 0.000000 7 H 1.082000 0.000000 8 H 1.081968 1.766538 0.000000 9 C 1.703709 2.262897 2.276001 0.000000 10 H 2.262878 3.109056 2.531603 1.082000 0.000000 11 H 2.276003 2.531634 2.575593 1.081968 1.766534 12 C 2.561839 2.799718 3.470164 1.481360 2.145809 13 H 3.102442 2.961304 4.032877 2.191212 3.055643 14 C 3.159575 3.551771 4.100963 2.445303 2.703315 15 H 3.325566 3.981911 4.104834 2.708615 2.552899 16 H 4.017978 4.228278 5.025480 3.430244 3.770050 11 12 13 14 15 11 H 0.000000 12 C 2.153600 0.000000 13 H 2.449074 1.075692 0.000000 14 C 3.349139 1.325271 2.079221 0.000000 15 H 3.723642 2.098502 3.044536 1.070608 0.000000 16 H 4.248606 2.102540 2.428105 1.074192 1.815137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5686949 3.9791254 2.4423354 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4855668031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000032 -0.000001 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.652544289 A.U. after 11 cycles NFock= 11 Conv=0.16D-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=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= 4.59D-02 5.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 9.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 9.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.65D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.030174465 -0.000383318 -0.006267050 2 1 -0.000247911 -0.000090677 0.000519027 3 1 -0.003348667 0.000046969 -0.000804021 4 6 0.000582830 -0.001147473 0.001792769 5 1 -0.000687781 0.000299544 -0.000183789 6 6 0.023419736 0.001431463 0.004875344 7 1 0.000753744 -0.000049936 0.000418087 8 1 0.001017533 -0.000128348 -0.000053416 9 6 -0.023418597 0.001365415 -0.004876726 10 1 -0.000752984 -0.000050112 -0.000418274 11 1 -0.001016694 -0.000131492 0.000051928 12 6 -0.000580926 -0.001146242 -0.001785053 13 1 0.000686682 0.000301932 0.000184374 14 6 0.030171155 -0.000285032 0.006263451 15 1 0.000247810 -0.000091181 -0.000519333 16 1 0.003348536 0.000058487 0.000802683 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174465 RMS 0.008019264 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 = 0.000006373 at pt 33 Maximum DWI gradient std dev = 0.005023418 at pt 36 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.19873 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163654 -1.198719 -0.289794 2 1 0 -0.774419 -1.268887 -1.284571 3 1 0 -1.418900 -2.131869 0.177179 4 6 0 -1.410769 -0.033341 0.284875 5 1 0 -1.835547 -0.005285 1.272772 6 6 0 -0.804043 1.226536 -0.226478 7 1 0 -0.830683 1.283888 -1.307144 8 1 0 -1.267979 2.113667 0.185296 9 6 0 0.800038 1.229074 0.226500 10 1 0 0.826470 1.286394 1.307173 11 1 0 1.261138 2.117734 -0.185163 12 6 0 1.410843 -0.028805 -0.284922 13 1 0 1.835468 0.000634 -1.272844 14 6 0 1.167584 -1.194965 0.289805 15 1 0 0.778618 -1.266348 1.284603 16 1 0 1.425847 -2.127300 -0.177134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070518 0.000000 3 H 1.074236 1.815711 0.000000 4 C 1.322655 2.096348 2.101305 0.000000 5 H 2.077821 3.043466 2.428226 1.075716 0.000000 6 C 2.452589 2.710641 3.438004 1.488922 2.197529 7 H 2.703555 2.553495 3.770492 2.146187 3.054126 8 H 3.347910 3.720992 4.248225 2.154055 2.448407 9 C 3.164937 3.316935 4.027661 2.546521 3.092674 10 H 3.561837 3.976109 4.243005 2.791421 2.959046 11 H 4.109675 4.101389 5.037164 3.462246 4.027684 12 C 2.827854 2.704159 3.555821 2.878573 3.600835 13 H 3.376324 2.902297 4.152233 3.600791 4.467275 14 C 2.402212 2.501100 2.753248 2.827950 3.376442 15 H 2.501144 3.002097 2.608562 2.704289 2.902461 16 H 2.753266 2.608537 2.866730 3.555912 4.152333 6 7 8 9 10 6 C 0.000000 7 H 1.082515 0.000000 8 H 1.082496 1.762708 0.000000 9 C 1.666815 2.239268 2.249644 0.000000 10 H 2.239250 3.095290 2.515890 1.082515 0.000000 11 H 2.249648 2.515921 2.556108 1.082495 1.762705 12 C 2.546569 2.791512 3.462279 1.488924 2.146161 13 H 3.092691 2.959101 4.027712 2.197547 3.054136 14 C 3.165048 3.562026 4.109737 2.452562 2.703431 15 H 3.317025 3.976268 4.101407 2.710567 2.553290 16 H 4.027786 4.243237 5.037247 3.437994 3.770375 11 12 13 14 15 11 H 0.000000 12 C 2.154064 0.000000 13 H 2.448473 1.075715 0.000000 14 C 3.347883 1.322654 2.077834 0.000000 15 H 3.720893 2.096337 3.043470 1.070520 0.000000 16 H 4.248236 2.101315 2.428266 1.074235 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5670278 3.9522905 2.4315940 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3442270038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000050 -0.000001 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657522319 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4700946. There are 51 degrees of 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 5.33D-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= 1.85D-03 8.40D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-12 3.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.027691806 -0.000222941 -0.005596161 2 1 -0.000555110 -0.000206523 0.000395948 3 1 -0.003578750 0.000172140 -0.000857270 4 6 0.000258402 -0.000345064 0.001528827 5 1 -0.000682283 0.000390231 -0.000203867 6 6 0.017598929 0.000399475 0.003619592 7 1 0.000710035 -0.000116871 0.000316417 8 1 0.000877705 -0.000097859 -0.000056507 9 6 -0.017595648 0.000350145 -0.003620632 10 1 -0.000709076 -0.000117256 -0.000316579 11 1 -0.000877157 -0.000100580 0.000055179 12 6 -0.000258330 -0.000343321 -0.001522371 13 1 0.000680963 0.000392588 0.000204359 14 6 0.027688552 -0.000132714 0.005593127 15 1 0.000555468 -0.000205739 -0.000396199 16 1 0.003578107 0.000184290 0.000856138 ------------------------------------------------------------------- Cartesian Forces: Max 0.027691806 RMS 0.006890941 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 = 0.000004344 at pt 33 Maximum DWI gradient std dev = 0.004923366 at pt 36 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.51264 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190169 -1.198804 -0.294924 2 1 0 -0.781786 -1.271730 -1.281790 3 1 0 -1.461815 -2.129686 0.167449 4 6 0 -1.410802 -0.033414 0.286227 5 1 0 -1.843650 -0.000431 1.270491 6 6 0 -0.789153 1.226533 -0.223499 7 1 0 -0.823198 1.282110 -1.304414 8 1 0 -1.258986 2.112802 0.184483 9 6 0 0.785151 1.229030 0.223520 10 1 0 0.818997 1.284613 1.304441 11 1 0 1.252150 2.116840 -0.184365 12 6 0 1.410875 -0.028875 -0.286268 13 1 0 1.843555 0.005515 -1.270558 14 6 0 1.194096 -1.194963 0.294933 15 1 0 0.785991 -1.269177 1.281819 16 1 0 1.468754 -2.124972 -0.167416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070513 0.000000 3 H 1.074300 1.816266 0.000000 4 C 1.320814 2.094699 2.100253 0.000000 5 H 2.076936 3.042679 2.428214 1.075742 0.000000 6 C 2.459304 2.713181 3.445217 1.494569 2.202139 7 H 2.703456 2.554276 3.770221 2.146165 3.052274 8 H 3.346835 3.719238 4.247367 2.153983 2.446835 9 C 3.172547 3.312861 4.041407 2.533753 3.085178 10 H 3.572405 3.973158 4.260551 2.783156 2.956718 11 H 4.119544 4.101664 5.051966 3.454904 4.022863 12 C 2.852058 2.709892 3.587703 2.879172 3.607803 13 H 3.406718 2.919571 4.189561 3.607760 4.477996 14 C 2.456148 2.529043 2.818479 2.852150 3.406834 15 H 2.529087 3.005000 2.652344 2.710021 2.919736 16 H 2.818496 2.652317 2.949643 3.587792 4.189663 6 7 8 9 10 6 C 0.000000 7 H 1.082878 0.000000 8 H 1.082897 1.759766 0.000000 9 C 1.636541 2.219052 2.227347 0.000000 10 H 2.219036 3.082684 2.501643 1.082878 0.000000 11 H 2.227351 2.501670 2.538083 1.082897 1.759764 12 C 2.533794 2.783233 3.454930 1.494570 2.146142 13 H 3.085185 2.956757 4.022880 2.202153 3.052283 14 C 3.172647 3.572573 4.119601 2.459284 2.703350 15 H 3.312949 3.973306 4.101690 2.713123 2.554103 16 H 4.041519 4.260754 5.052042 3.445210 3.770121 11 12 13 14 15 11 H 0.000000 12 C 2.153990 0.000000 13 H 2.446890 1.075742 0.000000 14 C 3.346810 1.320814 2.076947 0.000000 15 H 3.719155 2.094690 3.042681 1.070514 0.000000 16 H 4.247373 2.100261 2.428245 1.074300 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5676001 3.9153176 2.4178608 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1264084866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000066 -0.000001 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661856336 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of 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 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 7.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 8.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024993271 0.000035604 -0.004773863 2 1 -0.000791000 -0.000287073 0.000282116 3 1 -0.003568188 0.000313598 -0.000844497 4 6 -0.000365949 0.000122805 0.001189985 5 1 -0.000647203 0.000433985 -0.000206787 6 6 0.011895845 -0.000392607 0.002256975 7 1 0.000566331 -0.000177166 0.000197542 8 1 0.000644774 -0.000082104 -0.000089633 9 6 -0.011891033 -0.000425234 -0.002257730 10 1 -0.000565231 -0.000177416 -0.000197676 11 1 -0.000644403 -0.000084094 0.000088490 12 6 0.000365159 0.000126120 -0.001184709 13 1 0.000645810 0.000436215 0.000207199 14 6 0.024989676 0.000117036 0.004771346 15 1 0.000791685 -0.000285261 -0.000282324 16 1 0.003567000 0.000325593 0.000843565 ------------------------------------------------------------------- Cartesian Forces: Max 0.024993271 RMS 0.005814623 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 = 0.000002432 at pt 33 Maximum DWI gradient std dev = 0.005021788 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 2.82643 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217691 -1.198601 -0.299948 2 1 0 -0.793123 -1.275792 -1.279701 3 1 0 -1.510091 -2.125912 0.157040 4 6 0 -1.411692 -0.033053 0.287403 5 1 0 -1.852447 0.005474 1.267977 6 6 0 -0.778028 1.225772 -0.221563 7 1 0 -0.816711 1.279294 -1.302668 8 1 0 -1.251874 2.111861 0.182935 9 6 0 0.774033 1.228238 0.221583 10 1 0 0.812526 1.281795 1.302694 11 1 0 1.245042 2.115878 -0.182830 12 6 0 1.411764 -0.028509 -0.287438 13 1 0 1.852333 0.011451 -1.268039 14 6 0 1.221614 -1.194670 0.299954 15 1 0 0.797338 -1.273212 1.279727 16 1 0 1.517015 -2.121037 -0.157019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070575 0.000000 3 H 1.074357 1.816858 0.000000 4 C 1.319515 2.093524 2.099223 0.000000 5 H 2.076319 3.042117 2.427796 1.075767 0.000000 6 C 2.465163 2.716193 3.451527 1.498405 2.205047 7 H 2.702998 2.555298 3.769211 2.145830 3.050178 8 H 3.345670 3.718326 4.245712 2.153396 2.444355 9 C 3.182532 3.313608 4.058536 2.524397 3.080339 10 H 3.583659 3.973427 4.280134 2.776110 2.955043 11 H 4.130925 4.106174 5.069423 3.449241 4.019090 12 C 2.878073 2.720630 3.624072 2.881383 3.616012 13 H 3.438964 2.942034 4.231438 3.615970 4.489633 14 C 2.511992 2.561456 2.889610 2.878161 3.439079 15 H 2.561500 3.013345 2.704025 2.720756 2.942199 16 H 2.889626 2.703996 3.043358 3.624157 4.231540 6 7 8 9 10 6 C 0.000000 7 H 1.083120 0.000000 8 H 1.083192 1.757712 0.000000 9 C 1.614088 2.203728 2.210562 0.000000 10 H 2.203715 3.072838 2.490907 1.083120 0.000000 11 H 2.210566 2.490931 2.523567 1.083192 1.757710 12 C 2.524430 2.776174 3.449262 1.498405 2.145811 13 H 3.080338 2.955067 4.019098 2.205057 3.050187 14 C 3.182622 3.583806 4.130979 2.465148 2.702910 15 H 3.313695 3.973564 4.106208 2.716149 2.555156 16 H 4.058635 4.280309 5.069492 3.451522 3.769129 11 12 13 14 15 11 H 0.000000 12 C 2.153401 0.000000 13 H 2.444400 1.075767 0.000000 14 C 3.345648 1.319514 2.076327 0.000000 15 H 3.718258 2.093517 3.042118 1.070577 0.000000 16 H 4.245713 2.099228 2.427819 1.074356 1.816860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5707149 3.8674822 2.4008467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8124856251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000080 -0.000001 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665600689 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 7.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.022303856 0.000276611 -0.003912672 2 1 -0.000946678 -0.000323851 0.000184809 3 1 -0.003348216 0.000435273 -0.000776140 4 6 -0.001187120 0.000342849 0.000840147 5 1 -0.000595715 0.000435509 -0.000191480 6 6 0.007304044 -0.000905000 0.001093488 7 1 0.000401635 -0.000223560 0.000092982 8 1 0.000407774 -0.000074643 -0.000136080 9 6 -0.007298414 -0.000924136 -0.001094028 10 1 -0.000400466 -0.000223584 -0.000093086 11 1 -0.000407500 -0.000075880 0.000135137 12 6 0.001186112 0.000348459 -0.000835943 13 1 0.000594375 0.000437556 0.000191825 14 6 0.022299921 0.000349269 0.003910626 15 1 0.000947529 -0.000321313 -0.000184982 16 1 0.003346578 0.000446439 0.000775396 ------------------------------------------------------------------- Cartesian Forces: Max 0.022303856 RMS 0.004934457 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 = 0.000000854 at pt 33 Maximum DWI gradient std dev = 0.005245897 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 = 0.31378 NET REACTION COORDINATE UP TO THIS POINT = 3.14022 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245820 -1.198074 -0.304674 2 1 0 -0.808140 -1.280713 -1.278324 3 1 0 -1.561255 -2.120592 0.146709 4 6 0 -1.413827 -0.032402 0.288328 5 1 0 -1.861705 0.012065 1.265442 6 6 0 -0.770393 1.224367 -0.220673 7 1 0 -0.811556 1.275449 -1.301966 8 1 0 -1.246953 2.110824 0.180407 9 6 0 0.766406 1.226814 0.220692 10 1 0 0.807390 1.277952 1.301990 11 1 0 1.240124 2.114826 -0.180316 12 6 0 1.413897 -0.027849 -0.288358 13 1 0 1.861571 0.018074 -1.265499 14 6 0 1.249737 -1.194052 0.304678 15 1 0 0.812367 -1.278092 1.278348 16 1 0 1.568157 -2.115547 -0.146698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070694 0.000000 3 H 1.074377 1.817497 0.000000 4 C 1.318586 2.092734 2.098172 0.000000 5 H 2.075817 3.041713 2.426944 1.075790 0.000000 6 C 2.470083 2.719463 3.456759 1.500852 2.206620 7 H 2.702128 2.556275 3.767467 2.145284 3.048039 8 H 3.344266 3.717927 4.243207 2.152420 2.441313 9 C 3.194549 3.318725 4.077818 2.518653 3.078000 10 H 3.595517 3.976773 4.300610 2.770982 2.954297 11 H 4.143753 4.114692 5.088559 3.445819 4.016611 12 C 2.905819 2.736265 3.663384 2.885933 3.625666 13 H 3.472474 2.968900 4.275974 3.625625 4.502053 14 C 2.568876 2.597741 2.963967 2.905902 3.472586 15 H 2.597787 3.026982 2.761249 2.736389 2.969063 16 H 2.963980 2.761216 3.143141 3.663464 4.276076 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 H 1.083412 1.756375 0.000000 9 C 1.598924 2.193358 2.199252 0.000000 10 H 2.193347 3.066200 2.484340 1.083282 0.000000 11 H 2.199255 2.484360 2.513104 1.083412 1.756374 12 C 2.518680 2.771034 3.445836 1.500852 2.145268 13 H 3.077993 2.954308 4.016612 2.206627 3.048047 14 C 3.194631 3.595646 4.143803 2.470072 2.702056 15 H 3.318809 3.976899 4.114733 2.719431 2.556158 16 H 4.077905 4.300760 5.088620 3.456755 3.767399 11 12 13 14 15 11 H 0.000000 12 C 2.152423 0.000000 13 H 2.441349 1.075790 0.000000 14 C 3.344246 1.318586 2.075823 0.000000 15 H 3.717871 2.092729 3.041715 1.070695 0.000000 16 H 4.243205 2.098177 2.426961 1.074376 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763355 3.8103015 2.3808965 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4049718619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668855049 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-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= 2.00D-03 8.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.019772464 0.000450073 -0.003110301 2 1 -0.001026032 -0.000321857 0.000109482 3 1 -0.002997740 0.000506119 -0.000670812 4 6 -0.002003311 0.000428537 0.000531761 5 1 -0.000539729 0.000410942 -0.000164042 6 6 0.004258565 -0.001191064 0.000286827 7 1 0.000275689 -0.000252412 0.000020435 8 1 0.000235322 -0.000068457 -0.000178990 9 6 -0.004252655 -0.001201377 -0.000287220 10 1 -0.000274517 -0.000252302 -0.000020508 11 1 -0.000235104 -0.000069139 0.000178245 12 6 0.002002349 0.000436501 -0.000528492 13 1 0.000538510 0.000412791 0.000164330 14 6 0.019768364 0.000514485 0.003108676 15 1 0.001026903 -0.000318887 -0.000109628 16 1 0.002995850 0.000516047 0.000670236 ------------------------------------------------------------------- Cartesian Forces: Max 0.019772464 RMS 0.004264455 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 = 0.000000099 at pt 79 Maximum DWI gradient std dev = 0.005693281 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.45412 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274186 -1.197250 -0.308972 2 1 0 -0.826263 -1.286066 -1.277586 3 1 0 -1.612986 -2.114034 0.137075 4 6 0 -1.417374 -0.031550 0.288977 5 1 0 -1.871234 0.019062 1.263056 6 6 0 -0.765302 1.222435 -0.220638 7 1 0 -0.807406 1.270682 -1.302142 8 1 0 -1.243701 2.109740 0.176840 9 6 0 0.761323 1.224870 0.220657 10 1 0 0.803261 1.273187 1.302165 11 1 0 1.236875 2.113732 -0.176761 12 6 0 1.417442 -0.026983 -0.289003 13 1 0 1.871080 0.025103 -1.263109 14 6 0 1.278097 -1.193135 0.308973 15 1 0 0.830505 -1.283391 1.277608 16 1 0 1.619863 -2.108818 -0.137073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070858 0.000000 3 H 1.074355 1.818167 0.000000 4 C 1.317916 2.092210 2.097160 0.000000 5 H 2.075369 3.041412 2.425825 1.075817 0.000000 6 C 2.474195 2.722762 3.461005 1.502459 2.207383 7 H 2.700918 2.556935 3.765184 2.144651 3.046068 8 H 3.342623 3.717675 4.240074 2.151246 2.438155 9 C 3.207876 3.327155 4.097880 2.515946 3.077488 10 H 3.607576 3.982491 4.320758 2.767690 2.954197 11 H 4.157585 4.126376 5.108250 3.444443 4.015104 12 C 2.935095 2.756229 3.704163 2.893141 3.636812 13 H 3.506739 2.999172 4.321475 3.636772 4.515137 14 C 2.626027 2.637069 3.039073 2.935173 3.506848 15 H 2.637116 3.045308 2.821601 2.756348 2.999331 16 H 3.039083 2.821564 3.244457 3.704237 4.321574 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083589 1.755495 0.000000 9 C 1.589129 2.186762 2.192039 0.000000 10 H 2.186754 3.062135 2.481175 1.083399 0.000000 11 H 2.192042 2.481190 2.505655 1.083589 1.755494 12 C 2.515967 2.767731 3.444456 1.502459 2.144639 13 H 3.077476 2.954197 4.015100 2.207388 3.046076 14 C 3.207950 3.607687 4.157632 2.474187 2.700859 15 H 3.327236 3.982606 4.126422 2.722739 2.556840 16 H 4.097956 4.320884 5.108305 3.461003 3.765130 11 12 13 14 15 11 H 0.000000 12 C 2.151248 0.000000 13 H 2.438184 1.075817 0.000000 14 C 3.342605 1.317915 2.075373 0.000000 15 H 3.717630 2.092206 3.041413 1.070859 0.000000 16 H 4.240069 2.097163 2.425837 1.074354 1.818170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842460 3.7466262 2.3587843 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9260404112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671707631 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of 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 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017463586 0.000562746 -0.002419685 2 1 -0.001044308 -0.000295692 0.000057284 3 1 -0.002604461 0.000522469 -0.000550886 4 6 -0.002635384 0.000465975 0.000289601 5 1 -0.000484534 0.000377797 -0.000133672 6 6 0.002522425 -0.001343069 -0.000201756 7 1 0.000203795 -0.000266500 -0.000022467 8 1 0.000140487 -0.000060891 -0.000210899 9 6 -0.002516499 -0.001348550 0.000201465 10 1 -0.000202658 -0.000266392 0.000022419 11 1 -0.000140307 -0.000061265 0.000210334 12 6 0.002634476 0.000475755 -0.000287116 13 1 0.000483446 0.000379449 0.000133909 14 6 0.017459478 0.000619658 0.002418422 15 1 0.001045107 -0.000292534 -0.000057407 16 1 0.002602523 0.000531044 0.000550454 ------------------------------------------------------------------- Cartesian Forces: Max 0.017463586 RMS 0.003739824 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 = 0.000000454 at pt 70 Maximum DWI gradient std dev = 0.006131918 at pt 71 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.76817 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302588 -1.196163 -0.312785 2 1 0 -0.846895 -1.291525 -1.277362 3 1 0 -1.663849 -2.106597 0.128497 4 6 0 -1.422271 -0.030521 0.289364 5 1 0 -1.880891 0.026362 1.260903 6 6 0 -0.761760 1.220038 -0.221258 7 1 0 -0.803682 1.265078 -1.303001 8 1 0 -1.241333 2.108672 0.172242 9 6 0 0.757792 1.222466 0.221277 10 1 0 0.799560 1.267584 1.303022 11 1 0 1.234511 2.112657 -0.172173 12 6 0 1.422337 -0.025937 -0.289387 13 1 0 1.880716 0.032436 -1.260951 14 6 0 1.306491 -1.191955 0.312784 15 1 0 0.851151 -1.288787 1.277382 16 1 0 1.670697 -2.101213 -0.128502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071055 0.000000 3 H 1.074305 1.818845 0.000000 4 C 1.317432 2.091846 2.096265 0.000000 5 H 2.074969 3.041178 2.424658 1.075851 0.000000 6 C 2.477680 2.725904 3.464476 1.503632 2.207741 7 H 2.699470 2.557096 3.762614 2.144028 3.044405 8 H 3.340798 3.717293 4.236617 2.150024 2.435206 9 C 3.221824 3.337827 4.117720 2.515410 3.078008 10 H 3.619379 3.989766 4.339700 2.765702 2.954187 11 H 4.171921 4.140308 5.127670 3.444520 4.013983 12 C 2.965668 2.779788 3.745439 2.902889 3.649307 13 H 3.541454 3.031996 4.366918 3.649269 4.528738 14 C 2.683029 2.678722 3.113431 2.965741 3.541557 15 H 2.678769 3.067587 2.883397 2.779903 3.032151 16 H 3.113439 2.883356 3.344440 3.745508 4.367013 6 7 8 9 10 6 C 0.000000 7 H 1.083491 0.000000 8 H 1.083745 1.754860 0.000000 9 C 1.582681 2.182530 2.187296 0.000000 10 H 2.182524 3.059697 2.480188 1.083491 0.000000 11 H 2.187298 2.480200 2.499688 1.083745 1.754859 12 C 2.515427 2.765735 3.444531 1.503632 2.144018 13 H 3.077993 2.954178 4.013974 2.207743 3.044413 14 C 3.221890 3.619475 4.171966 2.477675 2.699423 15 H 3.337905 3.989871 4.140356 2.725888 2.557020 16 H 4.117786 4.339806 5.127719 3.464475 3.762571 11 12 13 14 15 11 H 0.000000 12 C 2.150024 0.000000 13 H 2.435229 1.075851 0.000000 14 C 3.340782 1.317432 2.074972 0.000000 15 H 3.717256 2.091843 3.041179 1.071056 0.000000 16 H 4.236611 2.096267 2.424666 1.074305 1.818847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942763 3.6791990 2.3353209 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4030098398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674219500 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 4.51D-02 3.69D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.50D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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 -0.015385708 0.000635826 -0.001849463 2 1 -0.001020880 -0.000259901 0.000024258 3 1 -0.002227300 0.000502502 -0.000434602 4 6 -0.003008703 0.000492247 0.000112975 5 1 -0.000429830 0.000345899 -0.000106355 6 6 0.001609540 -0.001426165 -0.000491999 7 1 0.000171976 -0.000271998 -0.000046808 8 1 0.000099100 -0.000053182 -0.000233379 9 6 -0.001603696 -0.001429307 0.000491782 10 1 -0.000170889 -0.000271982 0.000046778 11 1 -0.000098946 -0.000053422 0.000232962 12 6 0.003007775 0.000503047 -0.000111127 13 1 0.000428855 0.000347359 0.000106550 14 6 0.015381687 0.000686001 0.001848502 15 1 0.001021570 -0.000256726 -0.000024363 16 1 0.002225450 0.000509803 0.000434289 ------------------------------------------------------------------- Cartesian Forces: Max 0.015385708 RMS 0.003302057 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 = 0.000000560 at pt 69 Maximum DWI gradient std dev = 0.006331961 at pt 71 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 4.08229 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330930 -1.194835 -0.316106 2 1 0 -0.869557 -1.296914 -1.277532 3 1 0 -1.713200 -2.098544 0.121135 4 6 0 -1.428307 -0.029309 0.289522 5 1 0 -1.890515 0.033974 1.259008 6 6 0 -0.759067 1.217197 -0.222423 7 1 0 -0.799881 1.258646 -1.304431 8 1 0 -1.239267 2.107646 0.166581 9 6 0 0.755110 1.219620 0.222441 10 1 0 0.795784 1.261152 1.304452 11 1 0 1.232447 2.111627 -0.166519 12 6 0 1.428371 -0.024704 -0.289541 13 1 0 1.890319 0.040080 -1.259052 14 6 0 1.334826 -1.190535 0.316103 15 1 0 0.873828 -1.294105 1.277550 16 1 0 1.720017 -2.092998 -0.121146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071272 0.000000 3 H 1.074243 1.819508 0.000000 4 C 1.317087 2.091573 2.095531 0.000000 5 H 2.074631 3.040995 2.423598 1.075893 0.000000 6 C 2.480666 2.728776 3.467353 1.504576 2.207901 7 H 2.697846 2.556652 3.759935 2.143463 3.043111 8 H 3.338828 3.716608 4.233050 2.148821 2.432620 9 C 3.235922 3.349986 4.136789 2.516274 3.078889 10 H 3.630565 3.997962 4.356925 2.764409 2.953682 11 H 4.186404 4.155830 5.146369 3.445460 4.012688 12 C 2.997275 2.806264 3.786678 2.914780 3.662847 13 H 3.576397 3.066727 4.411800 3.662810 4.542617 14 C 2.739702 2.722186 3.186370 2.997342 3.576495 15 H 2.722233 3.093193 2.945697 2.806373 3.066876 16 H 3.186375 2.945653 3.441759 3.786740 4.411890 6 7 8 9 10 6 C 0.000000 7 H 1.083571 0.000000 8 H 1.083890 1.754348 0.000000 9 C 1.578176 2.179647 2.183862 0.000000 10 H 2.179642 3.058173 2.480471 1.083571 0.000000 11 H 2.183863 2.480480 2.494062 1.083890 1.754348 12 C 2.516288 2.764434 3.445469 1.504575 2.143456 13 H 3.078871 2.953666 4.012676 2.207903 3.043119 14 C 3.235981 3.630647 4.186444 2.480663 2.697808 15 H 3.350059 3.998058 4.155879 2.728766 2.556590 16 H 4.136847 4.357014 5.146412 3.467353 3.759901 11 12 13 14 15 11 H 0.000000 12 C 2.148820 0.000000 13 H 2.432638 1.075893 0.000000 14 C 3.338814 1.317087 2.074633 0.000000 15 H 3.716578 2.091571 3.040996 1.071273 0.000000 16 H 4.233043 2.095532 2.423604 1.074243 1.819510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063445 3.6100672 2.3111618 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8587206660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676434144 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=4700654. There are 51 degrees of 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 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-05 9.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.52D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.013527148 0.000682303 -0.001387496 2 1 -0.000972896 -0.000223588 0.000004504 3 1 -0.001891933 0.000465752 -0.000331527 4 6 -0.003137743 0.000513122 -0.000010642 5 1 -0.000373937 0.000317523 -0.000083548 6 6 0.001132019 -0.001465829 -0.000681745 7 1 0.000162062 -0.000273931 -0.000061560 8 1 0.000083440 -0.000047027 -0.000250783 9 6 -0.001126311 -0.001467913 0.000681585 10 1 -0.000161021 -0.000274036 0.000061543 11 1 -0.000083303 -0.000047221 0.000250484 12 6 0.003136743 0.000524178 0.000011988 13 1 0.000373054 0.000318789 0.000083705 14 6 0.013523269 0.000726451 0.001386777 15 1 0.000973471 -0.000220505 -0.000004594 16 1 0.001890233 0.000471931 0.000331309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013527148 RMS 0.002920344 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006341851 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 4.39645 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359169 -1.193281 -0.318946 2 1 0 -0.893920 -1.302164 -1.278009 3 1 0 -1.760849 -2.090031 0.115051 4 6 0 -1.435218 -0.027902 0.289479 5 1 0 -1.899893 0.041932 1.257386 6 6 0 -0.756813 1.213924 -0.224108 7 1 0 -0.795656 1.251328 -1.306409 8 1 0 -1.237213 2.106665 0.159749 9 6 0 0.752869 1.216343 0.224126 10 1 0 0.791586 1.253830 1.306428 11 1 0 1.230396 2.110640 -0.159694 12 6 0 1.435278 -0.023273 -0.289495 13 1 0 1.899675 0.048070 -1.257426 14 6 0 1.363056 -1.188889 0.318941 15 1 0 0.898203 -1.299278 1.278026 16 1 0 1.767633 -2.084329 -0.115067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071501 0.000000 3 H 1.074178 1.820142 0.000000 4 C 1.316842 2.091355 2.094954 0.000000 5 H 2.074357 3.040856 2.422711 1.075939 0.000000 6 C 2.483236 2.731338 3.469759 1.505369 2.207945 7 H 2.696061 2.555540 3.757236 2.142972 3.042207 8 H 3.336715 3.715523 4.229473 2.147653 2.430447 9 C 3.249910 3.363213 4.154850 2.517963 3.079613 10 H 3.640871 4.006663 4.372151 2.763273 2.952145 11 H 4.200845 4.172598 5.164171 3.446827 4.010783 12 C 3.029640 2.835116 3.827580 2.928306 3.677018 13 H 3.611338 3.102858 4.455851 3.676982 4.556428 14 C 2.795966 2.767132 3.257669 3.029702 3.611431 15 H 2.767179 3.121702 3.008049 2.835220 3.103001 16 H 3.257671 3.008003 3.535983 3.827637 4.455936 6 7 8 9 10 6 C 0.000000 7 H 1.083643 0.000000 8 H 1.084028 1.753908 0.000000 9 C 1.574820 2.177542 2.181111 0.000000 10 H 2.177538 3.057165 2.481577 1.083643 0.000000 11 H 2.181112 2.481583 2.488203 1.084028 1.753908 12 C 2.517974 2.763293 3.446834 1.505369 2.142966 13 H 3.079593 2.952124 4.010769 2.207945 3.042215 14 C 3.249962 3.640942 4.200882 2.483235 2.696031 15 H 3.363282 4.006751 4.172648 2.731332 2.555491 16 H 4.154900 4.372225 5.164209 3.469760 3.757209 11 12 13 14 15 11 H 0.000000 12 C 2.147652 0.000000 13 H 2.430462 1.075939 0.000000 14 C 3.336702 1.316841 2.074358 0.000000 15 H 3.715498 2.091353 3.040857 1.071502 0.000000 16 H 4.229466 2.094955 2.422715 1.074178 1.820143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203819 3.5406264 2.2867838 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3092371701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678386405 A.U. after 10 cycles NFock= 10 Conv=0.72D-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=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.68D-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= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011872121 0.000707767 -0.001017042 2 1 -0.000912912 -0.000190694 -0.000007033 3 1 -0.001603377 0.000424050 -0.000244211 4 6 -0.003077245 0.000524601 -0.000095915 5 1 -0.000316255 0.000291701 -0.000064530 6 6 0.000869244 -0.001468277 -0.000823076 7 1 0.000162070 -0.000274506 -0.000071200 8 1 0.000076702 -0.000042990 -0.000265935 9 6 -0.000863732 -0.001469893 0.000822959 10 1 -0.000161066 -0.000274729 0.000071193 11 1 -0.000076573 -0.000043169 0.000265724 12 6 0.003076164 0.000535321 0.000096877 13 1 0.000315449 0.000292772 0.000064655 14 6 0.011868422 0.000746538 0.001016512 15 1 0.000913386 -0.000187765 0.000006956 16 1 0.001601844 0.000429274 0.000244065 ------------------------------------------------------------------- Cartesian Forces: Max 0.011872121 RMS 0.002580883 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006286416 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 4.71062 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387278 -1.191512 -0.321323 2 1 0 -0.919786 -1.307267 -1.278750 3 1 0 -1.806800 -2.081145 0.110274 4 6 0 -1.442733 -0.026296 0.289259 5 1 0 -1.908758 0.050252 1.256064 6 6 0 -0.754771 1.210240 -0.226340 7 1 0 -0.790770 1.243033 -1.308956 8 1 0 -1.235082 2.105715 0.151593 9 6 0 0.750840 1.212655 0.226358 10 1 0 0.786730 1.245527 1.308975 11 1 0 1.228267 2.109685 -0.151543 12 6 0 1.442789 -0.021641 -0.289273 13 1 0 1.908517 0.056420 -1.256101 14 6 0 1.391156 -1.187028 0.321317 15 1 0 0.924082 -1.304297 1.278765 16 1 0 1.813551 -2.075293 -0.110294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071734 0.000000 3 H 1.074114 1.820734 0.000000 4 C 1.316668 2.091175 2.094513 0.000000 5 H 2.074143 3.040758 2.422000 1.075989 0.000000 6 C 2.485458 2.733613 3.471785 1.506040 2.207891 7 H 2.694114 2.553739 3.754556 2.142556 3.041703 8 H 3.334444 3.713992 4.225916 2.146518 2.428709 9 C 3.263667 3.377329 4.171825 2.520063 3.079763 10 H 3.650115 4.015628 4.385205 2.761857 2.949091 11 H 4.215187 4.190499 5.181046 3.448327 4.007936 12 C 3.062500 2.865948 3.867949 2.942950 3.691356 13 H 3.646013 3.139976 4.498861 3.691322 4.569749 14 C 2.851789 2.813383 3.327297 3.062556 3.646100 15 H 2.813429 3.152893 3.070273 2.866045 3.140111 16 H 3.327298 3.070226 3.627069 3.867999 4.498940 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084162 1.753522 0.000000 9 C 1.572198 2.175931 2.178768 0.000000 10 H 2.175928 3.056481 2.483380 1.083711 0.000000 11 H 2.178769 2.483385 2.481934 1.084162 1.753522 12 C 2.520072 2.761872 3.448333 1.506040 2.142551 13 H 3.079742 2.949067 4.007921 2.207891 3.041710 14 C 3.263713 3.650176 4.215221 2.485458 2.694090 15 H 3.377393 4.015707 4.190547 2.733609 2.553699 16 H 4.171867 4.385267 5.181079 3.471786 3.754535 11 12 13 14 15 11 H 0.000000 12 C 2.146517 0.000000 13 H 2.428721 1.075989 0.000000 14 C 3.334433 1.316668 2.074144 0.000000 15 H 3.713971 2.091174 3.040758 1.071735 0.000000 16 H 4.225908 2.094514 2.422002 1.074114 1.820735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362800 3.4718199 2.2625236 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7650690526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000122 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680106279 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=4700430. There are 51 degrees of 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 3.68D-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= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-12 2.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010404014 0.000716013 -0.000722550 2 1 -0.000848973 -0.000162096 -0.000013716 3 1 -0.001357954 0.000382708 -0.000171772 4 6 -0.002887681 0.000523390 -0.000155423 5 1 -0.000257633 0.000267119 -0.000048438 6 6 0.000714634 -0.001437314 -0.000936069 7 1 0.000165746 -0.000273911 -0.000077177 8 1 0.000071962 -0.000040958 -0.000279380 9 6 -0.000709385 -0.001438729 0.000935982 10 1 -0.000164774 -0.000274232 0.000077175 11 1 -0.000071835 -0.000041130 0.000279234 12 6 0.002886541 0.000533372 0.000156105 13 1 0.000256896 0.000267992 0.000048538 14 6 0.010400523 0.000750000 0.000722163 15 1 0.000849362 -0.000159349 0.000013649 16 1 0.001356585 0.000387125 0.000171679 ------------------------------------------------------------------- Cartesian Forces: Max 0.010404014 RMS 0.002277213 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254872 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 5.02480 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415242 -1.189539 -0.323262 2 1 0 -0.947055 -1.312231 -1.279745 3 1 0 -1.851114 -2.071939 0.106825 4 6 0 -1.450601 -0.024496 0.288876 5 1 0 -1.916815 0.058920 1.255080 6 6 0 -0.752804 1.206179 -0.229165 7 1 0 -0.785057 1.233676 -1.312110 8 1 0 -1.232878 2.104783 0.141954 9 6 0 0.748888 1.208590 0.229182 10 1 0 0.781049 1.236158 1.312128 11 1 0 1.226066 2.108748 -0.141908 12 6 0 1.450653 -0.019813 -0.288888 13 1 0 1.916551 0.065115 -1.255114 14 6 0 1.419110 -1.184963 0.323255 15 1 0 0.951363 -1.309172 1.279758 16 1 0 1.857831 -2.065943 -0.106847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071967 0.000000 3 H 1.074053 1.821279 0.000000 4 C 1.316544 2.091027 2.094177 0.000000 5 H 2.073979 3.040695 2.421439 1.076041 0.000000 6 C 2.487397 2.735662 3.473505 1.506602 2.207739 7 H 2.692012 2.551262 3.751926 2.142219 3.041611 8 H 3.332003 3.711995 4.222376 2.145418 2.427422 9 C 3.277144 3.392289 4.187702 2.522264 3.078990 10 H 3.658168 4.024728 4.395969 2.759811 2.944081 11 H 4.229431 4.209540 5.197023 3.449760 4.003882 12 C 3.095609 2.898473 3.907618 2.958228 3.705386 13 H 3.680128 3.177724 4.540614 3.705354 4.582118 14 C 2.907156 2.860864 3.395281 3.095660 3.680209 15 H 2.860909 3.186700 3.132325 2.898564 3.177850 16 H 3.395279 3.132277 3.715099 3.907663 4.540687 6 7 8 9 10 6 C 0.000000 7 H 1.083774 0.000000 8 H 1.084292 1.753189 0.000000 9 C 1.570084 2.174671 2.176733 0.000000 10 H 2.174669 3.056029 2.485904 1.083774 0.000000 11 H 2.176733 2.485907 2.475277 1.084292 1.753189 12 C 2.522270 2.759822 3.449765 1.506601 2.142215 13 H 3.078969 2.944056 4.003866 2.207738 3.041617 14 C 3.277185 3.658221 4.229461 2.487397 2.691992 15 H 3.392348 4.024799 4.209584 2.735660 2.551227 16 H 4.187739 4.396021 5.197051 3.473505 3.751909 11 12 13 14 15 11 H 0.000000 12 C 2.145417 0.000000 13 H 2.427433 1.076042 0.000000 14 C 3.331992 1.316544 2.073979 0.000000 15 H 3.711977 2.091026 3.040696 1.071967 0.000000 16 H 4.222369 2.094178 2.421441 1.074053 1.821280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538925 3.4043046 2.2386235 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2331270339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000112 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681620384 A.U. after 10 cycles NFock= 10 Conv=0.64D-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=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.69D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009105753 0.000711308 -0.000491068 2 1 -0.000785567 -0.000137319 -0.000017359 3 1 -0.001149841 0.000343748 -0.000112465 4 6 -0.002620891 0.000508897 -0.000198170 5 1 -0.000199904 0.000242968 -0.000034967 6 6 0.000618353 -0.001379229 -0.001025142 7 1 0.000169869 -0.000271542 -0.000079566 8 1 0.000067444 -0.000040745 -0.000290289 9 6 -0.000613425 -0.001380559 0.001025074 10 1 -0.000168927 -0.000271939 0.000079568 11 1 -0.000067316 -0.000040912 0.000290187 12 6 0.002619728 0.000517907 0.000198653 13 1 0.000199234 0.000243649 0.000035047 14 6 0.009102484 0.000741049 0.000490786 15 1 0.000785885 -0.000134766 0.000017302 16 1 0.001148626 0.000347484 0.000112409 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105753 RMS 0.002005673 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006309376 at pt 36 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 5.33899 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443045 -1.187371 -0.324788 2 1 0 -0.975683 -1.317064 -1.281007 3 1 0 -1.893854 -2.062449 0.104715 4 6 0 -1.458602 -0.022515 0.288334 5 1 0 -1.923777 0.067894 1.254472 6 6 0 -0.750822 1.201778 -0.232619 7 1 0 -0.778401 1.223202 -1.315890 8 1 0 -1.230633 2.103852 0.130707 9 6 0 0.746922 1.204184 0.232636 10 1 0 0.774430 1.225667 1.315908 11 1 0 1.223824 2.107810 -0.130664 12 6 0 1.458650 -0.017805 -0.288345 13 1 0 1.923487 0.074113 -1.254503 14 6 0 1.446904 -1.182704 0.324781 15 1 0 0.980002 -1.313913 1.281018 16 1 0 1.900537 -2.056313 -0.104739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072195 0.000000 3 H 1.073994 1.821775 0.000000 4 C 1.316454 2.090909 2.093917 0.000000 5 H 2.073851 3.040665 2.420991 1.076097 0.000000 6 C 2.489116 2.737562 3.474981 1.507062 2.207477 7 H 2.689777 2.548155 3.749381 2.141966 3.041938 8 H 3.329376 3.709529 4.218839 2.144354 2.426607 9 C 3.290321 3.408105 4.202493 2.524328 3.077001 10 H 3.664947 4.033900 4.404365 2.756864 2.936755 11 H 4.243595 4.229762 5.212138 3.450979 3.998406 12 C 3.128745 2.932478 3.946434 2.973708 3.718661 13 H 3.713389 3.215784 4.580881 3.718631 4.593086 14 C 2.962055 2.909560 3.461653 3.128792 3.713464 15 H 2.909602 3.223148 3.194220 2.932562 3.215902 16 H 3.461651 3.194173 3.800173 3.946474 4.580948 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084418 1.752912 0.000000 9 C 1.568345 2.173685 2.174975 0.000000 10 H 2.173684 3.055758 2.489214 1.083834 0.000000 11 H 2.174975 2.489216 2.468337 1.084418 1.752912 12 C 2.524332 2.756873 3.450982 1.507062 2.141964 13 H 3.076980 2.936729 3.998390 2.207476 3.041944 14 C 3.290357 3.664993 4.243622 2.489117 2.689760 15 H 3.408159 4.033964 4.229804 2.737561 2.548126 16 H 4.202525 4.404409 5.212163 3.474981 3.749367 11 12 13 14 15 11 H 0.000000 12 C 2.144353 0.000000 13 H 2.426617 1.076097 0.000000 14 C 3.329367 1.316454 2.073851 0.000000 15 H 3.709513 2.090908 3.040666 1.072195 0.000000 16 H 4.218832 2.093918 2.420992 1.073994 1.821776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730632 3.3385470 2.2152643 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7181851712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952631 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.007960347 0.000698034 -0.000312298 2 1 -0.000724731 -0.000115490 -0.000018708 3 1 -0.000973516 0.000307938 -0.000064816 4 6 -0.002317226 0.000482174 -0.000229517 5 1 -0.000145305 0.000218907 -0.000024285 6 6 0.000555045 -0.001301628 -0.001088649 7 1 0.000172541 -0.000266727 -0.000078065 8 1 0.000063234 -0.000042223 -0.000297391 9 6 -0.000550475 -0.001302924 0.001088591 10 1 -0.000171631 -0.000267175 0.000078068 11 1 -0.000063099 -0.000042385 0.000297320 12 6 0.002316081 0.000490107 0.000229864 13 1 0.000144700 0.000219408 0.000024349 14 6 0.007957302 0.000724016 0.000312092 15 1 0.000724989 -0.000113131 0.000018660 16 1 0.000972439 0.000311098 0.000064785 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960347 RMS 0.001763578 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006517456 at pt 36 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 5.65317 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470672 -1.185015 -0.325937 2 1 0 -1.005638 -1.321758 -1.282557 3 1 0 -1.935085 -2.052700 0.103931 4 6 0 -1.466550 -0.020375 0.287634 5 1 0 -1.929401 0.077107 1.254266 6 6 0 -0.748765 1.197072 -0.236719 7 1 0 -0.770744 1.211596 -1.320291 8 1 0 -1.228374 2.102898 0.117796 9 6 0 0.744881 1.199474 0.236736 10 1 0 0.766812 1.214040 1.320309 11 1 0 1.221568 2.106850 -0.117756 12 6 0 1.466592 -0.015638 -0.287644 13 1 0 1.929086 0.083346 -1.254294 14 6 0 1.474521 -1.180257 0.325929 15 1 0 1.009968 -1.318509 1.282565 16 1 0 1.941733 -2.046431 -0.103955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072416 0.000000 3 H 1.073939 1.822222 0.000000 4 C 1.316386 2.090822 2.093709 0.000000 5 H 2.073747 3.040663 2.420616 1.076155 0.000000 6 C 2.490672 2.739391 3.476265 1.507428 2.207093 7 H 2.687449 2.544500 3.746962 2.141804 3.042679 8 H 3.326556 3.706598 4.215285 2.143329 2.426278 9 C 3.303190 3.424789 4.216218 2.526074 3.073574 10 H 3.670412 4.043113 4.410376 2.752836 2.926865 11 H 4.257683 4.251183 5.226419 3.451870 3.991353 12 C 3.161713 2.967781 3.984264 2.989028 3.730798 13 H 3.745522 3.253878 4.619446 3.730770 4.602263 14 C 3.016474 2.959466 3.526451 3.161755 3.745592 15 H 2.959506 3.262289 3.256003 2.967858 3.253987 16 H 3.526447 3.255956 3.882393 3.984299 4.619508 6 7 8 9 10 6 C 0.000000 7 H 1.083892 0.000000 8 H 1.084540 1.752695 0.000000 9 C 1.566890 2.172925 2.173490 0.000000 10 H 2.172924 3.055627 2.493366 1.083892 0.000000 11 H 2.173490 2.493367 2.461243 1.084540 1.752696 12 C 2.526077 2.752842 3.451872 1.507428 2.141801 13 H 3.073553 2.926839 3.991337 2.207091 3.042685 14 C 3.303221 3.670452 4.257707 2.490672 2.687435 15 H 3.424838 4.043170 4.251221 2.739391 2.544475 16 H 4.216245 4.410413 5.226441 3.476265 3.746951 11 12 13 14 15 11 H 0.000000 12 C 2.143328 0.000000 13 H 2.426287 1.076156 0.000000 14 C 3.326547 1.316386 2.073747 0.000000 15 H 3.706583 2.090821 3.040663 1.072416 0.000000 16 H 4.215278 2.093709 2.420617 1.073938 1.822223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936518 3.2748671 2.1925792 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2236131706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684124468 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.73D-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 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 9.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.48D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-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 -0.006951463 0.000679858 -0.000178163 2 1 -0.000667000 -0.000095774 -0.000017956 3 1 -0.000824254 0.000275606 -0.000027813 4 6 -0.002006669 0.000444826 -0.000252022 5 1 -0.000095990 0.000194873 -0.000016719 6 6 0.000509920 -0.001211611 -0.001123326 7 1 0.000172490 -0.000258946 -0.000072496 8 1 0.000059781 -0.000045223 -0.000299475 9 6 -0.000505731 -0.001212888 0.001123272 10 1 -0.000171618 -0.000259424 0.000072500 11 1 -0.000059635 -0.000045382 0.000299423 12 6 0.002005582 0.000451676 0.000252281 13 1 0.000095451 0.000195211 0.000016770 14 6 0.006948629 0.000702521 0.000178010 15 1 0.000667205 -0.000093604 0.000017917 16 1 0.000823302 0.000278281 0.000027797 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951463 RMS 0.001548470 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006973377 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 5.96735 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498107 -1.182468 -0.326751 2 1 0 -1.036874 -1.326280 -1.284411 3 1 0 -1.974882 -2.042712 0.104410 4 6 0 -1.474300 -0.018106 0.286777 5 1 0 -1.933524 0.086470 1.254467 6 6 0 -0.746593 1.192099 -0.241449 7 1 0 -0.762091 1.198893 -1.325264 8 1 0 -1.226113 2.101887 0.103259 9 6 0 0.742726 1.194494 0.241466 10 1 0 0.758201 1.201313 1.325281 11 1 0 1.219310 2.105833 -0.103220 12 6 0 1.474336 -0.013343 -0.286786 13 1 0 1.933183 0.092723 -1.254492 14 6 0 1.501945 -1.177621 0.326742 15 1 0 1.041214 -1.322929 1.284418 16 1 0 1.981495 -2.036313 -0.104435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072628 0.000000 3 H 1.073887 1.822624 0.000000 4 C 1.316330 2.090764 2.093531 0.000000 5 H 2.073654 3.040681 2.420280 1.076218 0.000000 6 C 2.492111 2.741216 3.477400 1.507705 2.206577 7 H 2.685075 2.540409 3.744707 2.141729 3.043805 8 H 3.323534 3.703211 4.211693 2.142346 2.426441 9 C 3.315743 3.442322 4.228910 2.527381 3.068582 10 H 3.674582 4.052348 4.414065 2.747642 2.914322 11 H 4.271680 4.273755 5.239885 3.452354 3.982650 12 C 3.194349 3.004203 4.021004 3.003906 3.741514 13 H 3.776316 3.291763 4.656143 3.741488 4.609374 14 C 3.070405 3.010568 3.589727 3.194387 3.776380 15 H 3.010606 3.304141 3.317731 3.004274 3.291863 16 H 3.589722 3.317687 3.961891 4.021036 4.656199 6 7 8 9 10 6 C 0.000000 7 H 1.083947 0.000000 8 H 1.084656 1.752539 0.000000 9 C 1.565657 2.172357 2.172278 0.000000 10 H 2.172356 3.055599 2.498375 1.083947 0.000000 11 H 2.172278 2.498375 2.454128 1.084656 1.752539 12 C 2.527383 2.747646 3.452355 1.507705 2.141728 13 H 3.068563 2.914296 3.982635 2.206576 3.043810 14 C 3.315771 3.674616 4.271700 2.492111 2.685063 15 H 3.442366 4.052399 4.273789 2.741216 2.540387 16 H 4.228933 4.414097 5.239904 3.477401 3.744698 11 12 13 14 15 11 H 0.000000 12 C 2.142345 0.000000 13 H 2.426449 1.076218 0.000000 14 C 3.323526 1.316330 2.073654 0.000000 15 H 3.703197 2.090764 3.040682 1.072628 0.000000 16 H 4.211686 2.093531 2.420281 1.073887 1.822625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155517 3.2134503 2.1706541 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7515628936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685154891 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.55D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-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 -0.006063631 0.000659315 -0.000082191 2 1 -0.000612113 -0.000077542 -0.000015198 3 1 -0.000698033 0.000246850 -0.000000691 4 6 -0.001710440 0.000398542 -0.000266580 5 1 -0.000053697 0.000170938 -0.000012446 6 6 0.000473387 -0.001114886 -0.001126358 7 1 0.000168872 -0.000247860 -0.000063073 8 1 0.000057363 -0.000049416 -0.000295585 9 6 -0.000469582 -0.001116138 0.001126306 10 1 -0.000168046 -0.000248347 0.000063076 11 1 -0.000057204 -0.000049574 0.000295546 12 6 0.001709445 0.000404367 0.000266780 13 1 0.000053226 0.000171137 0.000012486 14 6 0.006060992 0.000679056 0.000082077 15 1 0.000612271 -0.000075555 0.000015166 16 1 0.000697189 0.000249115 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063631 RMS 0.001357787 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007788701 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 6.28153 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525342 -1.179725 -0.327289 2 1 0 -1.069316 -1.330575 -1.286583 3 1 0 -2.013349 -2.032495 0.106032 4 6 0 -1.481755 -0.015745 0.285769 5 1 0 -1.936086 0.095871 1.255054 6 6 0 -0.744286 1.186889 -0.246748 7 1 0 -0.752522 1.185188 -1.330714 8 1 0 -1.223842 2.100780 0.087239 9 6 0 0.740436 1.189279 0.246765 10 1 0 0.748678 1.187580 1.330731 11 1 0 1.217042 2.104720 -0.087202 12 6 0 1.481785 -0.010957 -0.285777 13 1 0 1.935719 0.102133 -1.255076 14 6 0 1.529169 -1.174790 0.327279 15 1 0 1.073665 -1.327119 1.286587 16 1 0 2.019927 -2.025971 -0.106057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072828 0.000000 3 H 1.073841 1.822982 0.000000 4 C 1.316279 2.090736 2.093365 0.000000 5 H 2.073563 3.040716 2.419951 1.076284 0.000000 6 C 2.493471 2.743087 3.478420 1.507901 2.205928 7 H 2.682709 2.536015 3.742647 2.141738 3.045264 8 H 3.320309 3.699387 4.208044 2.141404 2.427085 9 C 3.327983 3.460639 4.240632 2.528189 3.062019 10 H 3.677544 4.061593 4.415605 2.741307 2.899226 11 H 4.285544 4.297348 5.252553 3.452388 3.972322 12 C 3.226539 3.041565 4.056610 3.018154 3.750655 13 H 3.805640 3.329247 4.690884 3.750631 4.614289 14 C 3.123864 3.062833 3.651581 3.226573 3.805698 15 H 3.062868 3.348669 3.379485 3.041629 3.329338 16 H 3.651576 3.379443 4.038853 4.056638 4.690935 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084767 1.752439 0.000000 9 C 1.564596 2.171953 2.171330 0.000000 10 H 2.171953 3.055633 2.504205 1.083999 0.000000 11 H 2.171330 2.504205 2.447113 1.084767 1.752439 12 C 2.528190 2.741310 3.452389 1.507900 2.141736 13 H 3.062000 2.899201 3.972308 2.205927 3.045268 14 C 3.328007 3.677574 4.285563 2.493472 2.682699 15 H 3.460678 4.061639 4.297379 2.743087 2.535996 16 H 4.240653 4.415632 5.252569 3.478421 3.742639 11 12 13 14 15 11 H 0.000000 12 C 2.141403 0.000000 13 H 2.427093 1.076284 0.000000 14 C 3.320301 1.316279 2.073563 0.000000 15 H 3.699374 2.090735 3.040716 1.072828 0.000000 16 H 4.208038 2.093366 2.419951 1.073841 1.822983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386999 3.1543444 2.1495212 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3028768736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686060353 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.005282191 0.000637839 -0.000018918 2 1 -0.000559477 -0.000060406 -0.000010713 3 1 -0.000591353 0.000221544 0.000017341 4 6 -0.001442176 0.000344991 -0.000273375 5 1 -0.000019541 0.000147243 -0.000011285 6 6 0.000438993 -0.001015641 -0.001096509 7 1 0.000161237 -0.000233336 -0.000050520 8 1 0.000055932 -0.000054258 -0.000285144 9 6 -0.000435564 -0.001016851 0.001096457 10 1 -0.000160465 -0.000233812 0.000050524 11 1 -0.000055757 -0.000054416 0.000285114 12 6 0.001441306 0.000349894 0.000273535 13 1 0.000019137 0.000147329 0.000011316 14 6 0.005279725 0.000655009 0.000018831 15 1 0.000559590 -0.000058594 0.000010689 16 1 0.000590603 0.000223464 -0.000017342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282191 RMS 0.001188759 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009049099 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 6.59572 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552388 -1.176772 -0.327626 2 1 0 -1.102859 -1.334563 -1.289076 3 1 0 -2.050631 -2.022053 0.108604 4 6 0 -1.488871 -0.013338 0.284622 5 1 0 -1.937139 0.105183 1.255983 6 6 0 -0.741847 1.181471 -0.252515 7 1 0 -0.742193 1.170632 -1.336506 8 1 0 -1.221537 2.099529 0.069992 9 6 0 0.738016 1.183854 0.252531 10 1 0 0.738397 1.172993 1.336522 11 1 0 1.214740 2.103462 -0.069957 12 6 0 1.488894 -0.008526 -0.284629 13 1 0 1.936746 0.111450 -1.256004 14 6 0 1.556203 -1.171748 0.327616 15 1 0 1.107216 -1.330998 1.289079 16 1 0 2.057173 -2.015408 -0.108629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073014 0.000000 3 H 1.073799 1.823300 0.000000 4 C 1.316229 2.090733 2.093202 0.000000 5 H 2.073466 3.040759 2.419606 1.076352 0.000000 6 C 2.494780 2.745036 3.479352 1.508022 2.205150 7 H 2.680403 2.531469 3.740801 2.141814 3.046978 8 H 3.316883 3.695151 4.204323 2.140501 2.428184 9 C 3.339923 3.479627 4.251483 2.528503 3.053998 10 H 3.679467 4.070851 4.415290 2.733972 2.881874 11 H 4.299224 4.321752 5.264448 3.451969 3.960503 12 C 3.258227 3.079688 4.091108 3.031692 3.758207 13 H 3.833465 3.366192 4.723681 3.758185 4.617045 14 C 3.176902 3.116218 3.712174 3.258257 3.833518 15 H 3.116250 3.395781 3.441377 3.079746 3.366276 16 H 3.712169 3.441339 4.113550 4.091132 4.723728 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084870 1.752386 0.000000 9 C 1.563672 2.171689 2.170629 0.000000 10 H 2.171689 3.055688 2.510759 1.084045 0.000000 11 H 2.170628 2.510758 2.440297 1.084870 1.752386 12 C 2.528504 2.733974 3.451969 1.508022 2.141813 13 H 3.053980 2.881851 3.960489 2.205149 3.046983 14 C 3.339944 3.679493 4.299240 2.494781 2.680394 15 H 3.479662 4.070892 4.321780 2.745036 2.531452 16 H 4.251501 4.415313 5.264462 3.479353 3.740794 11 12 13 14 15 11 H 0.000000 12 C 2.140500 0.000000 13 H 2.428191 1.076353 0.000000 14 C 3.316876 1.316229 2.073466 0.000000 15 H 3.695139 2.090733 3.040760 1.073014 0.000000 16 H 4.204317 2.093202 2.419607 1.073799 1.823300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630823 3.0974605 2.1291538 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8769632081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686854740 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 3.30D-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= 1.79D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 8.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-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 -0.004593239 0.000616081 0.000016585 2 1 -0.000508559 -0.000044150 -0.000005097 3 1 -0.000501040 0.000199317 0.000027312 4 6 -0.001208899 0.000285770 -0.000272487 5 1 0.000006164 0.000123939 -0.000012616 6 6 0.000402520 -0.000916756 -0.001034868 7 1 0.000149571 -0.000215476 -0.000036039 8 1 0.000055130 -0.000058993 -0.000268058 9 6 -0.000399451 -0.000917898 0.001034817 10 1 -0.000148862 -0.000215925 0.000036042 11 1 -0.000054940 -0.000059153 0.000268033 12 6 0.001208179 0.000289876 0.000272618 13 1 -0.000006501 0.000123941 0.000012639 14 6 0.004590927 0.000630990 -0.000016652 15 1 0.000508629 -0.000042507 0.000005079 16 1 0.000500371 0.000200943 -0.000027310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593239 RMS 0.001038495 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010780173 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 6.90992 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579277 -1.173587 -0.327857 2 1 0 -1.137392 -1.338140 -1.291904 3 1 0 -2.086914 -2.011385 0.111872 4 6 0 -1.495651 -0.010940 0.283356 5 1 0 -1.936824 0.114260 1.257203 6 6 0 -0.739300 1.175870 -0.258609 7 1 0 -0.731332 1.155425 -1.342473 8 1 0 -1.219163 2.098087 0.051874 9 6 0 0.735488 1.178245 0.258625 10 1 0 0.727586 1.157753 1.342489 11 1 0 1.212371 2.102013 -0.051840 12 6 0 1.495668 -0.006105 -0.283362 13 1 0 1.936406 0.120527 -1.257221 14 6 0 1.583080 -1.168476 0.327846 15 1 0 1.141756 -1.334462 1.291905 16 1 0 2.093421 -2.004622 -0.111897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073185 0.000000 3 H 1.073761 1.823579 0.000000 4 C 1.316177 2.090754 2.093031 0.000000 5 H 2.073356 3.040806 2.419231 1.076423 0.000000 6 C 2.496058 2.747075 3.480218 1.508082 2.204260 7 H 2.678200 2.526916 3.739173 2.141941 3.048861 8 H 3.313265 3.690539 4.200518 2.139631 2.429696 9 C 3.351598 3.499144 4.261600 2.528390 3.044745 10 H 3.680600 4.080153 4.413532 2.725874 2.862731 11 H 4.312660 4.346699 5.275616 3.451132 3.947427 12 C 3.289419 3.118409 4.124591 3.044533 3.764283 13 H 3.859853 3.402520 4.754636 3.764263 4.617821 14 C 3.229624 3.170701 3.771737 3.289446 3.859901 15 H 3.170730 3.445374 3.503572 3.118461 3.402595 16 H 3.771732 3.503536 4.186325 4.124613 4.754678 6 7 8 9 10 6 C 0.000000 7 H 1.084087 0.000000 8 H 1.084966 1.752368 0.000000 9 C 1.562861 2.171542 2.170141 0.000000 10 H 2.171542 3.055727 2.517885 1.084087 0.000000 11 H 2.170141 2.517884 2.433748 1.084966 1.752369 12 C 2.528390 2.725875 3.451132 1.508081 2.141940 13 H 3.044729 2.862709 3.947415 2.204259 3.048865 14 C 3.351617 3.680623 4.312674 2.496058 2.678192 15 H 3.499176 4.080189 4.346724 2.747075 2.526902 16 H 4.261615 4.413552 5.275628 3.480218 3.739167 11 12 13 14 15 11 H 0.000000 12 C 2.139631 0.000000 13 H 2.429702 1.076423 0.000000 14 C 3.313259 1.316177 2.073356 0.000000 15 H 3.690528 2.090754 3.040806 1.073186 0.000000 16 H 4.200513 2.093031 2.419231 1.073761 1.823579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887312 3.0425882 2.1094700 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4718269426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687549536 A.U. after 9 cycles NFock= 9 Conv=0.53D-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=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 3.30D-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= 1.73D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 8.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003983710 0.000594238 0.000029026 2 1 -0.000458950 -0.000028689 0.000000872 3 1 -0.000424341 0.000179609 0.000030502 4 6 -0.001011879 0.000222476 -0.000264152 5 1 0.000023825 0.000101172 -0.000015529 6 6 0.000361812 -0.000820056 -0.000944998 7 1 0.000134290 -0.000194708 -0.000021137 8 1 0.000054366 -0.000062809 -0.000244821 9 6 -0.000359086 -0.000821103 0.000944949 10 1 -0.000133651 -0.000195115 0.000021141 11 1 -0.000054163 -0.000062969 0.000244801 12 6 0.001011329 0.000225912 0.000264260 13 1 -0.000024096 0.000101115 0.000015545 14 6 0.003981534 0.000607150 -0.000029078 15 1 0.000458980 -0.000027211 -0.000000883 16 1 0.000423742 0.000180987 -0.000030498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983710 RMS 0.000904194 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012937096 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 7.22413 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606066 -1.170143 -0.328098 2 1 0 -1.172809 -1.341170 -1.295103 3 1 0 -2.122414 -2.000487 0.115528 4 6 0 -1.502133 -0.008613 0.282003 5 1 0 -1.935336 0.122933 1.258666 6 6 0 -0.736687 1.170104 -0.264860 7 1 0 -0.720220 1.139806 -1.348434 8 1 0 -1.216688 2.096404 0.033320 9 6 0 0.732894 1.172472 0.264876 10 1 0 0.716525 1.142100 1.348449 11 1 0 1.209901 2.100323 -0.033288 12 6 0 1.502143 -0.003757 -0.282009 13 1 0 1.934894 0.129196 -1.258681 14 6 0 1.609857 -1.164945 0.328087 15 1 0 1.177178 -1.337378 1.295102 16 1 0 2.128884 -1.993609 -0.115553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073341 0.000000 3 H 1.073728 1.823823 0.000000 4 C 1.316122 2.090796 2.092851 0.000000 5 H 2.073230 3.040852 2.418817 1.076493 0.000000 6 C 2.497314 2.749200 3.481032 1.508092 2.203284 7 H 2.676130 2.522483 3.737749 2.142097 3.050820 8 H 3.309466 3.685586 4.196620 2.138789 2.431567 9 C 3.363064 3.519039 4.271154 2.527964 3.034568 10 H 3.681265 4.089570 4.410842 2.717332 2.842382 11 H 4.325798 4.371882 5.286124 3.449949 3.933412 12 C 3.320173 3.157594 4.157209 3.056765 3.769084 13 H 3.884928 3.438185 4.783905 3.769066 4.616899 14 C 3.282189 3.226303 3.830555 3.320197 3.884971 15 H 3.226329 3.497373 3.566289 3.157641 3.438253 16 H 3.830551 3.566257 4.257579 4.157228 4.783943 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085054 1.752371 0.000000 9 C 1.562145 2.171492 2.169824 0.000000 10 H 2.171492 3.055719 2.525385 1.084122 0.000000 11 H 2.169824 2.525385 2.427505 1.085055 1.752371 12 C 2.527965 2.717333 3.449949 1.508092 2.142096 13 H 3.034554 2.842362 3.933401 2.203283 3.050824 14 C 3.363080 3.681284 4.325810 2.497314 2.676123 15 H 3.519067 4.089602 4.371904 2.749200 2.522471 16 H 4.271168 4.410859 5.286135 3.481032 3.737744 11 12 13 14 15 11 H 0.000000 12 C 2.138789 0.000000 13 H 2.431572 1.076493 0.000000 14 C 3.309460 1.316122 2.073230 0.000000 15 H 3.685576 2.090796 3.040852 1.073341 0.000000 16 H 4.196615 2.092851 2.418817 1.073728 1.823823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157192 2.9894305 2.0903454 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0843492470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688154210 A.U. after 9 cycles NFock= 9 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=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.30D-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= 1.66D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-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 -0.003441717 0.000572392 0.000023075 2 1 -0.000410634 -0.000013974 0.000006378 3 1 -0.000358756 0.000161759 0.000028435 4 6 -0.000848069 0.000156606 -0.000248985 5 1 0.000034605 0.000079063 -0.000019005 6 6 0.000316375 -0.000726651 -0.000832897 7 1 0.000116226 -0.000171742 -0.000007361 8 1 0.000052992 -0.000064940 -0.000216520 9 6 -0.000313971 -0.000727578 0.000832852 10 1 -0.000115664 -0.000172096 0.000007364 11 1 -0.000052782 -0.000065098 0.000216504 12 6 0.000847703 0.000159487 0.000249073 13 1 -0.000034811 0.000078970 0.000019014 14 6 0.003439663 0.000583532 -0.000023114 15 1 0.000410624 -0.000012654 -0.000006383 16 1 0.000358219 0.000162924 -0.000028431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441717 RMS 0.000783418 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 = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015445313 at pt 72 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 7.53834 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632829 -1.166402 -0.328488 2 1 0 -1.209042 -1.343480 -1.298750 3 1 0 -2.157344 -1.989362 0.119226 4 6 0 -1.508371 -0.006430 0.280609 5 1 0 -1.932871 0.130999 1.260354 6 6 0 -0.734067 1.164194 -0.271082 7 1 0 -0.709181 1.124038 -1.354203 8 1 0 -1.214090 2.094440 0.014819 9 6 0 0.730294 1.166554 0.271098 10 1 0 0.705538 1.126299 1.354217 11 1 0 1.207309 2.098351 -0.014788 12 6 0 1.508375 -0.001552 -0.280614 13 1 0 1.932407 0.137256 -1.260367 14 6 0 1.636606 -1.161117 0.328477 15 1 0 1.213415 -1.339571 1.298747 16 1 0 2.163777 -1.982370 -0.119251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073481 0.000000 3 H 1.073697 1.824033 0.000000 4 C 1.316065 2.090856 2.092661 0.000000 5 H 2.073089 3.040894 2.418366 1.076563 0.000000 6 C 2.498550 2.751388 3.481806 1.508068 2.202253 7 H 2.674198 2.518250 3.736499 2.142259 3.052778 8 H 3.305495 3.680324 4.192620 2.137966 2.433743 9 C 3.374395 3.539169 4.280342 2.527371 3.023814 10 H 3.681839 4.099227 4.407793 2.708708 2.821459 11 H 4.338595 4.396989 5.296060 3.448518 3.918825 12 C 3.350572 3.197143 4.189123 3.068509 3.772840 13 H 3.908815 3.473147 4.811636 3.772824 4.614591 14 C 3.334793 3.283114 3.888938 3.350593 3.908853 15 H 3.283137 3.551803 3.629809 3.197184 3.473207 16 H 3.888934 3.629781 4.327703 4.189141 4.811670 6 7 8 9 10 6 C 0.000000 7 H 1.084150 0.000000 8 H 1.085135 1.752379 0.000000 9 C 1.561511 2.171519 2.169626 0.000000 10 H 2.171520 3.055646 2.533033 1.084150 0.000000 11 H 2.169626 2.533032 2.421583 1.085135 1.752380 12 C 2.527371 2.708708 3.448518 1.508068 2.142258 13 H 3.023801 2.821441 3.918815 2.202253 3.052780 14 C 3.374409 3.681856 4.338606 2.498550 2.674193 15 H 3.539194 4.099255 4.397008 2.751388 2.518240 16 H 4.280354 4.407808 5.296069 3.481806 3.736495 11 12 13 14 15 11 H 0.000000 12 C 2.137966 0.000000 13 H 2.433748 1.076563 0.000000 14 C 3.305489 1.316064 2.073089 0.000000 15 H 3.680315 2.090855 3.040894 1.073481 0.000000 16 H 4.192616 2.092661 2.418366 1.073697 1.824033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441439 2.9376562 2.0716377 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7108094820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688676772 A.U. after 9 cycles NFock= 9 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=4699696. There are 51 degrees of 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 3.31D-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= 1.59D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.002956995 0.000550755 0.000003420 2 1 -0.000363974 0.000000061 0.000010856 3 1 -0.000302166 0.000145093 0.000022773 4 6 -0.000711525 0.000089502 -0.000228041 5 1 0.000040212 0.000057689 -0.000022218 6 6 0.000267211 -0.000637159 -0.000706335 7 1 0.000096522 -0.000147508 0.000003967 8 1 0.000050437 -0.000064825 -0.000184739 9 6 -0.000265110 -0.000637947 0.000706294 10 1 -0.000096041 -0.000147803 -0.000003963 11 1 -0.000050227 -0.000064977 0.000184726 12 6 0.000711351 0.000091923 0.000228111 13 1 -0.000040357 0.000057577 0.000022221 14 6 0.002955050 0.000560315 -0.000003448 15 1 0.000363926 0.000001228 -0.000010855 16 1 0.000301685 0.000146075 -0.000022769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956995 RMS 0.000674295 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018244216 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 7.85256 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659645 -1.162320 -0.329191 2 1 0 -1.246079 -1.344842 -1.302988 3 1 0 -2.191883 -1.978028 0.122593 4 6 0 -1.514406 -0.004477 0.279230 5 1 0 -1.929555 0.138205 1.262300 6 6 0 -0.731510 1.158163 -0.277077 7 1 0 -0.698559 1.108405 -1.359606 8 1 0 -1.211374 2.092161 -0.003110 9 6 0 0.727756 1.160516 0.277092 10 1 0 0.694966 1.110633 1.359620 11 1 0 1.204600 2.096064 0.003140 12 6 0 1.514404 0.000421 -0.279234 13 1 0 1.929071 0.144452 -1.262311 14 6 0 1.663407 -1.156948 0.329179 15 1 0 1.250453 -1.340814 1.302983 16 1 0 2.198278 -1.970924 -0.122618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073606 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316006 2.090931 2.092466 0.000000 5 H 2.072935 3.040932 2.417889 1.076630 0.000000 6 C 2.499758 2.753599 3.482544 1.508023 2.201206 7 H 2.672384 2.514241 3.735371 2.142405 3.054674 8 H 3.301352 3.674762 4.188512 2.137156 2.436184 9 C 3.385680 3.559424 4.289361 2.526757 3.012815 10 H 3.682743 4.109319 4.404993 2.700377 2.800571 11 H 4.351023 4.421723 5.305524 3.446953 3.904052 12 C 3.380688 3.236985 4.220461 3.079870 3.775734 13 H 3.931571 3.507311 4.837886 3.775720 4.611149 14 C 3.387647 3.341315 3.947165 3.380706 3.931604 15 H 3.341335 3.608846 3.694460 3.237021 3.507364 16 H 3.947162 3.694435 4.397010 4.220476 4.837916 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085210 1.752380 0.000000 9 C 1.560951 2.171606 2.169493 0.000000 10 H 2.171606 3.055505 2.540583 1.084173 0.000000 11 H 2.169493 2.540582 2.415985 1.085210 1.752381 12 C 2.526757 2.700377 3.446953 1.508023 2.142404 13 H 3.012804 2.800556 3.904043 2.201205 3.054676 14 C 3.385692 3.682758 4.351033 2.499758 2.672379 15 H 3.559445 4.109343 4.421740 2.753600 2.514233 16 H 4.289371 4.405006 5.305532 3.482545 3.735368 11 12 13 14 15 11 H 0.000000 12 C 2.137155 0.000000 13 H 2.436188 1.076631 0.000000 14 C 3.301347 1.316006 2.072935 0.000000 15 H 3.674754 2.090931 3.040932 1.073606 0.000000 16 H 4.188508 2.092466 2.417890 1.073669 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741052 2.8869614 2.0532160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3475681156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689124381 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. 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= 4.23D-02 3.31D-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= 1.52D-03 9.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-10 4.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.17D-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 -0.002521326 0.000529850 -0.000025214 2 1 -0.000319669 0.000013516 0.000014187 3 1 -0.000252899 0.000128996 0.000015190 4 6 -0.000595215 0.000022263 -0.000202871 5 1 0.000042632 0.000037055 -0.000024812 6 6 0.000216381 -0.000551914 -0.000573955 7 1 0.000076478 -0.000123020 0.000011934 8 1 0.000046327 -0.000062187 -0.000151353 9 6 -0.000214564 -0.000552553 0.000573920 10 1 -0.000076077 -0.000123254 -0.000011931 11 1 -0.000046126 -0.000062328 0.000151342 12 6 0.000595237 0.000024294 0.000202925 13 1 -0.000042715 0.000036934 0.000024810 14 6 0.002519482 0.000537992 0.000025195 15 1 0.000319583 0.000014540 -0.000014182 16 1 0.000252473 0.000129817 -0.000015186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521326 RMS 0.000575623 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021351306 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 8.16676 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686578 -1.157840 -0.330396 2 1 0 -1.283987 -1.344958 -1.308038 3 1 0 -2.226129 -1.966531 0.125247 4 6 0 -1.520240 -0.002860 0.277939 5 1 0 -1.925380 0.144222 1.264601 6 6 0 -0.729094 1.152043 -0.282647 7 1 0 -0.688708 1.093208 -1.364487 8 1 0 -1.208576 2.089543 -0.019928 9 6 0 0.725360 1.154389 0.282662 10 1 0 0.685165 1.095406 1.364501 11 1 0 1.201810 2.093438 0.019957 12 6 0 1.520235 0.002058 -0.277942 13 1 0 1.924881 0.150456 -1.264610 14 6 0 1.690324 -1.152381 0.330384 15 1 0 1.288357 -1.340807 1.308031 16 1 0 2.232486 -1.959316 -0.125271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073720 0.000000 3 H 1.073642 1.824360 0.000000 4 C 1.315948 2.091020 2.092271 0.000000 5 H 2.072778 3.040972 2.417406 1.076696 0.000000 6 C 2.500923 2.755784 3.483245 1.507969 2.200178 7 H 2.670638 2.510418 3.734297 2.142516 3.056475 8 H 3.297025 3.668885 4.184283 2.136354 2.438873 9 C 3.397011 3.579740 4.298396 2.526255 3.001844 10 H 3.684421 4.120121 4.403049 2.692697 2.780230 11 H 4.363065 4.445821 5.314621 3.445370 3.889461 12 C 3.410537 3.277073 4.251252 3.090876 3.777819 13 H 3.953104 3.540478 4.862532 3.777807 4.606676 14 C 3.440948 3.401182 4.005437 3.410553 3.953132 15 H 3.401199 3.668895 3.760601 3.277104 3.540523 16 H 4.005434 3.760580 4.465654 4.251265 4.862558 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085279 1.752366 0.000000 9 C 1.560453 2.171734 2.169374 0.000000 10 H 2.171735 3.055308 2.547785 1.084191 0.000000 11 H 2.169374 2.547784 2.410720 1.085280 1.752366 12 C 2.526255 2.692697 3.445370 1.507969 2.142515 13 H 3.001834 2.780216 3.889453 2.200178 3.056477 14 C 3.397022 3.684434 4.363074 2.500924 2.670634 15 H 3.579758 4.120142 4.445836 2.755785 2.510411 16 H 4.298404 4.403060 5.314628 3.483245 3.734294 11 12 13 14 15 11 H 0.000000 12 C 2.136354 0.000000 13 H 2.438877 1.076696 0.000000 14 C 3.297021 1.315948 2.072778 0.000000 15 H 3.668877 2.091020 3.040972 1.073720 0.000000 16 H 4.184280 2.092271 2.417407 1.073642 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056754 2.8371310 2.0349921 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9917846987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689503890 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.31D-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= 1.45D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.35D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002128809 0.000510584 -0.000058196 2 1 -0.000278643 0.000026583 0.000016964 3 1 -0.000209788 0.000113017 0.000007218 4 6 -0.000492795 -0.000044435 -0.000175576 5 1 0.000043769 0.000017103 -0.000027079 6 6 0.000166581 -0.000471203 -0.000444101 7 1 0.000057368 -0.000099237 0.000016122 8 1 0.000040544 -0.000057019 -0.000118240 9 6 -0.000165032 -0.000471692 0.000444071 10 1 -0.000057045 -0.000099412 -0.000016119 11 1 -0.000040360 -0.000057142 0.000118231 12 6 0.000493014 -0.000042746 0.000175616 13 1 -0.000043794 0.000016977 0.000027073 14 6 0.002127053 0.000517450 0.000058184 15 1 0.000278521 0.000027473 -0.000016955 16 1 0.000209415 0.000113699 -0.000007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128809 RMS 0.000486871 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 = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.024968187 at pt 48 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 8.48094 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713661 -1.152900 -0.332321 2 1 0 -1.322911 -1.343444 -1.314212 3 1 0 -2.260064 -1.954959 0.126801 4 6 0 -1.525811 -0.001709 0.276818 5 1 0 -1.920154 0.148620 1.267427 6 6 0 -0.726900 1.145888 -0.287596 7 1 0 -0.679984 1.078780 -1.368706 8 1 0 -1.205778 2.086574 -0.035080 9 6 0 0.723187 1.148227 0.287611 10 1 0 0.676488 1.080951 1.368719 11 1 0 1.199021 2.090459 0.035109 12 6 0 1.525803 0.003227 -0.276821 13 1 0 1.919644 0.154839 -1.267434 14 6 0 1.717390 -1.147353 0.332309 15 1 0 1.327271 -1.339168 1.314203 16 1 0 2.266383 -1.947634 -0.126826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073826 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315895 2.091123 2.092084 0.000000 5 H 2.072628 3.041022 2.416942 1.076760 0.000000 6 C 2.502024 2.757887 3.483901 1.507913 2.199203 7 H 2.668891 2.506690 3.733198 2.142575 3.058172 8 H 3.292490 3.662638 4.179918 2.135563 2.441828 9 C 3.408479 3.600107 4.307599 2.525958 2.991071 10 H 3.687336 4.131998 4.402551 2.685987 2.760807 11 H 4.374712 4.469060 5.323447 3.443880 3.875385 12 C 3.440034 3.317359 4.281378 3.101433 3.778950 13 H 3.973100 3.572282 4.885192 3.778940 4.601045 14 C 3.494835 3.463078 4.063816 3.440048 3.973124 15 H 3.463092 3.732566 3.828590 3.317385 3.572321 16 H 4.063814 3.828572 4.533553 4.281389 4.885214 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085347 1.752331 0.000000 9 C 1.560007 2.171888 2.169223 0.000000 10 H 2.171888 3.055080 2.554379 1.084206 0.000000 11 H 2.169223 2.554379 2.405827 1.085347 1.752331 12 C 2.525958 2.685987 3.443880 1.507913 2.142575 13 H 2.991063 2.760795 3.875379 2.199203 3.058173 14 C 3.408488 3.687346 4.374719 2.502024 2.668888 15 H 3.600123 4.132015 4.469072 2.757887 2.506685 16 H 4.307606 4.402560 5.323453 3.483901 3.733196 11 12 13 14 15 11 H 0.000000 12 C 2.135562 0.000000 13 H 2.441831 1.076760 0.000000 14 C 3.292486 1.315894 2.072628 0.000000 15 H 3.662632 2.091123 3.041022 1.073826 0.000000 16 H 4.179914 2.092084 2.416942 1.073615 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388615 2.7880925 2.0169470 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6420635701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689822270 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.31D-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= 1.37D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-12 2.21D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.15D-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 -0.001775857 0.000494352 -0.000091176 2 1 -0.000241889 0.000039554 0.000020603 3 1 -0.000172230 0.000096838 0.000000120 4 6 -0.000400212 -0.000110321 -0.000148566 5 1 0.000045173 -0.000002345 -0.000030171 6 6 0.000120492 -0.000395422 -0.000323823 7 1 0.000040253 -0.000076952 0.000016621 8 1 0.000033254 -0.000049567 -0.000087051 9 6 -0.000119192 -0.000395772 0.000323798 10 1 -0.000040002 -0.000077074 -0.000016619 11 1 -0.000033094 -0.000049668 0.000087045 12 6 0.000400626 -0.000108941 0.000148593 13 1 -0.000045140 -0.000002476 0.000030161 14 6 0.001774177 0.000500071 0.000091170 15 1 0.000241730 0.000040326 -0.000020590 16 1 0.000171910 0.000097397 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775857 RMS 0.000408137 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029690036 at pt 96 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 8.79509 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740870 -1.147433 -0.335203 2 1 0 -1.363054 -1.339829 -1.321894 3 1 0 -2.293518 -1.943453 0.126879 4 6 0 -1.530973 -0.001188 0.275958 5 1 0 -1.913479 0.150854 1.271007 6 6 0 -0.725015 1.139778 -0.291728 7 1 0 -0.672744 1.065506 -1.372139 8 1 0 -1.203107 2.083251 -0.047983 9 6 0 0.721322 1.142111 0.291743 10 1 0 0.669291 1.067655 1.372152 11 1 0 1.196361 2.087129 0.048011 12 6 0 1.530964 0.003766 -0.275960 13 1 0 1.912965 0.157053 -1.271012 14 6 0 1.744579 -1.141798 0.335190 15 1 0 1.367400 -1.335423 1.321884 16 1 0 2.299799 -1.936020 -0.126903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073927 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091241 2.091912 0.000000 5 H 2.072499 3.041092 2.416523 1.076824 0.000000 6 C 2.503035 2.759852 3.484501 1.507858 2.198308 7 H 2.667063 2.502936 3.731996 2.142572 3.059776 8 H 3.287705 3.655942 4.175395 2.134788 2.445102 9 C 3.420155 3.620562 4.317076 2.525908 2.980557 10 H 3.691958 4.145394 4.404057 2.680528 2.742527 11 H 4.385951 4.491245 5.332079 3.442582 3.862121 12 C 3.468957 3.357762 4.310523 3.111285 3.778746 13 H 3.990981 3.602158 4.905173 3.778738 4.593862 14 C 3.549340 3.527397 4.122169 3.468968 3.991001 15 H 3.527409 3.800653 3.898725 3.357784 3.602190 16 H 4.122167 3.898710 4.600329 4.310532 4.905192 6 7 8 9 10 6 C 0.000000 7 H 1.084221 0.000000 8 H 1.085415 1.752278 0.000000 9 C 1.559594 2.172047 2.169005 0.000000 10 H 2.172047 3.054864 2.560096 1.084221 0.000000 11 H 2.169005 2.560096 2.401390 1.085415 1.752278 12 C 2.525908 2.680528 3.442582 1.507858 2.142571 13 H 2.980550 2.742518 3.862116 2.198307 3.059777 14 C 3.420162 3.691966 4.385957 2.503035 2.667061 15 H 3.620575 4.145408 4.491255 2.759853 2.502932 16 H 4.317082 4.404064 5.332084 3.484501 3.731995 11 12 13 14 15 11 H 0.000000 12 C 2.134788 0.000000 13 H 2.445105 1.076824 0.000000 14 C 3.287702 1.315846 2.072499 0.000000 15 H 3.655936 2.091240 3.041092 1.073927 0.000000 16 H 4.175392 2.091912 2.416523 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735598 2.7399596 1.9991506 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2989207656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690086887 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=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.31D-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= 1.29D-03 8.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.001460956 0.000482865 -0.000120441 2 1 -0.000210354 0.000052853 0.000027505 3 1 -0.000140084 0.000080350 -0.000005297 4 6 -0.000316581 -0.000175399 -0.000124226 5 1 0.000047870 -0.000021540 -0.000036196 6 6 0.000080341 -0.000325238 -0.000218152 7 1 0.000025842 -0.000056771 0.000014037 8 1 0.000024911 -0.000040319 -0.000059049 9 6 -0.000079272 -0.000325466 0.000218132 10 1 -0.000025657 -0.000056849 -0.000014035 11 1 -0.000024780 -0.000040394 0.000059044 12 6 0.000317191 -0.000174298 0.000124244 13 1 -0.000047779 -0.000021681 0.000036182 14 6 0.001459333 0.000487560 0.000120440 15 1 0.000210157 0.000053522 -0.000027487 16 1 0.000139819 0.000080805 0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460956 RMS 0.000340097 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036902350 at pt 144 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.10917 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768088 -1.141381 -0.339275 2 1 0 -1.404608 -1.333582 -1.331486 3 1 0 -2.326149 -1.932217 0.125130 4 6 0 -1.535499 -0.001483 0.275446 5 1 0 -1.904795 0.150280 1.275589 6 6 0 -0.723522 1.133831 -0.294850 7 1 0 -0.667338 1.053836 -1.374674 8 1 0 -1.200733 2.079592 -0.058027 9 6 0 0.719848 1.136160 0.294864 10 1 0 0.663923 1.055969 1.374687 11 1 0 1.193998 2.083463 0.058054 12 6 0 1.535492 0.003486 -0.275448 13 1 0 1.904286 0.156452 -1.275592 14 6 0 1.771777 -1.135657 0.339263 15 1 0 1.408930 -1.329043 1.331475 16 1 0 2.332392 -1.924678 -0.125153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074030 0.000000 3 H 1.073558 1.824645 0.000000 4 C 1.315807 2.091375 2.091759 0.000000 5 H 2.072405 3.041196 2.416172 1.076892 0.000000 6 C 2.503932 2.761633 3.485031 1.507807 2.197511 7 H 2.665085 2.499039 3.730627 2.142499 3.061308 8 H 3.282630 3.648701 4.170698 2.134045 2.448771 9 C 3.432077 3.641147 4.326875 2.526104 2.970275 10 H 3.698742 4.160787 4.408081 2.676564 2.725510 11 H 4.396753 4.512180 5.340563 3.441571 3.849949 12 C 3.496918 3.398110 4.338165 3.120015 3.776617 13 H 4.005919 3.629340 4.921498 3.776610 4.584503 14 C 3.604315 3.594440 4.180114 3.496927 4.005936 15 H 3.594449 3.873935 3.971133 3.398127 3.629365 16 H 4.180112 3.971121 4.665265 4.338172 4.921512 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085486 1.752212 0.000000 9 C 1.559194 2.172193 2.168693 0.000000 10 H 2.172193 3.054709 2.564647 1.084240 0.000000 11 H 2.168692 2.564647 2.397546 1.085486 1.752212 12 C 2.526104 2.676563 3.441571 1.507807 2.142499 13 H 2.970270 2.725503 3.849945 2.197511 3.061309 14 C 3.432083 3.698749 4.396758 2.503933 2.665084 15 H 3.641157 4.160798 4.512188 2.761633 2.499036 16 H 4.326879 4.408087 5.340567 3.485031 3.730626 11 12 13 14 15 11 H 0.000000 12 C 2.134045 0.000000 13 H 2.448774 1.076892 0.000000 14 C 3.282627 1.315807 2.072405 0.000000 15 H 3.648697 2.091375 3.041196 1.074030 0.000000 16 H 4.170695 2.091759 2.416172 1.073558 1.824645 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): 5.0095093 2.6930607 1.9817693 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9649938689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690305633 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 3.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 4.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001184206 0.000477545 -0.000143322 2 1 -0.000184868 0.000066934 0.000040865 3 1 -0.000113391 0.000063742 -0.000008837 4 6 -0.000243971 -0.000239274 -0.000104395 5 1 0.000052431 -0.000040713 -0.000048115 6 6 0.000047528 -0.000261552 -0.000130006 7 1 0.000014418 -0.000039160 0.000009561 8 1 0.000016312 -0.000030139 -0.000035121 9 6 -0.000046668 -0.000261681 0.000129991 10 1 -0.000014291 -0.000039202 -0.000009560 11 1 -0.000016214 -0.000030188 0.000035117 12 6 0.000244775 -0.000238415 0.000104404 13 1 -0.000052280 -0.000040869 0.000048097 14 6 0.001182617 0.000481341 0.000143325 15 1 0.000184630 0.000067521 -0.000040844 16 1 0.000113181 0.000064110 0.000008839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184206 RMS 0.000283900 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049236032 at pt 144 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.42318 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795082 -1.134715 -0.344717 2 1 0 -1.447626 -1.324199 -1.343288 3 1 0 -2.357454 -1.921508 0.121283 4 6 0 -1.539118 -0.002785 0.275350 5 1 0 -1.893516 0.146243 1.281357 6 6 0 -0.722497 1.128198 -0.296789 7 1 0 -0.664074 1.044262 -1.376222 8 1 0 -1.198847 2.075636 -0.064623 9 6 0 0.718842 1.130524 0.296803 10 1 0 0.660691 1.046386 1.376234 11 1 0 1.192125 2.079501 0.064649 12 6 0 1.539116 0.002196 -0.275352 13 1 0 1.893023 0.152380 -1.281360 14 6 0 1.798748 -1.128904 0.344704 15 1 0 1.451914 -1.319521 1.343276 16 1 0 2.363662 -1.913868 -0.121307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074139 0.000000 3 H 1.073528 1.824701 0.000000 4 C 1.315776 2.091530 2.091628 0.000000 5 H 2.072356 3.041345 2.415906 1.076966 0.000000 6 C 2.504697 2.763190 3.485480 1.507758 2.196831 7 H 2.662916 2.494924 3.729054 2.142358 3.062791 8 H 3.277239 3.640845 4.165824 2.133354 2.452914 9 C 3.444222 3.661850 4.336969 2.526506 2.960163 10 H 3.708058 4.178573 4.415030 2.674297 2.709839 11 H 4.407059 4.531638 5.348905 3.440930 3.839146 12 C 3.523387 3.438087 4.363624 3.127111 3.771876 13 H 4.016968 3.652951 4.933048 3.771871 4.572245 14 C 3.659366 3.664206 4.236998 3.523394 4.016980 15 H 3.664213 3.952845 4.045607 3.438100 3.652971 16 H 4.236997 4.045598 4.727350 4.363629 4.933060 6 7 8 9 10 6 C 0.000000 7 H 1.084266 0.000000 8 H 1.085564 1.752143 0.000000 9 C 1.558786 2.172305 2.168270 0.000000 10 H 2.172305 3.054672 2.567743 1.084266 0.000000 11 H 2.168269 2.567743 2.394467 1.085564 1.752143 12 C 2.526506 2.674297 3.440930 1.507758 2.142358 13 H 2.960159 2.709833 3.839143 2.196831 3.062792 14 C 3.444227 3.708063 4.407062 2.504697 2.662915 15 H 3.661858 4.178581 4.531644 2.763190 2.494922 16 H 4.336973 4.415034 5.348908 3.485480 3.729053 11 12 13 14 15 11 H 0.000000 12 C 2.133354 0.000000 13 H 2.452915 1.076966 0.000000 14 C 3.277237 1.315776 2.072356 0.000000 15 H 3.640841 2.091529 3.041345 1.074139 0.000000 16 H 4.165822 2.091628 2.415906 1.073528 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): 5.0462679 2.6479289 1.9650529 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6448345966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690486834 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=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 8.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946708 0.000478478 -0.000158606 2 1 -0.000165915 0.000081922 0.000063885 3 1 -0.000092003 0.000047697 -0.000011062 4 6 -0.000185831 -0.000300268 -0.000089840 5 1 0.000058979 -0.000059739 -0.000069015 6 6 0.000022487 -0.000205242 -0.000060509 7 1 0.000005814 -0.000024497 0.000005118 8 1 0.000008620 -0.000020472 -0.000015895 9 6 -0.000021813 -0.000205296 0.000060498 10 1 -0.000005735 -0.000024513 -0.000005118 11 1 -0.000008554 -0.000020498 0.000015892 12 6 0.000186821 -0.000299604 0.000089843 13 1 -0.000058770 -0.000059917 0.000068994 14 6 0.000945131 0.000481506 0.000158611 15 1 0.000165631 0.000082447 -0.000063860 16 1 0.000091846 0.000047995 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946708 RMS 0.000240810 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070450970 at pt 192 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 9.73711 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821521 -1.127457 -0.351574 2 1 0 -1.491910 -1.311363 -1.357336 3 1 0 -2.386878 -1.911586 0.115236 4 6 0 -1.541590 -0.005230 0.275684 5 1 0 -1.879238 0.138270 1.288321 6 6 0 -0.721985 1.123033 -0.297440 7 1 0 -0.663133 1.037204 -1.376738 8 1 0 -1.197612 2.071444 -0.067360 9 6 0 0.718347 1.125359 0.297454 10 1 0 0.659772 1.039326 1.376751 11 1 0 1.190903 2.075306 0.067386 12 6 0 1.541597 -0.000240 -0.275685 13 1 0 1.878773 0.144361 -1.288322 14 6 0 1.825162 -1.121561 0.351561 15 1 0 1.496154 -1.306543 1.357323 16 1 0 2.393054 -1.903851 -0.115259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.073499 1.824748 0.000000 4 C 1.315754 2.091700 2.091519 0.000000 5 H 2.072354 3.041539 2.415727 1.077048 0.000000 6 C 2.505317 2.764498 3.485841 1.507714 2.196277 7 H 2.660560 2.490585 3.727285 2.142161 3.064235 8 H 3.271545 3.632359 4.160797 2.132738 2.457570 9 C 3.456493 3.682550 4.347259 2.527057 2.950188 10 H 3.720063 4.198893 4.425085 2.673844 2.695606 11 H 4.416776 4.549378 5.357063 3.440717 3.829955 12 C 3.547807 3.477237 4.386227 3.132104 3.763962 13 H 4.023331 3.672248 4.938895 3.763958 4.556509 14 C 3.713856 3.736218 4.292001 3.547813 4.023341 15 H 3.736223 4.037068 4.121504 3.477247 3.672262 16 H 4.292000 4.121497 4.785492 4.386231 4.938903 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085652 1.752082 0.000000 9 C 1.558352 2.172366 2.167732 0.000000 10 H 2.172366 3.054797 2.569163 1.084304 0.000000 11 H 2.167732 2.569163 2.392315 1.085652 1.752082 12 C 2.527057 2.673843 3.440717 1.507714 2.142161 13 H 2.950185 2.695602 3.829953 2.196277 3.064235 14 C 3.456496 3.720066 4.416779 2.505317 2.660560 15 H 3.682556 4.198899 4.549383 2.764498 2.490584 16 H 4.347262 4.425089 5.357065 3.485841 3.727284 11 12 13 14 15 11 H 0.000000 12 C 2.132738 0.000000 13 H 2.457571 1.077048 0.000000 14 C 3.271543 1.315754 2.072354 0.000000 15 H 3.632357 2.091700 3.041539 1.074254 0.000000 16 H 4.160795 2.091519 2.415727 1.073499 1.824748 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): 5.0832803 2.6051958 1.9492772 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3439082212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690638824 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=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.07D-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 -0.000749659 0.000483201 -0.000166627 2 1 -0.000153146 0.000097060 0.000097598 3 1 -0.000075196 0.000033440 -0.000013084 4 6 -0.000144464 -0.000354472 -0.000080119 5 1 0.000067041 -0.000077714 -0.000100097 6 6 0.000004620 -0.000156886 -0.000009370 7 1 -0.000000505 -0.000013056 0.000003076 8 1 0.000003211 -0.000013287 -0.000001765 9 6 -0.000004105 -0.000156887 0.000009362 10 1 0.000000548 -0.000013052 -0.000003076 11 1 -0.000003168 -0.000013296 0.000001764 12 6 0.000145621 -0.000353951 0.000080118 13 1 -0.000066776 -0.000077920 0.000100074 14 6 0.000748078 0.000485592 0.000166633 15 1 0.000152817 0.000097545 -0.000097572 16 1 0.000075086 0.000033684 0.000013085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749659 RMS 0.000211257 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103316820 at pt 287 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 10.05100 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847075 -1.119685 -0.359700 2 1 0 -1.537029 -1.295097 -1.373295 3 1 0 -2.414014 -1.902626 0.107130 4 6 0 -1.542801 -0.008840 0.276386 5 1 0 -1.861928 0.126275 1.296245 6 6 0 -0.721977 1.118442 -0.296825 7 1 0 -0.664461 1.032841 -1.376264 8 1 0 -1.197101 2.067086 -0.066202 9 6 0 0.718354 1.120768 0.296839 10 1 0 0.661114 1.034968 1.376276 11 1 0 1.190406 2.070947 0.066227 12 6 0 1.542820 -0.003846 -0.276387 13 1 0 1.861505 0.132312 -1.296246 14 6 0 1.850691 -1.113706 0.359687 15 1 0 1.541218 -1.290131 1.373282 16 1 0 2.420160 -1.894803 -0.107153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074372 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091874 2.091431 0.000000 5 H 2.072387 3.041760 2.415623 1.077131 0.000000 6 C 2.505796 2.765550 3.486118 1.507676 2.195850 7 H 2.658073 2.486097 3.725368 2.141923 3.065631 8 H 3.265596 3.623303 4.155663 2.132216 2.462723 9 C 3.468731 3.703040 4.357594 2.527697 2.940354 10 H 3.734589 4.221514 4.438086 2.675170 2.682885 11 H 4.425815 4.565236 5.364960 3.440945 3.822491 12 C 3.569793 3.515111 4.405563 3.134746 3.752653 13 H 4.024696 3.686932 4.938674 3.752651 4.537069 14 C 3.767098 3.809564 4.344409 3.569797 4.024703 15 H 3.809568 4.125447 4.197874 3.515118 3.686942 16 H 4.344408 4.197869 4.838927 4.405566 4.938680 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085751 1.752036 0.000000 9 C 1.557882 2.172367 2.167091 0.000000 10 H 2.172367 3.055099 2.568847 1.084354 0.000000 11 H 2.167091 2.568847 2.391179 1.085751 1.752036 12 C 2.527697 2.675170 3.440945 1.507676 2.141923 13 H 2.940352 2.682882 3.822489 2.195850 3.065632 14 C 3.468734 3.734592 4.425817 2.505796 2.658072 15 H 3.703044 4.221518 4.565239 2.765550 2.486097 16 H 4.357596 4.438088 5.364962 3.486118 3.725367 11 12 13 14 15 11 H 0.000000 12 C 2.132216 0.000000 13 H 2.462724 1.077131 0.000000 14 C 3.265595 1.315737 2.072387 0.000000 15 H 3.623301 2.091874 3.041760 1.074372 0.000000 16 H 4.155662 2.091431 2.415622 1.073474 1.824789 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): 5.1200770 2.5653624 1.9346415 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0667207879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769205 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=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.47D-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= 9.43D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.02D-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 -0.000592890 0.000487355 -0.000168719 2 1 -0.000144946 0.000110554 0.000138897 3 1 -0.000061860 0.000022301 -0.000015890 4 6 -0.000119045 -0.000396934 -0.000074071 5 1 0.000075259 -0.000092936 -0.000138676 6 6 -0.000007473 -0.000116737 0.000025144 7 1 -0.000005199 -0.000004846 0.000005055 8 1 0.000000978 -0.000010152 0.000007346 9 6 0.000007856 -0.000116703 -0.000025149 10 1 0.000005215 -0.000004828 -0.000005055 11 1 -0.000000945 -0.000010154 -0.000007347 12 6 0.000120333 -0.000396506 0.000074067 13 1 -0.000074948 -0.000093171 0.000138654 14 6 0.000591303 0.000489242 0.000168726 15 1 0.000144576 0.000111014 -0.000138872 16 1 0.000061786 0.000022501 0.000015890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592890 RMS 0.000193633 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146350032 at pt 283 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 10.36491 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871565 -1.111501 -0.368793 2 1 0 -1.582498 -1.275763 -1.390542 3 1 0 -2.438779 -1.894636 0.097329 4 6 0 -1.542806 -0.013514 0.277325 5 1 0 -1.841935 0.110613 1.304696 6 6 0 -0.722403 1.114433 -0.295108 7 1 0 -0.667752 1.031017 -1.374927 8 1 0 -1.197268 2.062614 -0.061554 9 6 0 0.718793 1.116760 0.295121 10 1 0 0.664412 1.033155 1.374939 11 1 0 1.190587 2.066476 0.061579 12 6 0 1.542840 -0.008519 -0.277325 13 1 0 1.841564 0.116586 -1.304696 14 6 0 1.875153 -1.105443 0.368780 15 1 0 1.586622 -1.270650 1.390528 16 1 0 2.444898 -1.886733 -0.097351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092039 2.091360 0.000000 5 H 2.072439 3.041982 2.415571 1.077209 0.000000 6 C 2.506149 2.766364 3.486323 1.507648 2.195537 7 H 2.655532 2.481579 3.723374 2.141657 3.066958 8 H 3.259460 3.613775 4.150473 2.131793 2.468308 9 C 3.480788 3.723112 4.367825 2.528372 2.930683 10 H 3.751177 4.245891 4.453543 2.678074 2.671666 11 H 4.434133 4.579215 5.372522 3.441561 3.816666 12 C 3.589303 3.551464 4.421662 3.135103 3.738140 13 H 4.021373 3.697324 4.932751 3.738138 4.514104 14 C 3.818632 3.883242 4.393919 3.589306 4.021378 15 H 3.883245 4.216360 4.273824 3.551468 3.697331 16 H 4.393919 4.273821 4.887563 4.421664 4.932755 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085860 1.752007 0.000000 9 C 1.557377 2.172307 2.166367 0.000000 10 H 2.172308 3.055557 2.566934 1.084414 0.000000 11 H 2.166367 2.566934 2.391031 1.085860 1.752007 12 C 2.528372 2.678074 3.441561 1.507648 2.141657 13 H 2.930682 2.671663 3.816665 2.195537 3.066958 14 C 3.480789 3.751179 4.434134 2.506149 2.655532 15 H 3.723115 4.245893 4.579217 2.766364 2.481578 16 H 4.367826 4.453544 5.372523 3.486323 3.723374 11 12 13 14 15 11 H 0.000000 12 C 2.131793 0.000000 13 H 2.468309 1.077209 0.000000 14 C 3.259459 1.315723 2.072439 0.000000 15 H 3.613774 2.092039 3.041982 1.074483 0.000000 16 H 4.150472 2.091360 2.415571 1.073453 1.824824 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): 5.1565059 2.5285719 1.9211777 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8149646911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884105 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=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.48D-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= 8.57D-04 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-06 5.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-15 9.53D-09. 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 -0.000473303 0.000487479 -0.000166244 2 1 -0.000138847 0.000120456 0.000181425 3 1 -0.000051086 0.000014869 -0.000019612 4 6 -0.000105948 -0.000424807 -0.000070736 5 1 0.000081759 -0.000103781 -0.000178841 6 6 -0.000015385 -0.000084839 0.000046136 7 1 -0.000008725 0.000000503 0.000010661 8 1 0.000001640 -0.000011038 0.000012213 9 6 0.000015663 -0.000084782 -0.000046138 10 1 0.000008723 0.000000533 -0.000010662 11 1 -0.000001604 -0.000011043 -0.000012214 12 6 0.000107323 -0.000424430 0.000070730 13 1 -0.000081415 -0.000104039 0.000178821 14 6 0.000471720 0.000488985 0.000166251 15 1 0.000138448 0.000120899 -0.000181403 16 1 0.000051037 0.000015034 0.000019612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488985 RMS 0.000184315 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193439194 at pt 279 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.67891 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895011 -1.102992 -0.378499 2 1 0 -1.627966 -1.253902 -1.408371 3 1 0 -2.461426 -1.887474 0.086288 4 6 0 -1.541793 -0.019068 0.278341 5 1 0 -1.819818 0.091906 1.313187 6 6 0 -0.723158 1.110925 -0.292536 7 1 0 -0.672556 1.031313 -1.372904 8 1 0 -1.197980 2.058045 -0.054113 9 6 0 0.719559 1.113255 0.292549 10 1 0 0.669215 1.033467 1.372916 11 1 0 1.191314 2.061910 0.054137 12 6 0 1.541846 -0.014076 -0.278342 13 1 0 1.819509 0.097808 -1.313187 14 6 0 1.898571 -1.096858 0.378486 15 1 0 1.632018 -1.248643 1.408357 16 1 0 2.467522 -1.879498 -0.086310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074581 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092186 2.091304 0.000000 5 H 2.072494 3.042184 2.415551 1.077274 0.000000 6 C 2.506403 2.766979 3.486471 1.507630 2.195315 7 H 2.653016 2.477150 3.721372 2.141374 3.068188 8 H 3.253188 3.603873 4.145254 2.131462 2.474247 9 C 3.492568 3.742651 4.377852 2.529046 2.921180 10 H 3.769239 4.271376 4.470819 2.682253 2.661840 11 H 4.441754 4.591500 5.379700 3.442472 3.812223 12 C 3.606626 3.586341 4.434948 3.133489 3.720885 13 H 4.014127 3.704222 4.922019 3.720883 4.488048 14 C 3.868375 3.956511 4.440724 3.606628 4.014130 15 H 3.956513 4.308303 4.348822 3.586344 3.704227 16 H 4.440724 4.348820 4.931976 4.434950 4.922022 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085974 1.751988 0.000000 9 C 1.556844 2.172195 2.165585 0.000000 10 H 2.172195 3.056121 2.563706 1.084479 0.000000 11 H 2.165585 2.563706 2.391748 1.085974 1.751988 12 C 2.529046 2.682253 3.442472 1.507630 2.141374 13 H 2.921179 2.661838 3.812222 2.195315 3.068189 14 C 3.492569 3.769240 4.441754 2.506403 2.653016 15 H 3.742653 4.271378 4.591502 2.766979 2.477150 16 H 4.377853 4.470820 5.379701 3.486471 3.721372 11 12 13 14 15 11 H 0.000000 12 C 2.131462 0.000000 13 H 2.474247 1.077274 0.000000 14 C 3.253187 1.315710 2.072494 0.000000 15 H 3.603872 2.092186 3.042184 1.074581 0.000000 16 H 4.145253 2.091304 2.415551 1.073436 1.824849 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): 5.1927948 2.4945784 1.9087484 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5871342890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690987892 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-02 3.48D-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= 7.75D-04 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.35D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 9.32D-09. 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 -0.000384601 0.000483049 -0.000160136 2 1 -0.000132720 0.000125871 0.000219455 3 1 -0.000042447 0.000010662 -0.000023601 4 6 -0.000100912 -0.000439259 -0.000069694 5 1 0.000085167 -0.000109732 -0.000215073 6 6 -0.000020372 -0.000060802 0.000057370 7 1 -0.000011265 0.000003650 0.000017907 8 1 0.000003976 -0.000014419 0.000014088 9 6 0.000020572 -0.000060732 -0.000057372 10 1 0.000011253 0.000003688 -0.000017907 11 1 -0.000003930 -0.000014432 -0.000014089 12 6 0.000102332 -0.000438908 0.000069688 13 1 -0.000084806 -0.000110004 0.000215057 14 6 0.000383035 0.000484273 0.000160143 15 1 0.000132306 0.000126296 -0.000219437 16 1 0.000042412 0.000010799 0.000023601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484273 RMS 0.000179442 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 = 0.000000367 at pt 21 Maximum DWI gradient std dev = 0.237969680 at pt 275 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.99299 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917574 -1.094211 -0.388507 2 1 0 -1.673268 -1.230047 -1.426180 3 1 0 -2.482389 -1.880920 0.074425 4 6 0 -1.539999 -0.025309 0.279290 5 1 0 -1.796148 0.070814 1.321294 6 6 0 -0.724135 1.107794 -0.289362 7 1 0 -0.678413 1.033227 -1.370373 8 1 0 -1.199079 2.053370 -0.044621 9 6 0 0.720546 1.110127 0.289375 10 1 0 0.675065 1.035401 1.370385 11 1 0 1.192428 2.057238 0.044645 12 6 0 1.540073 -0.020323 -0.279290 13 1 0 1.795907 0.076640 -1.321294 14 6 0 1.921106 -1.088005 0.388495 15 1 0 1.677241 -1.224642 1.426166 16 1 0 2.488463 -1.872876 -0.074447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073421 1.824863 0.000000 4 C 1.315700 2.092314 2.091258 0.000000 5 H 2.072547 3.042359 2.415549 1.077323 0.000000 6 C 2.506582 2.767437 3.486575 1.507621 2.195166 7 H 2.650581 2.472906 3.719412 2.141079 3.069307 8 H 3.246808 3.593659 4.140011 2.131209 2.480472 9 C 3.504042 3.761634 4.387638 2.529700 2.911834 10 H 3.788236 4.297406 4.489316 2.687398 2.653249 11 H 4.448750 4.602368 5.386489 3.443577 3.808845 12 C 3.622221 3.619993 4.446025 3.130316 3.701424 13 H 4.003864 3.708586 4.907535 3.701423 4.459390 14 C 3.916533 4.028987 4.485323 3.622222 4.003866 15 H 4.028989 4.400206 4.422718 3.619995 3.708589 16 H 4.485323 4.422716 4.973088 4.446026 4.907537 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086087 1.751971 0.000000 9 C 1.556292 2.172041 2.164768 0.000000 10 H 2.172041 3.056741 2.559477 1.084544 0.000000 11 H 2.164768 2.559477 2.393176 1.086087 1.751971 12 C 2.529700 2.687398 3.443577 1.507621 2.141079 13 H 2.911833 2.653248 3.808845 2.195166 3.069307 14 C 3.504043 3.788237 4.448750 2.506582 2.650580 15 H 3.761635 4.297407 4.602368 2.767437 2.472906 16 H 4.387638 4.489317 5.386489 3.486575 3.719412 11 12 13 14 15 11 H 0.000000 12 C 2.131209 0.000000 13 H 2.480473 1.077323 0.000000 14 C 3.246807 1.315700 2.072547 0.000000 15 H 3.593659 2.092314 3.042359 1.074663 0.000000 16 H 4.140011 2.091258 2.415549 1.073421 1.824863 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): 5.2294158 2.4629145 1.8971249 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3797193810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691083374 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=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318839 0.000475539 -0.000151066 2 1 -0.000125482 0.000127146 0.000250469 3 1 -0.000035715 0.000008647 -0.000027128 4 6 -0.000100719 -0.000443976 -0.000070720 5 1 0.000085162 -0.000111398 -0.000244818 6 6 -0.000023285 -0.000043544 0.000062250 7 1 -0.000012904 0.000005286 0.000024848 8 1 0.000006750 -0.000018552 0.000014172 9 6 0.000023427 -0.000043465 -0.000062251 10 1 0.000012887 0.000005329 -0.000024848 11 1 -0.000006690 -0.000018574 -0.000014172 12 6 0.000102154 -0.000443633 0.000070714 13 1 -0.000084797 -0.000111672 0.000244805 14 6 0.000317299 0.000476555 0.000151073 15 1 0.000125066 0.000127550 -0.000250455 16 1 0.000035687 0.000008762 0.000027128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476555 RMS 0.000176411 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 = 0.000000412 at pt 23 Maximum DWI gradient std dev = 0.276614414 at pt 272 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 11.30714 # 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 -1.939462 -1.085186 -0.398589 2 1 0 -1.718362 -1.204624 -1.443527 3 1 0 -2.502119 -1.874756 0.062059 4 6 0 -1.537641 -0.032078 0.280056 5 1 0 -1.771398 0.047891 1.328704 6 6 0 -0.725247 1.104914 -0.285798 7 1 0 -0.684946 1.036309 -1.367482 8 1 0 -1.200427 2.048566 -0.033709 9 6 0 0.721667 1.107252 0.285811 10 1 0 0.681589 1.038504 1.367494 11 1 0 1.193792 2.052439 0.033733 12 6 0 1.537736 -0.027099 -0.280057 13 1 0 1.771233 0.053638 -1.328704 14 6 0 1.942964 -1.078909 0.398577 15 1 0 1.722252 -1.199073 1.443513 16 1 0 2.508173 -1.866649 -0.062081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 H 1.073407 1.824868 0.000000 4 C 1.315696 2.092430 2.091221 0.000000 5 H 2.072596 3.042511 2.415557 1.077358 0.000000 6 C 2.506707 2.767775 3.486649 1.507623 2.195074 7 H 2.648264 2.468909 3.717527 2.140776 3.070304 8 H 3.240326 3.583167 4.134735 2.131020 2.486942 9 C 3.515223 3.780095 4.397185 2.530332 2.902628 10 H 3.807758 4.323566 4.508575 2.693260 2.645745 11 H 4.455208 4.612093 5.392906 3.444795 3.806247 12 C 3.636551 3.652725 4.455481 3.125971 3.680232 13 H 3.991402 3.711291 4.890242 3.680232 4.428554 14 C 3.963426 4.100543 4.528287 3.636552 3.991404 15 H 4.100544 4.491420 4.495584 3.652726 3.711293 16 H 4.528287 4.495583 5.011837 4.455482 4.890244 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086198 1.751951 0.000000 9 C 1.555732 2.171859 2.163935 0.000000 10 H 2.171859 3.057371 2.554522 1.084606 0.000000 11 H 2.163935 2.554522 2.395172 1.086198 1.751951 12 C 2.530332 2.693260 3.444795 1.507623 2.140776 13 H 2.902627 2.645744 3.806247 2.195074 3.070304 14 C 3.515224 3.807758 4.455208 2.506707 2.648264 15 H 3.780096 4.323567 4.612093 2.767775 2.468909 16 H 4.397186 4.508575 5.392906 3.486649 3.717527 11 12 13 14 15 11 H 0.000000 12 C 2.131020 0.000000 13 H 2.486942 1.077358 0.000000 14 C 3.240326 1.315696 2.072596 0.000000 15 H 3.583167 2.092430 3.042511 1.074731 0.000000 16 H 4.134735 2.091221 2.415557 1.073407 1.824868 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): 5.2669027 2.4330834 1.8860718 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1887489164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172212 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=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000268382 0.000466468 -0.000139577 2 1 -0.000116878 0.000125194 0.000274676 3 1 -0.000030576 0.000007878 -0.000029819 4 6 -0.000103467 -0.000442584 -0.000073464 5 1 0.000082184 -0.000109814 -0.000268134 6 6 -0.000024712 -0.000031496 0.000063212 7 1 -0.000013766 0.000005956 0.000030502 8 1 0.000009251 -0.000022358 0.000013289 9 6 0.000024815 -0.000031413 -0.000063212 10 1 0.000013747 0.000006002 -0.000030503 11 1 -0.000009179 -0.000022388 -0.000013289 12 6 0.000104898 -0.000442237 0.000073458 13 1 -0.000081826 -0.000110080 0.000268124 14 6 0.000266872 0.000467325 0.000139583 15 1 0.000116469 0.000125572 -0.000274666 16 1 0.000030550 0.000007977 0.000029819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467325 RMS 0.000173921 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 = 0.000000448 at pt 23 Maximum DWI gradient std dev = 0.309412247 at pt 269 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.62131 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960860 -1.075925 -0.408589 2 1 0 -1.763256 -1.177937 -1.460118 3 1 0 -2.520994 -1.868805 0.049411 4 6 0 -1.534890 -0.039256 0.280562 5 1 0 -1.745927 0.023549 1.335203 6 6 0 -0.726431 1.102184 -0.281998 7 1 0 -0.691882 1.040209 -1.364339 8 1 0 -1.201921 2.043611 -0.021847 9 6 0 0.722860 1.104525 0.282011 10 1 0 0.688512 1.042426 1.364351 11 1 0 1.195302 2.047490 0.021871 12 6 0 1.535009 -0.034286 -0.280563 13 1 0 1.745841 0.029214 -1.335203 14 6 0 1.964332 -1.069578 0.408577 15 1 0 1.767060 -1.172242 1.460104 16 1 0 2.527029 -1.860637 -0.049432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074786 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315698 2.092537 2.091191 0.000000 5 H 2.072643 3.042645 2.415573 1.077380 0.000000 6 C 2.506790 2.768018 3.486698 1.507636 2.195032 7 H 2.646088 2.465195 3.715737 2.140469 3.071178 8 H 3.233738 3.572408 4.129411 2.130882 2.493628 9 C 3.526138 3.798082 4.406516 2.530944 2.893551 10 H 3.827519 4.349575 4.528274 2.699658 2.639215 11 H 4.461207 4.620902 5.398979 3.446067 3.804209 12 C 3.650000 3.684812 4.463799 3.120764 3.657675 13 H 3.977384 3.713029 4.870884 3.657675 4.395856 14 C 4.009356 4.171172 4.570111 3.650001 3.977384 15 H 4.171172 4.581578 4.567566 3.684813 3.713030 16 H 4.570111 4.567566 5.048997 4.463800 4.870885 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086304 1.751925 0.000000 9 C 1.555171 2.171659 2.163099 0.000000 10 H 2.171659 3.057980 2.549050 1.084664 0.000000 11 H 2.163099 2.549050 2.397625 1.086304 1.751925 12 C 2.530944 2.699658 3.446067 1.507636 2.140469 13 H 2.893550 2.639215 3.804209 2.195032 3.071178 14 C 3.526138 3.827519 4.461208 2.506790 2.646088 15 H 3.798082 4.349576 4.620902 2.768018 2.465195 16 H 4.406517 4.528274 5.398979 3.486698 3.715737 11 12 13 14 15 11 H 0.000000 12 C 2.130882 0.000000 13 H 2.493628 1.077380 0.000000 14 C 3.233738 1.315698 2.072643 0.000000 15 H 3.572407 2.092537 3.042645 1.074786 0.000000 16 H 4.129411 2.091191 2.415573 1.073393 1.824867 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): 5.3057370 2.4046680 1.8753930 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0107439430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255258 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=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-02 3.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-04 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226992 0.000456496 -0.000126045 2 1 -0.000106994 0.000120877 0.000293429 3 1 -0.000026615 0.000007730 -0.000031619 4 6 -0.000108187 -0.000437411 -0.000077433 5 1 0.000076884 -0.000105886 -0.000286215 6 6 -0.000025070 -0.000023063 0.000061717 7 1 -0.000014007 0.000006015 0.000034699 8 1 0.000011252 -0.000025438 0.000011882 9 6 0.000025145 -0.000022981 -0.000061717 10 1 0.000013988 0.000006061 -0.000034699 11 1 -0.000011169 -0.000025474 -0.000011882 12 6 0.000109601 -0.000437053 0.000077427 13 1 -0.000076539 -0.000106136 0.000286208 14 6 0.000225515 0.000457222 0.000126050 15 1 0.000106601 0.000121224 -0.000293422 16 1 0.000026589 0.000007816 0.000031619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457222 RMS 0.000171405 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338159864 at pt 267 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 11.93550 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981913 -1.066430 -0.418407 2 1 0 -1.807969 -1.150199 -1.475758 3 1 0 -2.539299 -1.862932 0.036621 4 6 0 -1.531876 -0.046758 0.280754 5 1 0 -1.719994 -0.001921 1.340648 6 6 0 -0.727645 1.099526 -0.278070 7 1 0 -0.699029 1.044674 -1.361022 8 1 0 -1.203489 2.038486 -0.009366 9 6 0 0.724083 1.101871 0.278083 10 1 0 0.695645 1.046915 1.361034 11 1 0 1.196886 2.042370 0.009389 12 6 0 1.532019 -0.041798 -0.280754 13 1 0 1.719991 0.003660 -1.340648 14 6 0 1.985353 -1.060016 0.418394 15 1 0 1.811682 -1.144359 1.475745 16 1 0 2.545314 -1.854705 -0.036643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092640 2.091169 0.000000 5 H 2.072693 3.042766 2.415597 1.077393 0.000000 6 C 2.506840 2.768179 3.486729 1.507660 2.195038 7 H 2.644064 2.461784 3.714051 2.140160 3.071930 8 H 3.227036 3.561378 4.124023 2.130787 2.500515 9 C 3.536812 3.815635 4.415657 2.531542 2.884599 10 H 3.847330 4.375246 4.548201 2.706468 2.633587 11 H 4.466811 4.628964 5.404739 3.447352 3.802573 12 C 3.662858 3.716464 4.471340 3.114926 3.634023 13 H 3.962286 3.714317 4.850009 3.634023 4.361522 14 C 4.054562 4.240901 4.611171 3.662859 3.962287 15 H 4.240901 4.670469 4.638800 3.716465 3.714317 16 H 4.611171 4.638799 5.085147 4.471340 4.850009 6 7 8 9 10 6 C 0.000000 7 H 1.084717 0.000000 8 H 1.086405 1.751890 0.000000 9 C 1.554614 2.171447 2.162269 0.000000 10 H 2.171447 3.058546 2.543210 1.084717 0.000000 11 H 2.162269 2.543210 2.400451 1.086405 1.751890 12 C 2.531542 2.706468 3.447352 1.507660 2.140160 13 H 2.884599 2.633587 3.802573 2.195038 3.071930 14 C 3.536812 3.847330 4.466812 2.506840 2.644064 15 H 3.815635 4.375246 4.628965 2.768179 2.461784 16 H 4.415657 4.548201 5.404739 3.486729 3.714051 11 12 13 14 15 11 H 0.000000 12 C 2.130787 0.000000 13 H 2.500515 1.077393 0.000000 14 C 3.227036 1.315709 2.072693 0.000000 15 H 3.561378 2.092640 3.042766 1.074833 0.000000 16 H 4.124023 2.091169 2.415597 1.073380 1.824862 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): 5.3463133 2.3773551 1.8649412 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8429891487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000001 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691332777 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=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-12 1.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000189973 0.000445496 -0.000110625 2 1 -0.000095944 0.000114772 0.000308135 3 1 -0.000023416 0.000007851 -0.000032606 4 6 -0.000114453 -0.000429521 -0.000082100 5 1 0.000069801 -0.000100201 -0.000300328 6 6 -0.000024629 -0.000016930 0.000058502 7 1 -0.000013762 0.000005665 0.000037623 8 1 0.000012764 -0.000027746 0.000010140 9 6 0.000024685 -0.000016849 -0.000058502 10 1 0.000013743 0.000005710 -0.000037623 11 1 -0.000012675 -0.000027788 -0.000010141 12 6 0.000115841 -0.000429145 0.000082095 13 1 -0.000069476 -0.000100428 0.000300323 14 6 0.000188531 0.000446104 0.000110631 15 1 0.000095571 0.000115084 -0.000308130 16 1 0.000023390 0.000007926 0.000032606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446104 RMS 0.000168599 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 = 0.000000446 at pt 44 Maximum DWI gradient std dev = 0.365376988 at pt 353 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 12.24969 # 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 -2.002725 -1.056702 -0.427974 2 1 0 -1.852510 -1.121559 -1.490320 3 1 0 -2.557245 -1.857040 0.023785 4 6 0 -1.528694 -0.054525 0.280596 5 1 0 -1.693795 -0.028306 1.344944 6 6 0 -0.728860 1.096883 -0.274090 7 1 0 -0.706254 1.049522 -1.357586 8 1 0 -1.205081 2.033175 0.003499 9 6 0 0.725307 1.099232 0.274102 10 1 0 0.702854 1.051786 1.357598 11 1 0 1.198496 2.037064 -0.003476 12 6 0 1.528862 -0.049574 -0.280596 13 1 0 1.693877 -0.022809 -1.344944 14 6 0 2.006134 -1.050221 0.427962 15 1 0 1.856130 -1.115576 1.490307 16 1 0 2.563241 -1.848755 -0.023806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074872 0.000000 3 H 1.073368 1.824855 0.000000 4 C 1.315727 2.092740 2.091155 0.000000 5 H 2.072746 3.042879 2.415631 1.077396 0.000000 6 C 2.506859 2.768265 3.486743 1.507697 2.195090 7 H 2.642196 2.458682 3.712473 2.139852 3.072559 8 H 3.220209 3.550072 4.118559 2.130727 2.507592 9 C 3.547270 3.832785 4.424630 2.532137 2.875777 10 H 3.867060 4.400449 4.568213 2.713607 2.628818 11 H 4.472069 4.636404 5.410210 3.448623 3.801228 12 C 3.675342 3.747834 4.478376 3.108635 3.609481 13 H 3.946472 3.715541 4.828028 3.609481 4.325719 14 C 4.099222 4.309760 4.651746 3.675342 3.946472 15 H 4.309760 4.757960 4.709388 3.747835 3.715542 16 H 4.651746 4.709387 5.120713 4.478376 4.828029 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.086501 1.751843 0.000000 9 C 1.554066 2.171231 2.161451 0.000000 10 H 2.171231 3.059054 2.537109 1.084766 0.000000 11 H 2.161451 2.537109 2.403590 1.086501 1.751843 12 C 2.532137 2.713607 3.448623 1.507697 2.139852 13 H 2.875777 2.628818 3.801228 2.195090 3.072559 14 C 3.547270 3.867060 4.472069 2.506859 2.642196 15 H 3.832785 4.400449 4.636404 2.768265 2.458682 16 H 4.424630 4.568213 5.410210 3.486743 3.712473 11 12 13 14 15 11 H 0.000000 12 C 2.130727 0.000000 13 H 2.507592 1.077396 0.000000 14 C 3.220209 1.315727 2.072746 0.000000 15 H 3.550071 2.092740 3.042879 1.074872 0.000000 16 H 4.118559 2.091155 2.415631 1.073368 1.824855 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): 5.3889512 2.3509158 1.8546084 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6834151901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000001 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000296 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691404571 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=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-08 3.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.86D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153901 0.000432903 -0.000093277 2 1 -0.000083761 0.000107180 0.000319810 3 1 -0.000020632 0.000008042 -0.000032857 4 6 -0.000122136 -0.000419152 -0.000086982 5 1 0.000061279 -0.000093069 -0.000311376 6 6 -0.000023544 -0.000012127 0.000053856 7 1 -0.000013120 0.000005011 0.000039505 8 1 0.000013869 -0.000029341 0.000008121 9 6 0.000023584 -0.000012050 -0.000053856 10 1 0.000013103 0.000005054 -0.000039505 11 1 -0.000013774 -0.000029385 -0.000008121 12 6 0.000123491 -0.000418753 0.000086977 13 1 -0.000060977 -0.000093270 0.000311373 14 6 0.000152500 0.000433395 0.000093282 15 1 0.000083414 0.000107454 -0.000319806 16 1 0.000020605 0.000008109 0.000032857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433395 RMS 0.000165348 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 = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.393772656 at pt 350 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 12.56388 # 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 -2.023380 -1.046742 -0.437245 2 1 0 -1.896877 -1.092137 -1.503715 3 1 0 -2.574998 -1.851052 0.010969 4 6 0 -1.525425 -0.062508 0.280062 5 1 0 -1.667493 -0.055440 1.348023 6 6 0 -0.730056 1.094210 -0.270114 7 1 0 -0.713457 1.054611 -1.354074 8 1 0 -1.206663 2.027667 0.016567 9 6 0 0.726511 1.096563 0.270126 10 1 0 0.710040 1.056899 1.354087 11 1 0 1.200095 2.031561 -0.016543 12 6 0 1.525620 -0.057568 -0.280063 13 1 0 1.667664 -0.050028 -1.348023 14 6 0 2.026756 -1.040194 0.437233 15 1 0 1.900401 -1.086010 1.503702 16 1 0 2.580974 -1.842709 -0.010991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074905 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092838 2.091149 0.000000 5 H 2.072804 3.042986 2.415678 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507747 2.195187 7 H 2.640485 2.455891 3.711005 2.139544 3.073065 8 H 3.213248 3.538478 4.113007 2.130697 2.514850 9 C 3.557532 3.849556 4.433459 2.532738 2.867094 10 H 3.886613 4.425088 4.588204 2.721012 2.624881 11 H 4.477023 4.643318 5.415420 3.449864 3.800089 12 C 3.687624 3.779040 4.485125 3.102038 3.584220 13 H 3.930237 3.717013 4.805281 3.584220 4.288586 14 C 4.143471 4.377771 4.692050 3.687624 3.930237 15 H 4.377771 4.843957 4.779408 3.779040 3.717013 16 H 4.692050 4.779408 5.156026 4.485125 4.805282 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086592 1.751784 0.000000 9 C 1.553529 2.171013 2.160650 0.000000 10 H 2.171013 3.059491 2.530830 1.084811 0.000000 11 H 2.160650 2.530830 2.406989 1.086592 1.751784 12 C 2.532738 2.721012 3.449864 1.507747 2.139544 13 H 2.867094 2.624881 3.800089 2.195187 3.073065 14 C 3.557532 3.886613 4.477023 2.506849 2.640485 15 H 3.849556 4.425088 4.643318 2.768276 2.455891 16 H 4.433459 4.588204 5.415420 3.486744 3.711005 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.514850 1.077392 0.000000 14 C 3.213248 1.315753 2.072804 0.000000 15 H 3.538478 2.092838 3.042986 1.074905 0.000000 16 H 4.113007 2.091149 2.415678 1.073356 1.824848 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): 5.4339249 2.3251742 1.8443115 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5303504007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000001 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470054 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=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.74D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116260 0.000417980 -0.000073834 2 1 -0.000070411 0.000098223 0.000328988 3 1 -0.000018001 0.000008178 -0.000032393 4 6 -0.000131245 -0.000406111 -0.000091659 5 1 0.000051501 -0.000084626 -0.000319798 6 6 -0.000021885 -0.000007985 0.000047830 7 1 -0.000012127 0.000004106 0.000040493 8 1 0.000014629 -0.000030255 0.000005829 9 6 0.000021911 -0.000007913 -0.000047830 10 1 0.000012114 0.000004146 -0.000040493 11 1 -0.000014531 -0.000030302 -0.000005829 12 6 0.000132558 -0.000405683 0.000091654 13 1 -0.000051227 -0.000084796 0.000319795 14 6 0.000114907 0.000418351 0.000073839 15 1 0.000070093 0.000098453 -0.000328985 16 1 0.000017975 0.000008236 0.000032393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418351 RMS 0.000161553 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 = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426471478 at pt 348 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 12.87808 # 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 -2.043948 -1.036549 -0.446180 2 1 0 -1.941062 -1.062037 -1.515875 3 1 0 -2.592708 -1.844898 -0.001767 4 6 0 -1.522144 -0.070665 0.279134 5 1 0 -1.641247 -0.083170 1.349838 6 6 0 -0.731215 1.091465 -0.266193 7 1 0 -0.720549 1.059814 -1.350530 8 1 0 -1.208206 2.021953 0.029678 9 6 0 0.727680 1.093822 0.266206 10 1 0 0.717116 1.062125 1.350542 11 1 0 1.201656 2.025853 -0.029654 12 6 0 1.522365 -0.065736 -0.279135 13 1 0 1.641508 -0.077842 -1.349838 14 6 0 2.047292 -1.029935 0.446168 15 1 0 1.944489 -1.055768 1.515863 16 1 0 2.598665 -1.836498 0.001746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074934 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315786 2.092933 2.091152 0.000000 5 H 2.072868 3.043087 2.415740 1.077380 0.000000 6 C 2.506812 2.768213 3.486732 1.507811 2.195331 7 H 2.638934 2.453415 3.709648 2.139238 3.073447 8 H 3.206142 3.526586 4.107356 2.130689 2.522279 9 C 3.567617 3.865970 4.442168 2.533358 2.858563 10 H 3.905908 4.449081 4.608086 2.728628 2.621751 11 H 4.481712 4.649795 5.420396 3.451061 3.799088 12 C 3.699861 3.810179 4.491790 3.095274 3.558412 13 H 3.913860 3.719007 4.782088 3.558412 4.250266 14 C 4.187430 4.444953 4.732273 3.699861 3.913860 15 H 4.444953 4.928385 4.848926 3.810179 3.719007 16 H 4.732273 4.848926 5.191381 4.491790 4.782088 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086678 1.751711 0.000000 9 C 1.553006 2.170796 2.159867 0.000000 10 H 2.170796 3.059849 2.524444 1.084851 0.000000 11 H 2.159867 2.524444 2.410595 1.086678 1.751711 12 C 2.533358 2.728628 3.451061 1.507811 2.139238 13 H 2.858563 2.621751 3.799088 2.195331 3.073447 14 C 3.567617 3.905908 4.481712 2.506812 2.638934 15 H 3.865970 4.449081 4.649795 2.768213 2.453415 16 H 4.442168 4.608086 5.420396 3.486732 3.709648 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 H 2.522279 1.077380 0.000000 14 C 3.206142 1.315786 2.072868 0.000000 15 H 3.526586 2.092933 3.043087 1.074934 0.000000 16 H 4.107356 2.091152 2.415740 1.073344 1.824839 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): 5.4814957 2.2999777 1.8339783 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3822680498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000001 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528318 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=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-04 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075158 0.000399973 -0.000052092 2 1 -0.000055831 0.000087929 0.000335750 3 1 -0.000015332 0.000008153 -0.000031170 4 6 -0.000141802 -0.000390044 -0.000095771 5 1 0.000040563 -0.000074930 -0.000325595 6 6 -0.000019681 -0.000004033 0.000040393 7 1 -0.000010803 0.000002985 0.000040624 8 1 0.000015063 -0.000030459 0.000003268 9 6 0.000019694 -0.000003969 -0.000040393 10 1 0.000010793 0.000003020 -0.000040624 11 1 -0.000014964 -0.000030507 -0.000003268 12 6 0.000143063 -0.000389583 0.000095767 13 1 -0.000040321 -0.000075064 0.000325593 14 6 0.000073864 0.000400213 0.000052096 15 1 0.000055546 0.000088113 -0.000335748 16 1 0.000015306 0.000008202 0.000031170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400213 RMS 0.000157169 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 = 0.000000530 at pt 15 Maximum DWI gradient std dev = 0.467494836 at pt 345 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.19227 # 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 -2.064505 -1.026122 -0.454744 2 1 0 -1.985049 -1.031372 -1.526748 3 1 0 -2.610533 -1.838502 -0.014362 4 6 0 -1.518931 -0.078952 0.277797 5 1 0 -1.615231 -0.111336 1.350356 6 6 0 -0.732321 1.088604 -0.262381 7 1 0 -0.727437 1.064997 -1.347000 8 1 0 -1.209682 2.016029 0.042661 9 6 0 0.728795 1.090965 0.262394 10 1 0 0.723987 1.067330 1.347012 11 1 0 1.203151 2.019933 -0.042638 12 6 0 1.519179 -0.074033 -0.277798 13 1 0 1.615582 -0.106093 -1.350357 14 6 0 2.067815 -1.019441 0.454732 15 1 0 1.988376 -1.024961 1.526736 16 1 0 2.616469 -1.830045 0.014340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315826 2.093025 2.091165 0.000000 5 H 2.072936 3.043182 2.415819 1.077360 0.000000 6 C 2.506747 2.768077 3.486709 1.507890 2.195519 7 H 2.637546 2.451258 3.708407 2.138936 3.073705 8 H 3.198877 3.514384 4.101591 2.130697 2.529865 9 C 3.577550 3.882048 4.450784 2.534012 2.850201 10 H 3.924863 4.472351 4.627766 2.736396 2.619390 11 H 4.486186 4.655929 5.425174 3.452207 3.798160 12 C 3.712220 3.841353 4.498586 3.088499 3.532251 13 H 3.897643 3.721801 4.758800 3.532251 4.210942 14 C 4.231224 4.511332 4.772615 3.712220 3.897643 15 H 4.511332 5.011179 4.918008 3.841353 3.721801 16 H 4.772615 4.918008 5.227088 4.498586 4.758800 6 7 8 9 10 6 C 0.000000 7 H 1.084886 0.000000 8 H 1.086757 1.751622 0.000000 9 C 1.552500 2.170583 2.159101 0.000000 10 H 2.170583 3.060120 2.518022 1.084886 0.000000 11 H 2.159101 2.518022 2.414343 1.086757 1.751622 12 C 2.534012 2.736396 3.452207 1.507890 2.138936 13 H 2.850201 2.619390 3.798160 2.195519 3.073705 14 C 3.577550 3.924863 4.486186 2.506747 2.637546 15 H 3.882048 4.472351 4.655929 2.768077 2.451258 16 H 4.450784 4.627766 5.425174 3.486709 3.708407 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.529865 1.077360 0.000000 14 C 3.198877 1.315826 2.072936 0.000000 15 H 3.514384 2.093025 3.043182 1.074958 0.000000 16 H 4.101591 2.091165 2.415819 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5319446 2.2751714 1.8235353 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2375583505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\data\BN711CHAIR_TS_GUESS.chk" B after Tr= -0.000001 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578190 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=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-04 8.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000029102 0.000378180 -0.000027887 2 1 -0.000039983 0.000076324 0.000339741 3 1 -0.000012474 0.000007852 -0.000029088 4 6 -0.000153713 -0.000370601 -0.000099014 5 1 0.000028554 -0.000064047 -0.000328349 6 6 -0.000016958 0.000000085 0.000031555 7 1 -0.000009158 0.000001698 0.000039822 8 1 0.000015137 -0.000029843 0.000000484 9 6 0.000016958 0.000000141 -0.000031555 10 1 0.000009152 0.000001728 -0.000039822 11 1 -0.000015041 -0.000029891 -0.000000484 12 6 0.000154911 -0.000370103 0.000099010 13 1 -0.000028347 -0.000064143 0.000328348 14 6 0.000027878 0.000378271 0.000027892 15 1 0.000039736 0.000076457 -0.000339739 16 1 0.000012448 0.000007892 0.000029088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378271 RMS 0.000152225 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.523047814 at pt 511 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.50646 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001438 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31423 3 -0.00464 0.62835 4 -0.00963 0.94248 5 -0.01549 1.25658 6 -0.02164 1.57066 7 -0.02765 1.88472 8 -0.03322 2.19873 9 -0.03820 2.51264 10 -0.04253 2.82643 11 -0.04628 3.14022 12 -0.04953 3.45412 13 -0.05239 3.76817 14 -0.05490 4.08229 15 -0.05711 4.39645 16 -0.05906 4.71062 17 -0.06078 5.02480 18 -0.06230 5.33899 19 -0.06363 5.65317 20 -0.06480 5.96735 21 -0.06583 6.28153 22 -0.06674 6.59572 23 -0.06753 6.90992 24 -0.06823 7.22413 25 -0.06883 7.53834 26 -0.06935 7.85256 27 -0.06980 8.16676 28 -0.07018 8.48094 29 -0.07050 8.79509 30 -0.07076 9.10917 31 -0.07098 9.42318 32 -0.07116 9.73711 33 -0.07132 10.05100 34 -0.07145 10.36491 35 -0.07156 10.67891 36 -0.07167 10.99299 37 -0.07176 11.30714 38 -0.07185 11.62131 39 -0.07193 11.93550 40 -0.07201 12.24969 41 -0.07208 12.56388 42 -0.07215 12.87808 43 -0.07221 13.19227 44 -0.07226 13.50646 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064505 -1.026122 -0.454744 2 1 0 -1.985049 -1.031372 -1.526748 3 1 0 -2.610533 -1.838502 -0.014362 4 6 0 -1.518931 -0.078952 0.277797 5 1 0 -1.615231 -0.111336 1.350356 6 6 0 -0.732321 1.088604 -0.262381 7 1 0 -0.727437 1.064997 -1.347000 8 1 0 -1.209682 2.016029 0.042661 9 6 0 0.728795 1.090965 0.262394 10 1 0 0.723987 1.067330 1.347012 11 1 0 1.203151 2.019933 -0.042638 12 6 0 1.519179 -0.074033 -0.277798 13 1 0 1.615582 -0.106093 -1.350357 14 6 0 2.067815 -1.019441 0.454732 15 1 0 1.988376 -1.024961 1.526736 16 1 0 2.616469 -1.830045 0.014340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315826 2.093025 2.091165 0.000000 5 H 2.072936 3.043182 2.415819 1.077360 0.000000 6 C 2.506747 2.768077 3.486709 1.507890 2.195519 7 H 2.637546 2.451258 3.708407 2.138936 3.073705 8 H 3.198877 3.514384 4.101591 2.130697 2.529865 9 C 3.577550 3.882048 4.450784 2.534012 2.850201 10 H 3.924863 4.472351 4.627766 2.736396 2.619390 11 H 4.486186 4.655929 5.425174 3.452207 3.798160 12 C 3.712220 3.841353 4.498586 3.088499 3.532251 13 H 3.897643 3.721801 4.758800 3.532251 4.210942 14 C 4.231224 4.511332 4.772615 3.712220 3.897643 15 H 4.511332 5.011179 4.918008 3.841353 3.721801 16 H 4.772615 4.918008 5.227088 4.498586 4.758800 6 7 8 9 10 6 C 0.000000 7 H 1.084886 0.000000 8 H 1.086757 1.751622 0.000000 9 C 1.552500 2.170583 2.159101 0.000000 10 H 2.170583 3.060120 2.518022 1.084886 0.000000 11 H 2.159101 2.518022 2.414343 1.086757 1.751622 12 C 2.534012 2.736396 3.452207 1.507890 2.138936 13 H 2.850201 2.619390 3.798160 2.195519 3.073705 14 C 3.577550 3.924863 4.486186 2.506747 2.637546 15 H 3.882048 4.472351 4.655929 2.768077 2.451258 16 H 4.450784 4.627766 5.425174 3.486709 3.708407 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.529865 1.077360 0.000000 14 C 3.198877 1.315826 2.072936 0.000000 15 H 3.514384 2.093025 3.043182 1.074958 0.000000 16 H 4.101591 2.091165 2.415819 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5319446 2.2751714 1.8235353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19224 0.19376 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35856 0.36341 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43686 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84929 0.89768 0.93256 Alpha virt. eigenvalues -- 0.94326 0.95041 1.01878 1.02724 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37096 1.40116 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62996 1.66649 Alpha virt. eigenvalues -- 1.71649 1.77850 1.97616 2.18218 2.27669 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185856 0.399826 0.396277 0.548308 -0.040427 -0.078622 2 H 0.399826 0.471513 -0.021811 -0.054758 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467701 -0.051179 -0.002170 0.002621 4 C 0.548308 -0.054758 -0.051179 5.267904 0.398273 0.268852 5 H -0.040427 0.002328 -0.002170 0.398273 0.462427 -0.041344 6 C -0.078622 -0.002003 0.002621 0.268852 -0.041344 5.459648 7 H 0.001886 0.002350 0.000054 -0.049947 0.002264 0.391173 8 H 0.000916 0.000067 -0.000063 -0.048453 -0.000442 0.387635 9 C 0.000742 -0.000006 -0.000071 -0.091713 -0.000210 0.246638 10 H 0.000118 0.000006 0.000000 -0.001502 0.001932 -0.041276 11 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044727 12 C 0.000819 0.000060 0.000007 0.001071 0.000144 -0.091713 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000210 14 C -0.000011 0.000002 0.000009 0.000819 0.000025 0.000742 15 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 16 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 7 8 9 10 11 12 1 C 0.001886 0.000916 0.000742 0.000118 -0.000048 0.000819 2 H 0.002350 0.000067 -0.000006 0.000006 0.000000 0.000060 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000007 4 C -0.049947 -0.048453 -0.091713 -0.001502 0.003914 0.001071 5 H 0.002264 -0.000442 -0.000210 0.001932 -0.000032 0.000144 6 C 0.391173 0.387635 0.246638 -0.041276 -0.044727 -0.091713 7 H 0.500302 -0.023300 -0.041276 0.002894 -0.000988 -0.001502 8 H -0.023300 0.504491 -0.044727 -0.000988 -0.001540 0.003914 9 C -0.041276 -0.044727 5.459648 0.391173 0.387635 0.268852 10 H 0.002894 -0.000988 0.391173 0.500302 -0.023300 -0.049947 11 H -0.000988 -0.001540 0.387635 -0.023300 0.504491 -0.048453 12 C -0.001502 0.003914 0.268852 -0.049947 -0.048453 5.267904 13 H 0.001932 -0.000032 -0.041344 0.002264 -0.000442 0.398273 14 C 0.000118 -0.000048 -0.078622 0.001886 0.000916 0.548308 15 H 0.000006 0.000000 -0.002003 0.002350 0.000067 -0.054758 16 H 0.000000 0.000001 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C 0.000025 -0.000011 0.000002 0.000009 2 H 0.000032 0.000002 0.000000 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000144 0.000819 0.000060 0.000007 5 H 0.000013 0.000025 0.000032 0.000000 6 C -0.000210 0.000742 -0.000006 -0.000071 7 H 0.001932 0.000118 0.000006 0.000000 8 H -0.000032 -0.000048 0.000000 0.000001 9 C -0.041344 -0.078622 -0.002003 0.002621 10 H 0.002264 0.001886 0.002350 0.000054 11 H -0.000442 0.000916 0.000067 -0.000063 12 C 0.398273 0.548308 -0.054758 -0.051179 13 H 0.462427 -0.040427 0.002328 -0.002170 14 C -0.040427 5.185856 0.399826 0.396277 15 H 0.002328 0.399826 0.471513 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467701 Mulliken charges: 1 1 C -0.415676 2 H 0.202395 3 H 0.208623 4 C -0.191799 5 H 0.217189 6 C -0.457337 7 H 0.214036 8 H 0.222569 9 C -0.457337 10 H 0.214036 11 H 0.222569 12 C -0.191799 13 H 0.217189 14 C -0.415676 15 H 0.202395 16 H 0.208623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004658 4 C 0.025390 6 C -0.020732 9 C -0.020732 12 C 0.025390 14 C -0.004658 APT charges: 1 1 C -0.903117 2 H 0.394845 3 H 0.595985 4 C -0.480174 5 H 0.423413 6 C -0.914510 7 H 0.382122 8 H 0.501436 9 C -0.914510 10 H 0.382122 11 H 0.501436 12 C -0.480174 13 H 0.423413 14 C -0.903117 15 H 0.394845 16 H 0.595985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087713 4 C -0.056761 6 C -0.030952 9 C -0.030952 12 C -0.056761 14 C 0.087713 Electronic spatial extent (au): = 723.6534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9481 YY= -38.1933 ZZ= -36.3213 XY= -0.0061 XZ= -0.5905 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1272 YY= 0.6276 ZZ= 2.4996 XY= -0.0061 XZ= -0.5905 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0373 YYY= 0.6031 ZZZ= 0.0000 XYY= -0.0258 XXY= -7.6787 XXZ= 0.0030 XZZ= 0.0019 YZZ= -1.1674 YYZ= -0.0030 XYZ= -0.9356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.0877 YYYY= -258.8267 ZZZZ= -99.8168 XXXY= -0.4606 XXXZ= -38.0135 YYYX= -0.2206 YYYZ= -0.0563 ZZZX= -28.6633 ZZZY= -0.0469 XXYY= -131.7582 XXZZ= -117.7428 YYZZ= -63.0281 XXYZ= -0.0243 YYXZ= -11.5216 ZZXY= -0.0885 N-N= 2.192375583505D+02 E-N=-9.767364669198D+02 KE= 2.312753384737D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.606 -0.026 52.563 4.463 0.007 52.010 This type of calculation cannot be archived. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 11:24:09 2013.