Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09684 -0.60478 -1.30276 H -0.76967 -0.87276 -1.88138 C 0.49985 -1.46383 -0.28807 H 1.48454 -1.35149 0.12637 H 0.14322 -2.479 -0.29143 C 0.50144 0.72425 -1.30369 H 0.14603 1.37744 -2.08137 H 1.48613 0.96691 -0.94949 C -0.09684 0.60478 1.30276 H 0.76967 0.87276 1.88138 C -0.50144 -0.72425 1.30369 H -1.48613 -0.96691 0.94949 H -0.14603 -1.37744 2.08137 C -0.49985 1.46383 0.28807 H -0.14322 2.479 0.29143 H -1.48454 1.35149 -0.12637 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 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146033 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146033 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389237 2.121251 0.000000 4 H 2.127368 3.056423 1.074240 0.000000 5 H 2.130165 2.437484 1.075989 1.801382 0.000000 6 C 1.389261 2.121294 2.412302 2.705595 3.378430 7 H 2.130226 2.437598 3.378451 3.756692 4.251585 8 H 2.127239 3.056373 2.705311 2.555859 3.756419 9 C 2.879114 3.574156 2.676932 2.776988 3.479765 10 H 3.574156 4.424340 3.199841 2.922051 4.043239 11 C 2.676894 3.199792 2.020707 2.392409 2.457457 12 H 2.776606 2.921647 2.392203 3.106499 2.545796 13 H 3.479695 4.043143 2.457410 2.545872 2.631965 14 C 2.676932 3.199841 3.146839 3.448190 4.036739 15 H 3.479765 4.043239 4.036739 4.165267 5.000344 16 H 2.776988 2.922051 3.448190 4.023110 4.165267 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074223 1.801539 0.000000 9 C 2.676894 3.479695 2.776606 0.000000 10 H 3.199792 4.043143 2.921647 1.075847 0.000000 11 C 3.146795 4.036695 3.447789 1.389261 2.121294 12 H 3.447789 4.164852 4.022448 2.127239 3.056373 13 H 4.036695 5.000299 4.164852 2.130226 2.437598 14 C 2.020707 2.457410 2.392203 1.389237 2.121251 15 H 2.457457 2.631965 2.545796 2.130165 2.437484 16 H 2.392409 2.545872 3.106499 2.127368 3.056423 11 12 13 14 15 11 C 0.000000 12 H 1.074223 0.000000 13 H 1.075988 1.801539 0.000000 14 C 2.412302 2.705311 3.378451 0.000000 15 H 3.378430 3.756419 4.251585 1.075989 0.000000 16 H 2.705595 2.555859 3.756692 1.074240 1.801382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5907908 4.0331542 2.4714907 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7550635212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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) = -231.619322435 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 6.44D-02 1.13D-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= 3.32D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 1.62D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 1.09D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.43D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50750 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20669 0.28003 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88003 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12138 1.14690 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29579 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61265 1.62742 1.67677 Alpha virt. eigenvalues -- 1.77718 1.95825 2.00052 2.28233 2.30803 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303719 0.407686 0.438470 -0.049720 -0.044485 0.438450 2 H 0.407686 0.468689 -0.042366 0.002273 -0.002378 -0.042361 3 C 0.438470 -0.042366 5.373007 0.397087 0.387646 -0.112854 4 H -0.049720 0.002273 0.397087 0.474387 -0.024090 0.000553 5 H -0.044485 -0.002378 0.387646 -0.024090 0.471780 0.003385 6 C 0.438450 -0.042361 -0.112854 0.000553 0.003385 5.373017 7 H -0.044476 -0.002376 0.003384 -0.000042 -0.000062 0.387650 8 H -0.049746 0.002274 0.000557 0.001855 -0.000042 0.397094 9 C -0.052627 0.000010 -0.055769 -0.006386 0.001082 -0.055784 10 H 0.000010 0.000004 0.000216 0.000397 -0.000016 0.000217 11 C -0.055784 0.000217 0.093316 -0.020988 -0.010535 -0.018444 12 H -0.006389 0.000397 -0.021000 0.000959 -0.000563 0.000461 13 H 0.001082 -0.000016 -0.010539 -0.000562 -0.000291 0.000187 14 C -0.055769 0.000216 -0.018443 0.000460 0.000187 0.093316 15 H 0.001082 -0.000016 0.000187 -0.000011 0.000000 -0.010535 16 H -0.006386 0.000397 0.000460 -0.000005 -0.000011 -0.020988 7 8 9 10 11 12 1 C -0.044476 -0.049746 -0.052627 0.000010 -0.055784 -0.006389 2 H -0.002376 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003384 0.000557 -0.055769 0.000216 0.093316 -0.021000 4 H -0.000042 0.001855 -0.006386 0.000397 -0.020988 0.000959 5 H -0.000062 -0.000042 0.001082 -0.000016 -0.010535 -0.000563 6 C 0.387650 0.397094 -0.055784 0.000217 -0.018444 0.000461 7 H 0.471732 -0.024068 0.001082 -0.000016 0.000187 -0.000011 8 H -0.024068 0.474372 -0.006389 0.000397 0.000461 -0.000005 9 C 0.001082 -0.006389 5.303719 0.407686 0.438450 -0.049746 10 H -0.000016 0.000397 0.407686 0.468689 -0.042361 0.002274 11 C 0.000187 0.000461 0.438450 -0.042361 5.373017 0.397094 12 H -0.000011 -0.000005 -0.049746 0.002274 0.397094 0.474372 13 H 0.000000 -0.000011 -0.044476 -0.002376 0.387650 -0.024068 14 C -0.010539 -0.021000 0.438470 -0.042366 -0.112854 0.000557 15 H -0.000291 -0.000563 -0.044485 -0.002378 0.003385 -0.000042 16 H -0.000562 0.000959 -0.049720 0.002273 0.000553 0.001855 13 14 15 16 1 C 0.001082 -0.055769 0.001082 -0.006386 2 H -0.000016 0.000216 -0.000016 0.000397 3 C -0.010539 -0.018443 0.000187 0.000460 4 H -0.000562 0.000460 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093316 -0.010535 -0.020988 7 H 0.000000 -0.010539 -0.000291 -0.000562 8 H -0.000011 -0.021000 -0.000563 0.000959 9 C -0.044476 0.438470 -0.044485 -0.049720 10 H -0.002376 -0.042366 -0.002378 0.002273 11 C 0.387650 -0.112854 0.003385 0.000553 12 H -0.024068 0.000557 -0.000042 0.001855 13 H 0.471732 0.003384 -0.000062 -0.000042 14 C 0.003384 5.373007 0.387646 0.397087 15 H -0.000062 0.387646 0.471780 -0.024090 16 H -0.000042 0.397087 -0.024090 0.474387 Mulliken charges: 1 1 C -0.225117 2 H 0.207351 3 C -0.433359 4 H 0.223833 5 H 0.218394 6 C -0.433365 7 H 0.218408 8 H 0.223855 9 C -0.225117 10 H 0.207351 11 C -0.433365 12 H 0.223855 13 H 0.218408 14 C -0.433359 15 H 0.218394 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008868 6 C 0.008898 9 C -0.017766 11 C 0.008898 14 C 0.008868 APT charges: 1 1 C -0.373872 2 H 0.467561 3 C -0.980338 4 H 0.401544 5 H 0.531946 6 C -0.980169 7 H 0.531962 8 H 0.401367 9 C -0.373872 10 H 0.467561 11 C -0.980169 12 H 0.401367 13 H 0.531962 14 C -0.980338 15 H 0.531946 16 H 0.401544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093689 3 C -0.046848 6 C -0.046841 9 C 0.093689 11 C -0.046841 14 C -0.046848 Electronic spatial extent (au): = 569.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3896 YY= -36.9231 ZZ= -41.5786 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5741 YY= 2.0407 ZZ= -2.6148 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.9793 YYYY= -313.5326 ZZZZ= -351.8568 XXXY= 16.1471 XXXZ= 34.9663 YYYX= 18.7234 YYYZ= -6.9318 ZZZX= 47.6733 ZZZY= -15.8604 XXYY= -75.0212 XXZZ= -79.8563 YYZZ= -111.9089 XXYZ= -2.8703 YYXZ= 14.8124 ZZXY= 10.1963 N-N= 2.317550635212D+02 E-N=-1.001850979642D+03 KE= 2.312266388711D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.381 0.821 68.694 1.733 -1.086 66.859 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 0.000026056 0.000016697 -0.000019677 2 1 -0.000004435 0.000004592 0.000005773 3 6 0.000007601 -0.000022544 0.000033611 4 1 0.000000176 0.000019937 -0.000009284 5 1 -0.000018616 0.000002111 0.000000895 6 6 -0.000017839 -0.000001452 0.000035063 7 1 0.000000224 -0.000001790 0.000002171 8 1 0.000014353 0.000005679 -0.000018760 9 6 -0.000026056 -0.000016697 0.000019677 10 1 0.000004435 -0.000004592 -0.000005773 11 6 0.000017839 0.000001452 -0.000035063 12 1 -0.000014353 -0.000005679 0.000018760 13 1 -0.000000224 0.000001790 -0.000002171 14 6 -0.000007601 0.000022544 -0.000033611 15 1 0.000018616 -0.000002111 -0.000000895 16 1 -0.000000176 -0.000019937 0.000009284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035063 RMS 0.000015940 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 0.3144 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 0.096832 -0.611082 -1.299835 2 1 0 -0.769675 -0.875366 -1.880167 3 6 0 0.508855 -1.469591 -0.308737 4 1 0 1.479109 -1.345335 0.133934 5 1 0 0.141101 -2.480207 -0.291394 6 6 0 0.492443 0.736333 -1.285955 7 1 0 0.148159 1.376628 -2.080468 8 1 0 1.491574 0.965090 -0.959068 9 6 0 -0.096843 0.598488 1.305683 10 1 0 0.769664 0.870146 1.882599 11 6 0 -0.510433 -0.712174 1.321416 12 1 0 -1.480687 -0.968721 0.939911 13 1 0 -0.143906 -1.378253 2.082262 14 6 0 -0.490855 1.458076 0.267406 15 1 0 -0.145340 2.477783 0.291464 16 1 0 -1.489977 1.357639 -0.118801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.374436 2.111192 0.000000 4 H 2.122619 3.055242 1.073681 0.000000 5 H 2.124274 2.435000 1.075588 1.805299 0.000000 6 C 1.404361 2.131573 2.412742 2.706092 3.385074 7 H 2.136121 2.440085 3.371957 3.752877 4.251589 8 H 2.132076 3.057605 2.704873 2.555948 3.760271 9 C 2.879114 3.574156 2.692614 2.763162 3.476440 10 H 3.574162 4.424340 3.216263 2.910240 4.043044 11 C 2.692573 3.216205 2.066405 2.401934 2.480241 12 H 2.762777 2.909828 2.401722 3.090604 2.535922 13 H 3.476362 4.042936 2.480185 2.535990 2.632447 14 C 2.661398 3.183514 3.146839 3.428949 4.027618 15 H 3.483097 4.043437 4.045982 4.156907 5.000344 16 H 2.790818 2.933864 3.467655 4.023110 4.173639 6 7 8 9 10 6 C 0.000000 7 H 1.076921 0.000000 8 H 1.075848 1.797684 0.000000 9 C 2.661362 3.483037 2.790441 0.000000 10 H 3.183472 4.043352 2.933469 1.075855 0.000000 11 C 3.146795 4.045943 3.467255 1.374460 2.111234 12 H 3.428547 4.156500 4.022448 2.122489 3.055188 13 H 4.027568 5.000299 4.173217 2.124334 2.435112 14 C 1.975024 2.434642 2.382709 1.404336 2.131530 15 H 2.434680 2.631491 2.555691 2.136058 2.439968 16 H 2.382909 2.555775 3.122465 2.132203 3.057651 11 12 13 14 15 11 C 0.000000 12 H 1.073665 0.000000 13 H 1.075588 1.805454 0.000000 14 C 2.412739 2.705805 3.385091 0.000000 15 H 3.371931 3.752603 4.251585 1.076922 0.000000 16 H 2.705154 2.555956 3.760544 1.075866 1.797523 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): 4.5906975 4.0323210 2.4711617 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7538759730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000012 0.000006 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.620548320 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= 6.37D-02 1.09D-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= 3.27D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 1.07D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 6.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.28D-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 -0.000301459 -0.003271737 0.001342868 2 1 0.000022570 -0.000135027 0.000021908 3 6 0.005372089 -0.003779601 -0.010966262 4 1 -0.000607607 0.000311347 0.000238214 5 1 -0.000013551 0.000058235 -0.000091657 6 6 -0.004787196 0.007114679 0.009801081 7 1 0.000159531 -0.000157482 0.000126426 8 1 -0.000125988 -0.000123492 -0.000456438 9 6 0.000295786 -0.003179825 0.001652722 10 1 -0.000023066 -0.000106812 0.000090771 11 6 -0.005345058 0.005984517 0.009930933 12 1 0.000594018 -0.000007399 -0.000363073 13 1 -0.000004803 0.000108776 0.000014260 14 6 0.004764819 -0.002849614 -0.011769630 15 1 -0.000140546 -0.000197405 0.000037440 16 1 0.000140463 0.000230840 0.000390437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011769630 RMS 0.003798430 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 = 0.000006104 at pt 1 Maximum DWI gradient std dev = 0.024378522 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096427 -0.617023 -1.297180 2 1 0 -0.769081 -0.878322 -1.880290 3 6 0 0.517981 -1.476071 -0.328998 4 1 0 1.472179 -1.338649 0.141717 5 1 0 0.140567 -2.482090 -0.293336 6 6 0 0.483256 0.748825 -1.268235 7 1 0 0.150705 1.375475 -2.079633 8 1 0 1.494676 0.963818 -0.966853 9 6 0 -0.096446 0.592607 1.308516 10 1 0 0.769066 0.868271 1.884966 11 6 0 -0.519561 -0.700863 1.339420 12 1 0 -1.473839 -0.970514 0.930053 13 1 0 -0.143411 -1.377938 2.084983 14 6 0 -0.481658 1.452614 0.246436 15 1 0 -0.147849 2.476412 0.291745 16 1 0 -1.492992 1.362465 -0.112858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361268 2.102460 0.000000 4 H 2.117514 3.053467 1.072824 0.000000 5 H 2.118520 2.432684 1.075075 1.808292 0.000000 6 C 1.419865 2.142560 2.415272 2.706194 3.392149 7 H 2.141314 2.442405 3.366144 3.747953 4.251090 8 H 2.136183 3.058176 2.704413 2.555541 3.763179 9 C 2.879246 3.575549 2.708948 2.748045 3.475035 10 H 3.575556 4.426470 3.234288 2.898927 4.045359 11 C 2.708899 3.234237 2.112122 2.410040 2.504882 12 H 2.747955 2.898829 2.410009 3.071810 2.527419 13 H 3.474988 4.045302 2.504870 2.527440 2.637460 14 C 2.645813 3.168412 3.147634 3.408752 4.020002 15 H 3.486215 4.044490 4.055955 4.147491 5.001224 16 H 2.801293 2.944315 3.485400 4.019087 4.181111 6 7 8 9 10 6 C 0.000000 7 H 1.077796 0.000000 8 H 1.077044 1.792762 0.000000 9 C 2.645771 3.486189 2.801208 0.000000 10 H 3.168381 4.044462 2.944234 1.075823 0.000000 11 C 3.147556 4.055904 3.485285 1.361266 2.102465 12 H 3.408639 4.147411 4.018952 2.117497 3.053459 13 H 4.019939 5.001181 4.181011 2.118527 2.432709 14 C 1.928887 2.411727 2.369997 1.419864 2.142557 15 H 2.411719 2.631469 2.563181 2.141304 2.442376 16 H 2.370022 2.563223 3.132792 2.136194 3.058175 11 12 13 14 15 11 C 0.000000 12 H 1.072818 0.000000 13 H 1.075074 1.808286 0.000000 14 C 2.415267 2.706161 3.392152 0.000000 15 H 3.366135 3.747931 4.251086 1.077796 0.000000 16 H 2.704441 2.555547 3.763201 1.077040 1.792761 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): 4.5883641 4.0301659 2.4694086 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7397522027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000010 0.000005 Rot= 1.000000 0.000001 0.000037 -0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.623969256 A.U. after 10 cycles NFock= 10 Conv=0.64D-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= 6.18D-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= 3.07D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 5.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.37D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000666862 -0.005181326 0.002198505 2 1 0.000074855 -0.000255246 -0.000043408 3 6 0.009665566 -0.007106394 -0.019729261 4 1 -0.000865337 0.000495185 0.000461093 5 1 0.000093515 -0.000123147 -0.000313518 6 6 -0.009149312 0.012422186 0.017679836 7 1 0.000214192 -0.000165879 0.000242426 8 1 -0.000082502 -0.000116847 -0.000576753 9 6 0.000659203 -0.005025726 0.002540333 10 1 -0.000075068 -0.000132280 0.000223189 11 6 -0.009663437 0.010492123 0.018160483 12 1 0.000861272 -0.000035222 -0.000674688 13 1 -0.000092281 0.000160286 0.000297022 14 6 0.009161360 -0.005499491 -0.020894876 15 1 -0.000215694 -0.000290952 -0.000030282 16 1 0.000080530 0.000362728 0.000459899 ------------------------------------------------------------------- Cartesian Forces: Max 0.020894876 RMS 0.006824951 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 = 0.000017077 at pt 18 Maximum DWI gradient std dev = 0.017225475 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095747 -0.622129 -1.294935 2 1 0 -0.768057 -0.881235 -1.881449 3 6 0 0.527472 -1.483253 -0.349035 4 1 0 1.465099 -1.332622 0.148536 5 1 0 0.142166 -2.485205 -0.298071 6 6 0 0.473757 0.761160 -1.250405 7 1 0 0.152633 1.374801 -2.077421 8 1 0 1.495755 0.963168 -0.972262 9 6 0 -0.095773 0.587594 1.310968 10 1 0 0.768041 0.867271 1.887941 11 6 0 -0.529052 -0.690185 1.357837 12 1 0 -1.466767 -0.971846 0.921068 13 1 0 -0.145002 -1.376329 2.090420 14 6 0 -0.472151 1.446943 0.225510 15 1 0 -0.149789 2.474294 0.290829 16 1 0 -1.494067 1.366162 -0.108875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350055 2.095022 0.000000 4 H 2.112707 3.051487 1.072105 0.000000 5 H 2.113515 2.430702 1.074694 1.810540 0.000000 6 C 1.434700 2.153551 2.419244 2.706236 3.399379 7 H 2.145519 2.444540 3.360997 3.742672 4.250394 8 H 2.139465 3.058315 2.703879 2.554952 3.765370 9 C 2.879382 3.577842 2.726252 2.734008 3.476739 10 H 3.577847 4.430031 3.253751 2.889801 4.050859 11 C 2.726206 3.253705 2.158381 2.419043 2.532718 12 H 2.733938 2.889725 2.419026 3.053326 2.522938 13 H 3.476694 4.050810 2.532705 2.522945 2.648955 14 C 2.629699 3.153926 3.148872 3.388929 4.014138 15 H 3.487516 4.044827 4.065745 4.137719 5.002866 16 H 2.808477 2.952948 3.501922 4.013272 4.188804 6 7 8 9 10 6 C 0.000000 7 H 1.078718 0.000000 8 H 1.078263 1.787399 0.000000 9 C 2.629661 3.487490 2.808409 0.000000 10 H 3.153899 4.044801 2.952885 1.075775 0.000000 11 C 3.148801 4.065693 3.501826 1.350054 2.095025 12 H 3.388840 4.137650 4.013168 2.112700 3.051485 13 H 4.014079 5.002820 4.188717 2.113519 2.430717 14 C 1.882382 2.387268 2.354007 1.434699 2.153549 15 H 2.387266 2.628488 2.566460 2.145516 2.444525 16 H 2.354028 2.566490 3.137974 2.139474 3.058316 11 12 13 14 15 11 C 0.000000 12 H 1.072105 0.000000 13 H 1.074693 1.810539 0.000000 14 C 2.419239 2.706216 3.399379 0.000000 15 H 3.360993 3.742661 4.250393 1.078718 0.000000 16 H 2.703897 2.554958 3.765385 1.078263 1.787401 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): 4.5850033 4.0261698 2.4665379 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7176076810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000010 0.000004 Rot= 1.000000 0.000000 0.000063 -0.000029 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.628961731 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= 5.94D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 9.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-12 3.05D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-14 1.83D-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 -0.001155368 -0.005534807 0.002341859 2 1 0.000137963 -0.000304699 -0.000175597 3 6 0.012704474 -0.009881918 -0.025023085 4 1 -0.000988281 0.000553660 0.000501186 5 1 0.000346507 -0.000373500 -0.000727875 6 6 -0.012194222 0.015516094 0.022730658 7 1 0.000176209 -0.000101246 0.000429213 8 1 -0.000198615 -0.000039471 -0.000446646 9 6 0.001146979 -0.005363983 0.002717885 10 1 -0.000138219 -0.000062788 0.000346210 11 6 -0.012704798 0.012747349 0.023695383 12 1 0.000987923 -0.000027053 -0.000744607 13 1 -0.000345820 0.000315380 0.000754845 14 6 0.012203245 -0.007364095 -0.026517287 15 1 -0.000177196 -0.000393033 -0.000200173 16 1 0.000199218 0.000314110 0.000318031 ------------------------------------------------------------------- Cartesian Forces: Max 0.026517287 RMS 0.008736686 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 = 0.000017507 at pt 28 Maximum DWI gradient std dev = 0.010877984 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094796 -0.626225 -1.293138 2 1 0 -0.766600 -0.883832 -1.883751 3 6 0 0.537355 -1.491170 -0.368829 4 1 0 1.458341 -1.327615 0.153874 5 1 0 0.146386 -2.489992 -0.306455 6 6 0 0.463954 0.773136 -1.232518 7 1 0 0.153605 1.374925 -2.073459 8 1 0 1.494795 0.963383 -0.974971 9 6 0 -0.094829 0.583576 1.312938 10 1 0 0.766582 0.867351 1.891411 11 6 0 -0.538935 -0.680165 1.376657 12 1 0 -1.460010 -0.972702 0.913812 13 1 0 -0.149219 -1.373010 2.099485 14 6 0 -0.462341 1.440997 0.204822 15 1 0 -0.150767 2.471348 0.288174 16 1 0 -1.493101 1.368359 -0.107295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341020 2.089053 0.000000 4 H 2.108327 3.049462 1.071533 0.000000 5 H 2.109463 2.429230 1.074427 1.812249 0.000000 6 C 1.448503 2.164234 2.424547 2.706297 3.406824 7 H 2.148711 2.446375 3.356713 3.737254 4.249699 8 H 2.141980 3.058103 2.703503 2.554269 3.767084 9 C 2.879446 3.580975 2.744552 2.721841 3.482448 10 H 3.580980 4.434990 3.274729 2.883650 4.060420 11 C 2.744509 3.274686 2.205187 2.429712 2.564762 12 H 2.721782 2.883586 2.429700 3.036485 2.524229 13 H 3.482402 4.060372 2.564746 2.524225 2.669004 14 C 2.612985 3.139990 3.150567 3.369989 4.010565 15 H 3.486517 4.043976 4.075133 4.127878 5.005675 16 H 2.811762 2.959048 3.516824 4.005931 4.196958 6 7 8 9 10 6 C 0.000000 7 H 1.079652 0.000000 8 H 1.079425 1.781807 0.000000 9 C 2.612952 3.486494 2.811705 0.000000 10 H 3.139967 4.043954 2.958996 1.075727 0.000000 11 C 3.150502 4.075084 3.516740 1.341019 2.089056 12 H 3.369914 4.127819 4.005845 2.108322 3.049460 13 H 4.010508 5.005628 4.196879 2.109466 2.429239 14 C 1.835758 2.360999 2.334611 1.448502 2.164233 15 H 2.360997 2.621468 2.564637 2.148710 2.446366 16 H 2.334626 2.564661 3.137576 2.141987 3.058104 11 12 13 14 15 11 C 0.000000 12 H 1.071533 0.000000 13 H 1.074427 1.812248 0.000000 14 C 2.424540 2.706280 3.406822 0.000000 15 H 3.356711 3.737248 4.249699 1.079652 0.000000 16 H 2.703515 2.554274 3.767094 1.079425 1.781808 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): 4.5807862 4.0200240 2.4625337 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6848371157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000088 -0.000041 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.634827631 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= 5.71D-02 8.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-12 2.98D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612817 -0.004719237 0.002030992 2 1 0.000203885 -0.000279806 -0.000336916 3 6 0.014432907 -0.011742264 -0.027295530 4 1 -0.000968411 0.000461015 0.000381413 5 1 0.000701533 -0.000663005 -0.001267790 6 6 -0.013769048 0.016362948 0.024905342 7 1 0.000062336 0.000019033 0.000663592 8 1 -0.000385804 0.000070749 -0.000149865 9 6 0.001605587 -0.004600384 0.002295845 10 1 -0.000204020 0.000076707 0.000431210 11 6 -0.014433668 0.013284349 0.026582129 12 1 0.000968281 0.000004824 -0.000596970 13 1 -0.000701137 0.000541162 0.001324259 14 6 0.013777181 -0.008480276 -0.028567109 15 1 -0.000063061 -0.000494580 -0.000443151 16 1 0.000386256 0.000158764 0.000042552 ------------------------------------------------------------------- Cartesian Forces: Max 0.028567109 RMS 0.009580198 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 = 0.000014766 at pt 33 Maximum DWI gradient std dev = 0.007879417 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093600 -0.629272 -1.291758 2 1 0 -0.764663 -0.885880 -1.887287 3 6 0 0.547626 -1.499746 -0.388485 4 1 0 1.452294 -1.324092 0.157387 5 1 0 0.153652 -2.496763 -0.319276 6 6 0 0.453995 0.784501 -1.214792 7 1 0 0.153466 1.376049 -2.067612 8 1 0 1.491985 0.964462 -0.974848 9 6 0 -0.093638 0.580553 1.314376 10 1 0 0.764644 0.868730 1.895257 11 6 0 -0.549207 -0.670677 1.395891 12 1 0 -1.453964 -0.973120 0.908862 13 1 0 -0.156482 -1.367580 2.112927 14 6 0 -0.452377 1.434780 0.184705 15 1 0 -0.150633 2.467606 0.283539 16 1 0 -1.490287 1.368951 -0.108199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334079 2.084548 0.000000 4 H 2.104482 3.047559 1.071100 0.000000 5 H 2.106383 2.428354 1.074266 1.813515 0.000000 6 C 1.461014 2.174292 2.430912 2.706592 3.414505 7 H 2.151011 2.447816 3.353361 3.732069 4.249159 8 H 2.143805 3.057576 2.703323 2.553627 3.768420 9 C 2.879352 3.584877 2.763801 2.712231 3.492827 10 H 3.584882 4.441292 3.297310 2.881236 4.074802 11 C 2.763760 3.297270 2.252642 2.442714 2.601998 12 H 2.712179 2.881180 2.442705 3.022290 2.532635 13 H 3.492781 4.074755 2.601980 2.532625 2.699416 14 C 2.595832 3.126681 3.152776 3.352595 4.009775 15 H 3.483083 4.041706 4.084001 4.118527 5.010083 16 H 2.811122 2.962423 3.530025 3.997725 4.206047 6 7 8 9 10 6 C 0.000000 7 H 1.080532 0.000000 8 H 1.080455 1.776280 0.000000 9 C 2.595802 3.483062 2.811073 0.000000 10 H 3.126660 4.041688 2.962380 1.075694 0.000000 11 C 3.152717 4.083955 3.529950 1.334078 2.084550 12 H 3.352529 4.118474 3.997650 2.104479 3.047559 13 H 4.009720 5.010038 4.205975 2.106384 2.428361 14 C 1.789683 2.333115 2.312208 1.461012 2.174291 15 H 2.333113 2.609958 2.557572 2.151010 2.447810 16 H 2.312221 2.557591 3.131875 2.143810 3.057576 11 12 13 14 15 11 C 0.000000 12 H 1.071100 0.000000 13 H 1.074266 1.813513 0.000000 14 C 2.430905 2.706578 3.414501 0.000000 15 H 3.353359 3.732064 4.249159 1.080532 0.000000 16 H 2.703332 2.553631 3.768427 1.080455 1.776282 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): 4.5761901 4.0110091 2.4573231 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6393120179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000113 -0.000053 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.640979195 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= 5.51D-02 7.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 8.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-12 2.92D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 -0.001916995 -0.003378364 0.001552523 2 1 0.000265951 -0.000199766 -0.000490883 3 6 0.015022493 -0.012601572 -0.027489842 4 1 -0.000837596 0.000260829 0.000167918 5 1 0.001078811 -0.000934489 -0.001841394 6 6 -0.013930064 0.015403145 0.024620213 7 1 -0.000073089 0.000155824 0.000867953 8 1 -0.000546641 0.000170904 0.000182991 9 6 0.001911665 -0.003369609 0.001580606 10 1 -0.000265900 0.000246117 0.000469382 11 6 -0.015023791 0.012878879 0.027363347 12 1 0.000837500 0.000038927 -0.000306577 13 1 -0.001078585 0.000804412 0.001901690 14 6 0.013936730 -0.008881898 -0.027649895 15 1 0.000072541 -0.000562560 -0.000679403 16 1 0.000546971 -0.000030779 -0.000248631 ------------------------------------------------------------------- Cartesian Forces: Max 0.027649895 RMS 0.009580843 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= -0.0033209103 Current lowest Hessian eigenvalue = 0.0004357871 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006451416 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57123 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092214 -0.631339 -1.290737 2 1 0 -0.762181 -0.887185 -1.892107 3 6 0 0.558277 -1.508872 -0.408227 4 1 0 1.447265 -1.322466 0.158835 5 1 0 0.164243 -2.505663 -0.337243 6 6 0 0.444149 0.794966 -1.197565 7 1 0 0.152290 1.378178 -2.060072 8 1 0 1.487743 0.966224 -0.972109 9 6 0 -0.092255 0.578436 1.315298 10 1 0 0.762164 0.871571 1.899364 11 6 0 -0.559859 -0.661478 1.415600 12 1 0 -1.448936 -0.973184 0.906693 13 1 0 -0.167071 -1.359590 2.131317 14 6 0 -0.442527 1.428363 0.165596 15 1 0 -0.149460 2.463220 0.277046 16 1 0 -1.486042 1.367986 -0.111312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328948 2.081347 0.000000 4 H 2.101209 3.045896 1.070796 0.000000 5 H 2.104145 2.428031 1.074194 1.814441 0.000000 6 C 1.472035 2.183404 2.437981 2.707320 3.422376 7 H 2.152591 2.448742 3.350892 3.727464 4.248824 8 H 2.145048 3.056743 2.703325 2.553188 3.769443 9 C 2.879063 3.589470 2.783987 2.705727 3.508326 10 H 3.589473 4.448832 3.321604 2.883159 4.094586 11 C 2.783948 3.321566 2.301011 2.458641 2.645336 12 H 2.705679 2.883107 2.458634 3.011523 2.549160 13 H 3.508281 4.094540 2.645316 2.549147 2.741722 14 C 2.578610 3.114175 3.155667 3.337428 4.012179 15 H 3.477448 4.038051 4.092433 4.110343 5.016528 16 H 2.806998 2.963275 3.541710 3.989461 4.216591 6 7 8 9 10 6 C 0.000000 7 H 1.081312 0.000000 8 H 1.081318 1.771103 0.000000 9 C 2.578584 3.477429 2.806956 0.000000 10 H 3.114157 4.038036 2.963238 1.075682 0.000000 11 C 3.155613 4.092390 3.541644 1.328948 2.081349 12 H 3.337368 4.110295 3.989396 2.101206 3.045896 13 H 4.012127 5.016484 4.216523 2.104146 2.428037 14 C 1.745163 2.304328 2.287769 1.472033 2.183403 15 H 2.304326 2.594319 2.545941 2.152591 2.448739 16 H 2.287779 2.545958 3.121823 2.145052 3.056743 11 12 13 14 15 11 C 0.000000 12 H 1.070796 0.000000 13 H 1.074194 1.814440 0.000000 14 C 2.437973 2.707307 3.422370 0.000000 15 H 3.350891 3.727460 4.248824 1.081312 0.000000 16 H 2.703331 2.553191 3.769448 1.081318 1.771104 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): 4.5718697 3.9979466 2.4507163 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5763227426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000015 -0.000007 Rot= 1.000000 0.000000 0.000138 -0.000064 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.646986566 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= 5.34D-02 6.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 6.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 7.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-12 2.99D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 1.95D-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 -0.002006589 -0.002035540 0.001060223 2 1 0.000318997 -0.000092796 -0.000612146 3 6 0.014735246 -0.012575699 -0.026468704 4 1 -0.000645751 0.000009938 -0.000074445 5 1 0.001407780 -0.001134239 -0.002363587 6 6 -0.012833998 0.013192629 0.022397508 7 1 -0.000175332 0.000261488 0.000976906 8 1 -0.000622818 0.000224664 0.000446038 9 6 0.002003193 -0.002126820 0.000872621 10 1 -0.000318748 0.000407893 0.000465896 11 6 -0.014736790 0.012115395 0.026684391 12 1 0.000645583 0.000062378 0.000041223 13 1 -0.001407621 0.001074684 0.002391187 14 6 0.012838911 -0.008609351 -0.024527384 15 1 0.000174920 -0.000577696 -0.000830332 16 1 0.000623019 -0.000196928 -0.000459396 ------------------------------------------------------------------- Cartesian Forces: Max 0.026684391 RMS 0.008984170 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 = 0.005513379 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88539 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090723 -0.632570 -1.290053 2 1 0 -0.759092 -0.887615 -1.898231 3 6 0 0.569320 -1.518453 -0.428389 4 1 0 1.443477 -1.323089 0.158029 5 1 0 0.178297 -2.516675 -0.361001 6 6 0 0.434812 0.804210 -1.181310 7 1 0 0.150396 1.381079 -2.051362 8 1 0 1.482663 0.968309 -0.967276 9 6 0 -0.090766 0.577117 1.315798 10 1 0 0.759078 0.875974 1.903644 11 6 0 -0.570903 -0.652250 1.435928 12 1 0 -1.445149 -0.972976 0.907694 13 1 0 -0.181124 -1.348537 2.155056 14 6 0 -0.433187 1.421902 0.148048 15 1 0 -0.147570 2.458436 0.269207 16 1 0 -1.480961 1.365630 -0.116024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325258 2.079199 0.000000 4 H 2.098500 3.044528 1.070609 0.000000 5 H 2.102536 2.428088 1.074192 1.815137 0.000000 6 C 1.481404 2.191267 2.445352 2.708622 3.430304 7 H 2.153587 2.448998 3.349153 3.723707 4.248598 8 H 2.145808 3.055584 2.703438 2.553106 3.770153 9 C 2.878671 3.594730 2.805231 2.702798 3.529250 10 H 3.594733 4.457503 3.347785 2.889887 4.120193 11 C 2.805193 3.347749 2.350764 2.478059 2.695614 12 H 2.702753 2.889840 2.478054 3.004786 2.574524 13 H 3.529205 4.120149 2.695594 2.574507 2.797190 14 C 2.561928 3.102795 3.159586 3.325198 4.018138 15 H 3.470215 4.033336 4.100758 4.104110 5.025444 16 H 2.800239 2.962173 3.552346 3.982041 4.229119 6 7 8 9 10 6 C 0.000000 7 H 1.081971 0.000000 8 H 1.082003 1.766509 0.000000 9 C 2.561905 3.470199 2.800203 0.000000 10 H 3.102780 4.033323 2.962142 1.075692 0.000000 11 C 3.159537 4.100719 3.552286 1.325257 2.079201 12 H 3.325144 4.104066 3.981982 2.098498 3.044528 13 H 4.018088 5.025401 4.229056 2.102537 2.428093 14 C 1.703573 2.275883 2.262780 1.481402 2.191267 15 H 2.275881 2.575757 2.531210 2.153587 2.448996 16 H 2.262789 2.531225 3.108948 2.145811 3.055584 11 12 13 14 15 11 C 0.000000 12 H 1.070608 0.000000 13 H 1.074192 1.815136 0.000000 14 C 2.445344 2.708610 3.430298 0.000000 15 H 3.349152 3.723704 4.248599 1.081970 0.000000 16 H 2.703442 2.553108 3.770156 1.082003 1.766511 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): 4.5685406 3.9790910 2.4423309 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4844381683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000029 -0.000014 Rot= 1.000000 0.000000 0.000159 -0.000074 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.652560980 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= 5.20D-02 5.64D-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= 1.93D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-10 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-12 3.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.001870778 -0.000990907 0.000564428 2 1 0.000357216 0.000014274 -0.000687852 3 6 0.013834593 -0.011893675 -0.024814600 4 1 -0.000436377 -0.000241822 -0.000302482 5 1 0.001640253 -0.001227020 -0.002768549 6 6 -0.010732403 0.010255545 0.018779455 7 1 -0.000209923 0.000302824 0.000959010 8 1 -0.000597436 0.000214946 0.000585043 9 6 0.001868979 -0.001073618 0.000394479 10 1 -0.000356800 0.000534908 0.000432946 11 6 -0.013836021 0.011291277 0.025096045 12 1 0.000436101 0.000074320 0.000380479 13 1 -0.001640065 0.001324373 0.002723369 14 6 0.010735538 -0.007738819 -0.019949796 15 1 0.000209611 -0.000537377 -0.000850297 16 1 0.000597512 -0.000309229 -0.000541678 ------------------------------------------------------------------- Cartesian Forces: Max 0.025096045 RMS 0.008013442 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 = 0.000006371 at pt 33 Maximum DWI gradient std dev = 0.005024471 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19951 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089249 -0.633165 -1.289774 2 1 0 -0.755362 -0.887115 -1.905650 3 6 0 0.580771 -1.528421 -0.449350 4 1 0 1.441110 -1.326257 0.154770 5 1 0 0.195770 -2.529599 -0.391044 6 6 0 0.426505 0.811863 -1.166654 7 1 0 0.148336 1.384300 -2.042291 8 1 0 1.477466 0.970206 -0.961095 9 6 0 -0.089293 0.576518 1.316074 10 1 0 0.755353 0.881967 1.908050 11 6 0 -0.582355 -0.642662 1.457067 12 1 0 -1.442786 -0.972536 0.912222 13 1 0 -0.198595 -1.333913 2.184309 14 6 0 -0.424879 1.415636 0.132746 15 1 0 -0.145512 2.453583 0.260893 16 1 0 -1.475764 1.362123 -0.121461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322645 2.077820 0.000000 4 H 2.096333 3.043463 1.070521 0.000000 5 H 2.101314 2.428258 1.074235 1.815713 0.000000 6 C 1.488962 2.197602 2.452602 2.710562 3.438048 7 H 2.154052 2.448401 3.347896 3.720949 4.248231 8 H 2.146153 3.054070 2.703531 2.553472 3.770455 9 C 2.878481 3.600747 2.827804 2.703944 3.555766 10 H 3.600750 4.467239 3.376060 2.901811 4.151837 11 C 2.827769 3.376027 2.402468 2.501537 2.753456 12 H 2.703903 2.901767 2.501533 3.002617 2.609178 13 H 3.555722 4.151794 2.753435 2.609161 2.866641 14 C 2.546660 3.093048 3.165065 3.316682 4.027957 15 H 3.462325 4.028162 4.109536 4.100710 5.037221 16 H 2.792024 2.959963 3.562596 3.976411 4.244078 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082518 1.762681 0.000000 9 C 2.546640 3.462311 2.791992 0.000000 10 H 3.093035 4.028152 2.959937 1.075714 0.000000 11 C 3.165021 4.109500 3.562542 1.322645 2.077822 12 H 3.316633 4.100670 3.976359 2.096332 3.043463 13 H 4.027911 5.037181 4.244020 2.101315 2.428263 14 C 1.666685 2.249521 2.239154 1.488960 2.197602 15 H 2.249520 2.556242 2.515495 2.154053 2.448400 16 H 2.239161 2.515508 3.095181 2.146156 3.054071 11 12 13 14 15 11 C 0.000000 12 H 1.070520 0.000000 13 H 1.074235 1.815713 0.000000 14 C 2.452594 2.710550 3.438042 0.000000 15 H 3.347895 3.720946 4.248232 1.082498 0.000000 16 H 2.703534 2.553473 3.770458 1.082518 1.762682 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): 4.5668893 3.9522048 2.4315800 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3428485148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000045 -0.000021 Rot= 1.000000 0.000000 0.000174 -0.000081 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.657537168 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= 5.09D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.001532332 -0.000367525 0.000005733 2 1 0.000374698 0.000100930 -0.000715657 3 6 0.012544825 -0.010813762 -0.022861736 4 1 -0.000238174 -0.000457724 -0.000494040 5 1 0.001750868 -0.001200523 -0.003009617 6 6 -0.008014872 0.007093255 0.014398865 7 1 -0.000170321 0.000273668 0.000823649 8 1 -0.000487601 0.000147185 0.000598337 9 6 0.001531669 -0.000244076 0.000278553 10 1 -0.000374169 0.000612126 0.000384687 11 6 -0.012545874 0.010495354 0.023011171 12 1 0.000237794 0.000081516 0.000668842 13 1 -0.001750577 0.001525749 0.002858722 14 6 0.008016428 -0.006430522 -0.014708325 15 1 0.000170080 -0.000452747 -0.000740650 16 1 0.000487558 -0.000362904 -0.000498535 ------------------------------------------------------------------- Cartesian Forces: Max 0.023011171 RMS 0.006884623 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004926069 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51353 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087961 -0.633386 -1.290097 2 1 0 -0.751046 -0.885733 -1.914282 3 6 0 0.592576 -1.538695 -0.471372 4 1 0 1.440334 -1.332157 0.148831 5 1 0 0.216256 -2.543964 -0.427351 6 6 0 0.419801 0.817570 -1.154297 7 1 0 0.146820 1.387256 -2.033848 8 1 0 1.472907 0.971327 -0.954409 9 6 0 -0.088005 0.576620 1.316452 10 1 0 0.751044 0.889456 1.912564 11 6 0 -0.594161 -0.632460 1.479124 12 1 0 -1.442014 -0.971810 0.920564 13 1 0 -0.219078 -1.315431 2.218708 14 6 0 -0.418173 1.409872 0.120414 15 1 0 -0.143998 2.449039 0.253185 16 1 0 -1.471206 1.357731 -0.126633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320807 2.076938 0.000000 4 H 2.094686 3.042677 1.070516 0.000000 5 H 2.100262 2.428244 1.074300 1.816268 0.000000 6 C 1.494601 2.202203 2.459313 2.713109 3.445257 7 H 2.153978 2.446822 3.346822 3.719203 4.247369 8 H 2.146128 3.052212 2.703427 2.554259 3.770177 9 C 2.879092 3.607734 2.852028 2.709720 3.587683 10 H 3.607736 4.477982 3.406492 2.919151 4.189222 11 C 2.851995 3.406460 2.456429 2.529511 2.818736 12 H 2.709682 2.919109 2.529507 3.005554 2.652999 13 H 3.587641 4.189181 2.818716 2.652982 2.949650 14 C 2.533892 3.085546 3.172676 3.312639 4.041703 15 H 3.454977 4.023323 4.119411 4.101030 5.052029 16 H 2.783738 2.957609 3.573140 3.973468 4.261595 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082880 1.759742 0.000000 9 C 2.533875 3.454965 2.783711 0.000000 10 H 3.085535 4.023314 2.957587 1.075741 0.000000 11 C 3.172635 4.119378 3.573092 1.320807 2.076939 12 H 3.312595 4.100992 3.973420 2.094685 3.042677 13 H 4.041661 5.051992 4.261542 2.100262 2.428248 14 C 1.636432 2.227234 2.218952 1.494599 2.202204 15 H 2.227233 2.538204 2.501260 2.153979 2.446822 16 H 2.218958 2.501270 3.082584 2.146130 3.052212 11 12 13 14 15 11 C 0.000000 12 H 1.070515 0.000000 13 H 1.074300 1.816267 0.000000 14 C 2.459306 2.713098 3.445250 0.000000 15 H 3.346821 3.719200 4.247370 1.082899 0.000000 16 H 2.703429 2.554259 3.770179 1.082880 1.759743 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): 4.5674807 3.9151652 2.4178320 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1246033846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000060 -0.000028 Rot= 1.000000 0.000000 0.000181 -0.000084 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.661869047 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= 5.02D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.001044340 -0.000161384 -0.000658383 2 1 0.000367983 0.000155022 -0.000701969 3 6 0.011053424 -0.009574475 -0.020796771 4 1 -0.000067417 -0.000613600 -0.000640058 5 1 0.001735453 -0.001068899 -0.003061821 6 6 -0.005227270 0.004210763 0.010049991 7 1 -0.000077834 0.000196803 0.000620165 8 1 -0.000335559 0.000046919 0.000525354 9 6 0.001044369 0.000396826 0.000549283 10 1 -0.000367404 0.000636599 0.000334532 11 6 -0.011053999 0.009716453 0.020732326 12 1 0.000066970 0.000092632 0.000882002 13 1 -0.001735020 0.001650595 0.002791930 14 6 0.005227595 -0.004965809 -0.009701057 15 1 0.000077639 -0.000346818 -0.000550628 16 1 0.000335413 -0.000371628 -0.000374897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020796771 RMS 0.005808802 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025087 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82743 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087065 -0.633542 -1.291314 2 1 0 -0.746329 -0.883650 -1.923905 3 6 0 0.604537 -1.549127 -0.494424 4 1 0 1.441253 -1.340698 0.140085 5 1 0 0.238777 -2.558983 -0.468862 6 6 0 0.415079 0.821172 -1.144682 7 1 0 0.146509 1.389458 -2.026855 8 1 0 1.469561 0.971205 -0.947930 9 6 0 -0.087109 0.577447 1.317358 10 1 0 0.746334 0.898155 1.917183 11 6 0 -0.606122 -0.621574 1.501967 12 1 0 -1.442940 -0.970643 0.932735 13 1 0 -0.241594 -1.293394 2.256962 14 6 0 -0.413451 1.404846 0.111458 15 1 0 -0.143689 2.445119 0.246989 16 1 0 -1.467862 1.352697 -0.130721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319510 2.076322 0.000000 4 H 2.093513 3.042115 1.070579 0.000000 5 H 2.099230 2.427823 1.074356 1.816860 0.000000 6 C 1.498428 2.205103 2.465167 2.716127 3.451560 7 H 2.153389 2.444336 3.345656 3.718299 4.245708 8 H 2.145791 3.050112 2.702963 2.555283 3.769159 9 C 2.881319 3.615959 2.878063 2.720504 3.624082 10 H 3.615962 4.489636 3.438771 2.941675 4.231149 11 C 2.878033 3.438741 2.512296 2.561954 2.889909 12 H 2.720468 2.941636 2.561950 3.013935 2.704712 13 H 3.624043 4.231111 2.889890 2.704696 3.043450 14 C 2.524542 3.080703 3.182665 3.313422 4.058831 15 H 3.449315 4.019535 4.130804 4.105591 5.069492 16 H 2.776675 2.955904 3.584370 3.973747 4.281144 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757692 0.000000 9 C 2.524527 3.449305 2.776652 0.000000 10 H 3.080694 4.019528 2.955886 1.075766 0.000000 11 C 3.182628 4.130774 3.584327 1.319509 2.076324 12 H 3.313382 4.105557 3.973705 2.093512 3.042115 13 H 4.058793 5.069459 4.281097 2.099230 2.427826 14 C 1.614010 2.210470 2.203652 1.498427 2.205103 15 H 2.210469 2.523689 2.490548 2.153390 2.444337 16 H 2.203657 2.490556 3.072754 2.145792 3.050112 11 12 13 14 15 11 C 0.000000 12 H 1.070578 0.000000 13 H 1.074356 1.816860 0.000000 14 C 2.465160 2.716117 3.451554 0.000000 15 H 3.345656 3.718296 4.245710 1.083193 0.000000 16 H 2.702964 2.555283 3.769160 1.083122 1.757693 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): 4.5706163 3.8672581 2.4008001 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8101354331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000072 -0.000034 Rot= 1.000000 0.000000 0.000176 -0.000082 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.665611433 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= 4.96D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 2.83D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000495310 -0.000258220 -0.001388259 2 1 0.000339492 0.000175436 -0.000660608 3 6 0.009527365 -0.008359656 -0.018742010 4 1 0.000066595 -0.000699014 -0.000738014 5 1 0.001612289 -0.000876594 -0.002935185 6 6 -0.002921514 0.002013355 0.006515602 7 1 0.000028316 0.000112446 0.000420120 8 1 -0.000192188 -0.000050596 0.000425007 9 6 0.000495691 0.000892457 0.001093872 10 1 -0.000338920 0.000618167 0.000292252 11 6 -0.009527511 0.008929510 0.018478781 12 1 -0.000067063 0.000112474 0.001010359 13 1 -0.001611729 0.001677892 0.002563396 14 6 0.002921003 -0.003681623 -0.005742503 15 1 -0.000028478 -0.000248337 -0.000357114 16 1 0.000191962 -0.000357698 -0.000235694 ------------------------------------------------------------------- Cartesian Forces: Max 0.018742010 RMS 0.004929722 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249807 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14132 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086735 -0.633914 -1.293686 2 1 0 -0.741476 -0.881131 -1.934212 3 6 0 0.616365 -1.559544 -0.518212 4 1 0 1.443811 -1.351432 0.128640 5 1 0 0.261961 -2.573773 -0.513562 6 6 0 0.412269 0.822890 -1.137611 7 1 0 0.147715 1.390790 -2.021514 8 1 0 1.467568 0.969722 -0.941939 9 6 0 -0.086778 0.579018 1.319174 10 1 0 0.741489 0.907659 1.921909 11 6 0 -0.617951 -0.610116 1.525273 12 1 0 -1.445504 -0.968828 0.948321 13 1 0 -0.264771 -1.268773 2.297101 14 6 0 -0.410642 1.400549 0.105583 15 1 0 -0.144897 2.441899 0.242524 16 1 0 -1.465873 1.347159 -0.133456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318583 2.075821 0.000000 4 H 2.092725 3.041713 1.070698 0.000000 5 H 2.098178 2.426967 1.074376 1.817500 0.000000 6 C 1.500869 2.206669 2.470081 2.719402 3.456783 7 H 2.152412 2.441292 3.344252 3.717903 4.243198 8 H 2.145244 3.047972 2.702087 2.556258 3.767405 9 C 2.885888 3.625628 2.905829 2.736185 3.663417 10 H 3.625631 4.502068 3.472309 2.968595 4.275725 11 C 2.905801 3.472282 2.569198 2.598267 2.964294 12 H 2.736151 2.968558 2.598263 3.027607 2.761953 13 H 3.663380 4.275689 2.964276 2.761939 3.143293 14 C 2.518805 3.078356 3.194685 3.318573 4.078109 15 H 3.445899 4.017040 4.143644 4.114161 5.088631 16 H 2.771530 2.955122 3.596203 3.977103 4.301581 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756358 0.000000 9 C 2.518792 3.445890 2.771511 0.000000 10 H 3.078349 4.017035 2.955108 1.075789 0.000000 11 C 3.194653 4.143617 3.596165 1.318582 2.075822 12 H 3.318537 4.114129 3.977064 2.092724 3.041713 13 H 4.078074 5.088601 4.301539 2.098179 2.426971 14 C 1.598876 2.199182 2.193305 1.500868 2.206669 15 H 2.199181 2.513229 2.484009 2.152413 2.441293 16 H 2.193309 2.484016 3.066134 2.145245 3.047972 11 12 13 14 15 11 C 0.000000 12 H 1.070697 0.000000 13 H 1.074376 1.817500 0.000000 14 C 2.470075 2.719392 3.456778 0.000000 15 H 3.344252 3.717901 4.243200 1.083413 0.000000 16 H 2.702088 2.556257 3.767407 1.083283 1.756359 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): 4.5762569 3.8100145 2.3808328 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4020954469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000082 -0.000038 Rot= 1.000000 0.000000 0.000160 -0.000074 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.668864177 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= 4.93D-02 4.36D-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= 1.57D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012005 -0.000478531 -0.002066445 2 1 0.000298237 0.000172731 -0.000607360 3 6 0.008099425 -0.007264039 -0.016784045 4 1 0.000159632 -0.000720765 -0.000790513 5 1 0.001419865 -0.000681802 -0.002681752 6 6 -0.001360420 0.000610068 0.004159946 7 1 0.000114188 0.000052877 0.000276635 8 1 -0.000089875 -0.000119831 0.000343907 9 6 -0.000011468 0.001268866 0.001699479 10 1 -0.000297705 0.000575714 0.000259965 11 6 -0.008099248 0.008139662 0.016378719 12 1 -0.000160077 0.000138643 0.001060784 13 1 -0.001419233 0.001609867 0.002251137 14 6 0.001359398 -0.002786104 -0.003150925 15 1 -0.000114322 -0.000177082 -0.000219034 16 1 0.000089596 -0.000340276 -0.000130498 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784045 RMS 0.004260716 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697838 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45534 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087036 -0.634646 -1.297318 2 1 0 -0.736700 -0.878368 -1.944958 3 6 0 0.627839 -1.569833 -0.542432 4 1 0 1.447787 -1.363743 0.114802 5 1 0 0.284612 -2.587743 -0.559432 6 6 0 0.410941 0.823193 -1.132345 7 1 0 0.150359 1.391517 -2.017372 8 1 0 1.466681 0.967089 -0.936230 9 6 0 -0.087078 0.581318 1.322077 10 1 0 0.736723 0.917655 1.926733 11 6 0 -0.629424 -0.598245 1.548760 12 1 0 -1.449488 -0.966203 0.966655 13 1 0 -0.287414 -1.242729 2.337370 14 6 0 -0.409316 1.396719 0.101952 15 1 0 -0.147544 2.439207 0.239292 16 1 0 -1.464993 1.341096 -0.135131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075372 0.000000 4 H 2.092202 3.041412 1.070861 0.000000 5 H 2.097165 2.425845 1.074354 1.818171 0.000000 6 C 1.502473 2.207426 2.474189 2.722704 3.461022 7 H 2.151238 2.438134 3.342608 3.717653 4.240062 8 H 2.144611 3.046003 2.700871 2.556913 3.765116 9 C 2.893115 3.636786 2.935124 2.756191 3.704211 10 H 3.636789 4.515159 3.506598 2.998913 4.321254 11 C 2.935098 3.506571 2.626362 2.637618 3.039415 12 H 2.756159 2.998878 2.637613 3.045964 2.822311 13 H 3.704178 4.321221 3.039399 2.822300 3.244648 14 C 2.516102 3.077831 3.208014 3.327033 4.098159 15 H 3.444528 4.015515 4.157489 4.125895 5.108322 16 H 2.768218 2.954980 3.608233 3.982826 4.321681 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755480 0.000000 9 C 2.516091 3.444520 2.768202 0.000000 10 H 3.077826 4.015511 2.954969 1.075816 0.000000 11 C 3.207985 4.157465 3.608200 1.317913 2.075373 12 H 3.327001 4.125866 3.982792 2.092201 3.041412 13 H 4.098128 5.108295 4.321644 2.097166 2.425848 14 C 1.589102 2.191985 2.186726 1.502472 2.207427 15 H 2.191984 2.505780 2.480869 2.151239 2.438136 16 H 2.186730 2.480874 3.062083 2.144613 3.046003 11 12 13 14 15 11 C 0.000000 12 H 1.070861 0.000000 13 H 1.074354 1.818170 0.000000 14 C 2.474184 2.722695 3.461018 0.000000 15 H 3.342609 3.717651 4.240065 1.083590 0.000000 16 H 2.700872 2.556912 3.765117 1.083400 1.755481 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): 4.5841855 3.7462922 2.3587069 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9227581029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000091 -0.000042 Rot= 1.000000 0.000000 0.000138 -0.000064 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.671715427 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= 4.91D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.64D-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 0.000407660 -0.000674450 -0.002577945 2 1 0.000254469 0.000161674 -0.000551998 3 6 0.006837114 -0.006301573 -0.014969684 4 1 0.000214570 -0.000698467 -0.000805076 5 1 0.001202475 -0.000520821 -0.002371709 6 6 -0.000443727 -0.000176135 0.002820435 7 1 0.000169340 0.000024849 0.000198061 8 1 -0.000030129 -0.000156973 0.000297036 9 6 -0.000407048 0.001533588 0.002178975 10 1 -0.000253985 0.000526248 0.000232695 11 6 -0.006836708 0.007373732 0.014472978 12 1 -0.000214966 0.000164228 0.001053106 13 1 -0.001201832 0.001476741 0.001928164 14 6 0.000442396 -0.002269211 -0.001686221 15 1 -0.000169448 -0.000135086 -0.000146929 16 1 0.000029820 -0.000328343 -0.000071888 ------------------------------------------------------------------- Cartesian Forces: Max 0.014969684 RMS 0.003736743 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006135384 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76950 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087938 -0.635736 -1.302144 2 1 0 -0.732118 -0.875406 -1.955994 3 6 0 0.638854 -1.579950 -0.566906 4 1 0 1.452907 -1.377111 0.098931 5 1 0 0.306015 -2.600677 -0.605151 6 6 0 0.410645 0.822519 -1.128084 7 1 0 0.154231 1.392013 -2.013767 8 1 0 1.466564 0.963599 -0.930378 9 6 0 -0.087979 0.584301 1.326025 10 1 0 0.732150 0.928001 1.931592 11 6 0 -0.640438 -0.586071 1.572281 12 1 0 -1.454615 -0.962705 0.987109 13 1 0 -0.308807 -1.216133 2.376751 14 6 0 -0.409023 1.393028 0.099717 15 1 0 -0.151418 2.436777 0.236584 16 1 0 -1.464882 1.334372 -0.136244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317430 2.074973 0.000000 4 H 2.091839 3.041178 1.071058 0.000000 5 H 2.096270 2.424677 1.074304 1.818848 0.000000 6 C 1.503644 2.207780 2.477671 2.725848 3.464488 7 H 2.150016 2.435189 3.340783 3.717271 4.236604 8 H 2.143990 3.044344 2.699418 2.557067 3.762541 9 C 2.902879 3.649289 2.965713 2.779788 3.745498 10 H 3.649292 4.528763 3.541330 3.031778 4.366719 11 C 2.965690 3.541306 2.683376 2.679290 3.113780 12 H 2.779758 3.031745 2.679285 3.068269 2.884105 13 H 3.745469 4.366688 3.113767 2.884097 3.344654 14 C 2.515565 3.078333 3.221961 3.337732 4.117985 15 H 3.444607 4.014371 4.171837 4.139874 5.127739 16 H 2.766206 2.954920 3.620006 3.990105 4.340571 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754846 0.000000 9 C 2.515556 3.444600 2.766193 0.000000 10 H 3.078329 4.014368 2.954912 1.075850 0.000000 11 C 3.221936 4.171816 3.619977 1.317430 2.074974 12 H 3.337703 4.139848 3.990074 2.091838 3.041178 13 H 4.117958 5.127716 4.340539 2.096271 2.424680 14 C 1.582666 2.187251 2.182505 1.503643 2.207780 15 H 2.187251 2.499806 2.479903 2.150017 2.435190 16 H 2.182508 2.479907 3.059656 2.143991 3.044344 11 12 13 14 15 11 C 0.000000 12 H 1.071058 0.000000 13 H 1.074304 1.818848 0.000000 14 C 2.477667 2.725841 3.464484 0.000000 15 H 3.340784 3.717270 4.236607 1.083746 0.000000 16 H 2.699419 2.557067 3.762542 1.083492 1.754846 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): 4.5942324 3.6788336 2.3352336 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3994682238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000101 -0.000047 Rot= 1.000000 0.000000 0.000117 -0.000054 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.674226157 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= 4.90D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 8.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673295 -0.000782439 -0.002873132 2 1 0.000213852 0.000151920 -0.000496926 3 6 0.005750758 -0.005455470 -0.013313110 4 1 0.000240263 -0.000652732 -0.000791667 5 1 0.000992899 -0.000398919 -0.002059971 6 6 0.000070054 -0.000588646 0.002125566 7 1 0.000201612 0.000017533 0.000163977 8 1 0.000001417 -0.000172150 0.000277258 9 6 -0.000672637 0.001689708 0.002451800 10 1 -0.000213412 0.000477846 0.000204616 11 6 -0.005750188 0.006653401 0.012757881 12 1 -0.000240605 0.000183544 0.001009492 13 1 -0.000992286 0.001317093 0.001633933 14 6 -0.000071581 -0.002003992 -0.000922831 15 1 -0.000201698 -0.000113729 -0.000119353 16 1 -0.000001743 -0.000322968 -0.000047533 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313110 RMS 0.003299396 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006333803 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08373 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089356 -0.637096 -1.307991 2 1 0 -0.727796 -0.872174 -1.967191 3 6 0 0.649376 -1.589879 -0.591545 4 1 0 1.458930 -1.391195 0.081345 5 1 0 0.325848 -2.612571 -0.650084 6 6 0 0.411094 0.821157 -1.124251 7 1 0 0.159212 1.392543 -2.010192 8 1 0 1.466978 0.959452 -0.923972 9 6 0 -0.089395 0.587890 1.330837 10 1 0 0.727838 0.938645 1.936349 11 6 0 -0.650959 -0.573650 1.595764 12 1 0 -1.460645 -0.958358 1.009216 13 1 0 -0.328631 -1.189467 2.414831 14 6 0 -0.409475 1.389221 0.098281 15 1 0 -0.156400 2.434395 0.233869 16 1 0 -1.465304 1.326801 -0.137213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317085 2.074635 0.000000 4 H 2.091567 3.040995 1.071276 0.000000 5 H 2.095536 2.423617 1.074242 1.819511 0.000000 6 C 1.504586 2.207938 2.480655 2.728722 3.467361 7 H 2.148814 2.432607 3.338812 3.716583 4.233037 8 H 2.143428 3.043057 2.697790 2.556613 3.759860 9 C 2.914783 3.662831 2.997334 2.806300 3.786743 10 H 3.662835 4.542638 3.576288 3.066544 4.411617 11 C 2.997313 3.576265 2.740057 2.722770 3.186721 12 H 2.806272 3.066512 2.722764 3.093899 2.946397 13 H 3.786718 4.411590 3.186710 2.946392 3.441987 14 C 2.516425 3.079190 3.236057 3.349916 4.137039 15 H 3.445546 4.013048 4.186331 4.155441 5.146436 16 H 2.764884 2.954357 3.631159 3.998301 4.357742 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 2.516418 3.445541 2.764873 0.000000 10 H 3.079188 4.013047 2.954352 1.075892 0.000000 11 C 3.236035 4.186313 3.631134 1.317085 2.074635 12 H 3.349890 4.155418 3.998274 2.091566 3.040995 13 H 4.137016 5.146416 4.357714 2.095536 2.423619 14 C 1.578168 2.183822 2.179629 1.504585 2.207938 15 H 2.183821 2.494169 2.480204 2.148815 2.432608 16 H 2.179631 2.480207 3.058139 2.143428 3.043057 11 12 13 14 15 11 C 0.000000 12 H 1.071276 0.000000 13 H 1.074242 1.819511 0.000000 14 C 2.480651 2.728715 3.467358 0.000000 15 H 3.338813 3.716583 4.233040 1.083891 0.000000 16 H 2.697792 2.556613 3.759861 1.083572 1.754336 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): 4.6063162 3.6096834 2.3110680 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8550505181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000109 -0.000050 Rot= 1.000000 0.000000 0.000098 -0.000046 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.676439809 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= 4.89D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 8.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 3.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000824876 -0.000802091 -0.002964521 2 1 0.000177325 0.000146337 -0.000441263 3 6 0.004825540 -0.004710577 -0.011812314 4 1 0.000246842 -0.000598093 -0.000760110 5 1 0.000806934 -0.000307695 -0.001774868 6 6 0.000375196 -0.000796855 0.001769297 7 1 0.000222369 0.000018634 0.000151822 8 1 0.000018101 -0.000176303 0.000272856 9 6 -0.000824185 0.001747063 0.002525695 10 1 -0.000176921 0.000431689 0.000172967 11 6 -0.004824853 0.005986903 0.011220567 12 1 -0.000247134 0.000194727 0.000947376 13 1 -0.000806366 0.001158004 0.001380311 14 6 -0.000376846 -0.001865793 -0.000533942 15 1 -0.000222441 -0.000103702 -0.000112355 16 1 -0.000018437 -0.000322247 -0.000041518 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812314 RMS 0.002917993 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 = 0.006342789 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39800 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091192 -0.638611 -1.314638 2 1 0 -0.723803 -0.868555 -1.978379 3 6 0 0.659406 -1.599613 -0.616299 4 1 0 1.465688 -1.405809 0.062282 5 1 0 0.344005 -2.623497 -0.694017 6 6 0 0.412160 0.819282 -1.120497 7 1 0 0.165330 1.393235 -2.006371 8 1 0 1.467812 0.954731 -0.916688 9 6 0 -0.091230 0.591990 1.336283 10 1 0 0.723855 0.949530 1.940804 11 6 0 -0.660987 -0.561014 1.619173 12 1 0 -1.467410 -0.953225 1.032680 13 1 0 -0.346778 -1.162942 2.451526 14 6 0 -0.410545 1.385144 0.097289 15 1 0 -0.162520 2.431929 0.230871 16 1 0 -1.466147 1.318189 -0.138310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074361 0.000000 4 H 2.091349 3.040857 1.071505 0.000000 5 H 2.094960 2.422730 1.074177 1.820144 0.000000 6 C 1.505378 2.207978 2.483224 2.731285 3.469764 7 H 2.147647 2.430439 3.336697 3.715495 4.229460 8 H 2.142938 3.042160 2.696002 2.555491 3.757158 9 C 2.928317 3.677000 3.029712 2.835185 3.827650 10 H 3.677004 4.556440 3.611240 3.102706 4.455681 11 C 3.029693 3.611219 2.796329 2.767731 3.258019 12 H 2.835159 3.102676 2.767724 3.122430 3.008740 13 H 3.827628 4.455656 3.258011 3.008738 3.536219 14 C 2.518107 3.079884 3.250042 3.363167 4.155083 15 H 3.446909 4.011112 4.200784 4.172255 5.164234 16 H 2.763715 2.952757 3.641430 4.007001 4.372911 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753897 0.000000 9 C 2.518101 3.446905 2.763706 0.000000 10 H 3.079884 4.011112 2.952754 1.075938 0.000000 11 C 3.250023 4.200769 3.641408 1.316840 2.074362 12 H 3.363144 4.172235 4.006977 2.091349 3.040857 13 H 4.155063 5.164218 4.372887 2.094960 2.422732 14 C 1.574816 2.181074 2.177528 1.505378 2.207979 15 H 2.181074 2.488298 2.481328 2.147648 2.430440 16 H 2.177530 2.481331 3.057137 2.142939 3.042159 11 12 13 14 15 11 C 0.000000 12 H 1.071505 0.000000 13 H 1.074177 1.820144 0.000000 14 C 2.483220 2.731280 3.469761 0.000000 15 H 3.336699 3.715495 4.229463 1.084029 0.000000 16 H 2.696003 2.555492 3.757160 1.083644 1.753897 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): 4.6203681 3.5402344 2.2866866 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3055429372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000112 -0.000052 Rot= 1.000000 0.000000 0.000082 -0.000038 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.678391213 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= 4.89D-02 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 7.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890726 -0.000757753 -0.002895141 2 1 0.000144020 0.000144199 -0.000384241 3 6 0.004041201 -0.004057273 -0.010459701 4 1 0.000242424 -0.000542631 -0.000718569 5 1 0.000648289 -0.000238178 -0.001525071 6 6 0.000578547 -0.000889859 0.001573592 7 1 0.000238658 0.000021159 0.000147804 8 1 0.000027311 -0.000175783 0.000275325 9 6 -0.000890018 0.001722831 0.002447004 10 1 -0.000143647 0.000386719 0.000137810 11 6 -0.004040435 0.005374623 0.009848795 12 1 -0.000242672 0.000198804 0.000878194 13 1 -0.000647770 0.001011896 0.001166042 14 6 -0.000580259 -0.001776006 -0.000336638 15 1 -0.000238721 -0.000098977 -0.000111698 16 1 -0.000027653 -0.000323772 -0.000043506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010459701 RMS 0.002578800 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 = 0.006287325 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71228 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093355 -0.640169 -1.321855 2 1 0 -0.720234 -0.864430 -1.989336 3 6 0 0.668955 -1.609148 -0.641138 4 1 0 1.473088 -1.420869 0.041902 5 1 0 0.360458 -2.633538 -0.736924 6 6 0 0.413810 0.817010 -1.116627 7 1 0 0.172712 1.394131 -2.002185 8 1 0 1.469026 0.949452 -0.908277 9 6 0 -0.093390 0.596498 1.342130 10 1 0 0.720297 0.960565 1.944724 11 6 0 -0.670534 -0.548187 1.642485 12 1 0 -1.474817 -0.947373 1.057335 13 1 0 -0.363220 -1.136632 2.486885 14 6 0 -0.412199 1.380722 0.096524 15 1 0 -0.169903 2.429318 0.227481 16 1 0 -1.467371 1.308357 -0.139709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074148 0.000000 4 H 2.091169 3.040759 1.071738 0.000000 5 H 2.094519 2.422019 1.074113 1.820736 0.000000 6 C 1.506048 2.207922 2.485444 2.733562 3.471787 7 H 2.146514 2.428706 3.334425 3.713959 4.225902 8 H 2.142525 3.041663 2.694051 2.553679 3.754478 9 C 2.942965 3.691329 3.062581 2.866046 3.868020 10 H 3.691334 4.569745 3.645922 3.139850 4.498700 11 C 3.062564 3.645902 2.852157 2.813993 3.327645 12 H 2.866023 3.139821 2.813986 3.153641 3.070953 13 H 3.868002 4.498678 3.327639 3.070955 3.627310 14 C 2.520196 3.080001 3.263796 3.377308 4.172041 15 H 3.448405 4.008231 4.215138 4.190203 5.181107 16 H 2.762262 2.949633 3.650638 4.015963 4.385905 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753512 0.000000 9 C 2.520191 3.448402 2.762255 0.000000 10 H 3.080002 4.008231 2.949633 1.075988 0.000000 11 C 3.263780 4.215125 3.650619 1.316667 2.074148 12 H 3.377287 4.190185 4.015941 2.091169 3.040759 13 H 4.172024 5.181093 4.385885 2.094519 2.422021 14 C 1.572195 2.178734 2.175919 1.506048 2.207922 15 H 2.178734 2.482017 2.483150 2.146515 2.428706 16 H 2.175921 2.483152 3.056458 2.142525 3.041663 11 12 13 14 15 11 C 0.000000 12 H 1.071738 0.000000 13 H 1.074113 1.820736 0.000000 14 C 2.485442 2.733558 3.471785 0.000000 15 H 3.334427 3.713960 4.225905 1.084163 0.000000 16 H 2.694053 2.553681 3.754479 1.083712 1.753512 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): 4.6362794 3.4714281 2.2624253 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7614331411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000110 -0.000051 Rot= 1.000000 0.000000 0.000068 -0.000031 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.680110361 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= 4.89D-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= 1.43D-03 7.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.32D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898589 -0.000675572 -0.002713701 2 1 0.000113321 0.000143871 -0.000326257 3 6 0.003378438 -0.003487074 -0.009245932 4 1 0.000232319 -0.000490012 -0.000672928 5 1 0.000515145 -0.000184166 -0.001309748 6 6 0.000726762 -0.000911973 0.001451689 7 1 0.000252771 0.000022483 0.000145968 8 1 0.000032038 -0.000173117 0.000279621 9 6 -0.000897880 0.001637367 0.002267114 10 1 -0.000112977 0.000342184 0.000100647 11 6 -0.003377625 0.004814882 0.008630066 12 1 -0.000232531 0.000197908 0.000808541 13 1 -0.000514673 0.000882137 0.000985857 14 6 -0.000728484 -0.001696908 -0.000241094 15 1 -0.000252830 -0.000096697 -0.000111532 16 1 -0.000032385 -0.000325315 -0.000048311 ------------------------------------------------------------------- Cartesian Forces: Max 0.009245932 RMS 0.002275386 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 = 0.006256567 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02657 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095767 -0.641676 -1.329423 2 1 0 -0.717201 -0.859697 -1.999807 3 6 0 0.678042 -1.618488 -0.666037 4 1 0 1.481096 -1.436346 0.020293 5 1 0 0.375204 -2.642769 -0.778839 6 6 0 0.416051 0.814429 -1.112524 7 1 0 0.181512 1.395233 -1.997594 8 1 0 1.470611 0.943610 -0.898549 9 6 0 -0.095800 0.601308 1.348165 10 1 0 0.717275 0.971622 1.947866 11 6 0 -0.679618 -0.535187 1.665687 12 1 0 -1.482832 -0.940851 1.083101 13 1 0 -0.377955 -1.110558 2.520985 14 6 0 -0.414445 1.375924 0.095846 15 1 0 -0.178704 2.426533 0.223671 16 1 0 -1.468968 1.297157 -0.141528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073984 0.000000 4 H 2.091022 3.040697 1.071970 0.000000 5 H 2.094183 2.421458 1.074052 1.821281 0.000000 6 C 1.506609 2.207766 2.487383 2.735614 3.473505 7 H 2.145414 2.427426 3.331981 3.711958 4.222362 8 H 2.142191 3.041579 2.691946 2.551190 3.751848 9 C 2.958241 3.705346 3.095696 2.898600 3.907689 10 H 3.705352 4.582092 3.680040 3.177620 4.540458 11 C 3.095682 3.680022 2.907527 2.861484 3.395623 12 H 2.898578 3.177593 2.861477 3.187466 3.132993 13 H 3.907673 4.540438 3.395619 3.132997 3.715341 14 C 2.522384 3.079192 3.277270 3.392293 4.187901 15 H 3.449832 4.004140 4.229395 4.209291 5.197082 16 H 2.760175 2.944550 3.658653 4.025059 4.396607 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753180 0.000000 9 C 2.522380 3.449829 2.760170 0.000000 10 H 3.079193 4.004141 2.944551 1.076041 0.000000 11 C 3.277256 4.229384 3.658638 1.316543 2.073984 12 H 3.392275 4.209276 4.025040 2.091021 3.040697 13 H 4.187888 5.197071 4.396591 2.094183 2.421459 14 C 1.570082 2.176701 2.174662 1.506608 2.207766 15 H 2.176701 2.475349 2.485694 2.145415 2.427426 16 H 2.174663 2.485696 3.056010 2.142191 3.041579 11 12 13 14 15 11 C 0.000000 12 H 1.071970 0.000000 13 H 1.074052 1.821281 0.000000 14 C 2.487381 2.735611 3.473503 0.000000 15 H 3.331983 3.711959 4.222365 1.084293 0.000000 16 H 2.691948 2.551193 3.751850 1.083775 1.753180 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): 4.6539038 3.4039199 2.2385264 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2296167377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000101 -0.000047 Rot= 1.000000 0.000000 0.000054 -0.000025 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.681623873 A.U. after 10 cycles NFock= 10 Conv=0.65D-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= 4.89D-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= 1.42D-03 7.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 2.32D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000870499 -0.000576093 -0.002463251 2 1 0.000085405 0.000143845 -0.000268653 3 6 0.002820345 -0.002990590 -0.008160847 4 1 0.000219428 -0.000441413 -0.000626883 5 1 0.000404312 -0.000141665 -0.001125040 6 6 0.000836859 -0.000888554 0.001363754 7 1 0.000264358 0.000021972 0.000144498 8 1 0.000033183 -0.000169048 0.000282694 9 6 -0.000869805 0.001510313 0.002029490 10 1 -0.000085088 0.000298138 0.000063498 11 6 -0.002819508 0.004305965 0.007550658 12 1 -0.000219609 0.000194105 0.000741700 13 1 -0.000403883 0.000768355 0.000834216 14 6 -0.000838549 -0.001614420 -0.000202238 15 1 -0.000264416 -0.000095885 -0.000110199 16 1 -0.000033530 -0.000325026 -0.000053397 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160847 RMS 0.002004096 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 = 0.006312901 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34086 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098366 -0.643055 -1.337145 2 1 0 -0.714815 -0.854281 -2.009532 3 6 0 0.686689 -1.627630 -0.690973 4 1 0 1.489711 -1.452227 -0.002498 5 1 0 0.388249 -2.651250 -0.819808 6 6 0 0.418898 0.811613 -1.108117 7 1 0 0.191856 1.396526 -1.992590 8 1 0 1.472559 0.937203 -0.887376 9 6 0 -0.098396 0.606318 1.354201 10 1 0 0.714900 0.982548 1.950006 11 6 0 -0.688263 -0.522033 1.688762 12 1 0 -1.491453 -0.933685 1.109937 13 1 0 -0.390988 -1.084724 2.553902 14 6 0 -0.417298 1.370743 0.095150 15 1 0 -0.189050 2.423557 0.219447 16 1 0 -1.470930 1.284489 -0.143848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316453 2.073856 0.000000 4 H 2.090904 3.040667 1.072198 0.000000 5 H 2.093923 2.421009 1.073993 1.821777 0.000000 6 C 1.507068 2.207500 2.489102 2.737518 3.474979 7 H 2.144351 2.426618 3.329353 3.709486 4.218824 8 H 2.141941 3.041916 2.689709 2.548073 3.749304 9 C 2.973717 3.718604 3.128837 2.932630 3.946503 10 H 3.718610 4.593034 3.713300 3.215700 4.580726 11 C 3.128825 3.713283 2.962428 2.910187 3.461989 12 H 2.932610 3.215674 2.910179 3.223932 3.194875 13 H 3.946490 4.580709 3.461986 3.194881 3.800412 14 C 2.524433 3.077163 3.290444 3.408134 4.202675 15 H 3.451043 3.998625 4.243572 4.229563 5.212196 16 H 2.757186 2.937146 3.665393 4.034227 4.404941 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 2.524430 3.451041 2.757182 0.000000 10 H 3.077166 3.998627 2.937148 1.076096 0.000000 11 C 3.290433 4.243563 3.665379 1.316453 2.073856 12 H 3.408118 4.229550 4.034210 2.090904 3.040667 13 H 4.202664 5.212187 4.404928 2.093923 2.421010 14 C 1.568344 2.174947 2.173677 1.507068 2.207501 15 H 2.174946 2.468398 2.489026 2.144352 2.426617 16 H 2.173678 2.489027 3.055743 2.141942 3.041915 11 12 13 14 15 11 C 0.000000 12 H 1.072198 0.000000 13 H 1.073993 1.821777 0.000000 14 C 2.489101 2.737515 3.474978 0.000000 15 H 3.329355 3.709488 4.218826 1.084419 0.000000 16 H 2.689711 2.548077 3.749306 1.083836 1.752905 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): 4.6730853 3.3381750 2.2151702 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7148562086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000086 -0.000040 Rot= 1.000000 0.000000 0.000040 -0.000019 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.682955656 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= 4.89D-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= 1.41D-03 6.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.68D-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 0.000822010 -0.000474103 -0.002178296 2 1 0.000061011 0.000142927 -0.000213205 3 6 0.002352596 -0.002558072 -0.007193791 4 1 0.000204989 -0.000396782 -0.000582399 5 1 0.000312939 -0.000107907 -0.000966770 6 6 0.000913752 -0.000836927 0.001290440 7 1 0.000272170 0.000019639 0.000143120 8 1 0.000030941 -0.000163765 0.000282535 9 6 -0.000821346 0.001358495 0.001767687 10 1 -0.000060722 0.000255166 0.000028420 11 6 -0.002351751 0.003846007 0.006596259 12 1 -0.000205144 0.000188931 0.000678899 13 1 -0.000312550 0.000669145 0.000706309 14 6 -0.000915378 -0.001524942 -0.000194352 15 1 -0.000272230 -0.000096324 -0.000107532 16 1 -0.000031285 -0.000321489 -0.000057323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007193791 RMS 0.001762246 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 = 0.006524341 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65515 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101104 -0.644251 -1.344848 2 1 0 -0.713162 -0.848149 -2.018276 3 6 0 0.694925 -1.636571 -0.715922 4 1 0 1.498945 -1.468487 -0.026442 5 1 0 0.399623 -2.659027 -0.859873 6 6 0 0.422350 0.808622 -1.103364 7 1 0 0.203805 1.397984 -1.987174 8 1 0 1.474847 0.930241 -0.874703 9 6 0 -0.101131 0.611432 1.360084 10 1 0 0.713260 0.993186 1.950966 11 6 0 -0.696496 -0.508739 1.711690 12 1 0 -1.500693 -0.925882 1.137808 13 1 0 -0.402350 -1.059129 2.585699 14 6 0 -0.420756 1.365186 0.094364 15 1 0 -0.201000 2.420375 0.214831 16 1 0 -1.473232 1.270318 -0.146712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073751 0.000000 4 H 2.090818 3.040664 1.072419 0.000000 5 H 2.093714 2.420634 1.073938 1.822224 0.000000 6 C 1.507433 2.207113 2.490658 2.739351 3.476262 7 H 2.143327 2.426295 3.326530 3.706550 4.215269 8 H 2.141781 3.042665 2.687380 2.544410 3.746888 9 C 2.989029 3.730722 3.161807 2.967956 3.984328 10 H 3.730727 4.602183 3.745430 3.253810 4.619291 11 C 3.161796 3.745414 3.016845 2.960098 3.526777 12 H 2.967937 3.253785 2.960090 3.263086 3.256643 13 H 3.984317 4.619275 3.526776 3.256651 3.882628 14 C 2.526164 3.073695 3.303309 3.424842 4.216383 15 H 3.451926 3.991532 4.257674 4.251032 5.226477 16 H 2.753114 2.927176 3.670818 4.043433 4.410889 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 2.526162 3.451925 2.753111 0.000000 10 H 3.073699 3.991535 2.927180 1.076155 0.000000 11 C 3.303299 4.257667 3.670807 1.316385 2.073751 12 H 3.424829 4.251021 4.043418 2.090818 3.040664 13 H 4.216374 5.226470 4.410878 2.093714 2.420634 14 C 1.566889 2.173465 2.172919 1.507433 2.207113 15 H 2.173465 2.461296 2.493200 2.143328 2.426294 16 H 2.172919 2.493201 3.055617 2.141782 3.042664 11 12 13 14 15 11 C 0.000000 12 H 1.072419 0.000000 13 H 1.073938 1.822224 0.000000 14 C 2.490657 2.739349 3.476261 0.000000 15 H 3.326532 3.706552 4.215271 1.084541 0.000000 16 H 2.687382 2.544413 3.746890 1.083893 1.752690 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): 4.6936838 3.2745120 2.1924896 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2205087919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000067 -0.000031 Rot= 1.000000 0.000000 0.000026 -0.000012 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.684127153 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= 4.89D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 6.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-12 2.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000763296 -0.000379992 -0.001885133 2 1 0.000041006 0.000140222 -0.000161697 3 6 0.001963173 -0.002180452 -0.006333858 4 1 0.000189327 -0.000355552 -0.000540245 5 1 0.000238832 -0.000080790 -0.000831172 6 6 0.000958098 -0.000769857 0.001221030 7 1 0.000274923 0.000015691 0.000141870 8 1 0.000025474 -0.000157329 0.000277776 9 6 -0.000762676 0.001195303 0.001506608 10 1 -0.000040745 0.000214054 -0.000002753 11 6 -0.001962333 0.003432518 0.005752909 12 1 -0.000189458 0.000183337 0.000620201 13 1 -0.000238480 0.000582986 0.000598103 14 6 -0.000959638 -0.001428529 -0.000200769 15 1 -0.000274988 -0.000097910 -0.000103711 16 1 -0.000025811 -0.000313701 -0.000059159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006333858 RMS 0.001547368 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985616 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96944 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103941 -0.645231 -1.352394 2 1 0 -0.712290 -0.841318 -2.025863 3 6 0 0.702787 -1.645297 -0.740859 4 1 0 1.508803 -1.485077 -0.051508 5 1 0 0.409406 -2.666143 -0.899078 6 6 0 0.426379 0.805504 -1.098249 7 1 0 0.217324 1.399567 -1.981350 8 1 0 1.477428 0.922749 -0.860564 9 6 0 -0.103965 0.616566 1.365702 10 1 0 0.712401 1.003391 1.950645 11 6 0 -0.704355 -0.495316 1.734448 12 1 0 -1.510558 -0.917435 1.166655 13 1 0 -0.412120 -1.033767 2.616435 14 6 0 -0.424791 1.359271 0.093442 15 1 0 -0.214521 2.416965 0.209855 16 1 0 -1.475830 1.254685 -0.150119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 H 2.090761 3.040684 1.072631 0.000000 5 H 2.093535 2.420296 1.073887 1.822626 0.000000 6 C 1.507709 2.206594 2.492098 2.741180 3.477397 7 H 2.142344 2.426464 3.323505 3.703158 4.211675 8 H 2.141710 3.043800 2.685006 2.540312 3.744636 9 C 3.003898 3.741417 3.194444 3.004398 4.021064 10 H 3.741422 4.609263 3.776219 3.291709 4.655986 11 C 3.194434 3.776204 3.070774 3.011202 3.590044 12 H 3.004381 3.291686 3.011194 3.304948 3.318357 13 H 4.021055 4.655972 3.590043 3.318365 3.962119 14 C 2.527454 3.068664 3.315858 3.442399 4.229059 15 H 3.452402 3.982790 4.271683 4.273650 5.239943 16 H 2.747876 2.914556 3.674948 4.052660 4.414515 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 2.527453 3.452401 2.747874 0.000000 10 H 3.068668 3.982793 2.914560 1.076218 0.000000 11 C 3.315851 4.271677 3.674938 1.316329 2.073659 12 H 3.442387 4.273640 4.052647 2.090761 3.040684 13 H 4.229052 5.239937 4.414506 2.093535 2.420296 14 C 1.565655 2.172256 2.172352 1.507709 2.206594 15 H 2.172256 2.454173 2.498232 2.142345 2.426463 16 H 2.172352 2.498233 3.055592 2.141711 3.043799 11 12 13 14 15 11 C 0.000000 12 H 1.072631 0.000000 13 H 1.073887 1.822626 0.000000 14 C 2.492097 2.741179 3.477396 0.000000 15 H 3.323507 3.703160 4.211677 1.084657 0.000000 16 H 2.685008 2.540315 3.744638 1.083948 1.752535 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): 4.7155931 3.2131145 2.1705697 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7487100374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000045 -0.000021 Rot= 1.000000 0.000000 0.000012 -0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.685157342 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= 4.90D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 6.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.22D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000700669 -0.000300701 -0.001602798 2 1 0.000026002 0.000135114 -0.000115634 3 6 0.001641833 -0.001849864 -0.005570049 4 1 0.000172465 -0.000317036 -0.000500427 5 1 0.000180211 -0.000058683 -0.000714937 6 6 0.000969664 -0.000696696 0.001148869 7 1 0.000271627 0.000010439 0.000140623 8 1 0.000017216 -0.000149753 0.000267590 9 6 -0.000700107 0.001030803 0.001263841 10 1 -0.000025770 0.000175557 -0.000028577 11 6 -0.001641005 0.003062164 0.005007503 12 1 -0.000172573 0.000177773 0.000565086 13 1 -0.000179892 0.000508402 0.000506215 14 6 -0.000971102 -0.001326132 -0.000210051 15 1 -0.000271698 -0.000100349 -0.000098894 16 1 -0.000017540 -0.000301037 -0.000058362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570049 RMS 0.001356893 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 = 0.007808148 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28374 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106849 -0.645992 -1.359684 2 1 0 -0.712192 -0.833862 -2.032189 3 6 0 0.710331 -1.653793 -0.765768 4 1 0 1.519276 -1.501914 -0.077650 5 1 0 0.417744 -2.672636 -0.937480 6 6 0 0.430922 0.802287 -1.092784 7 1 0 0.232270 1.401226 -1.975128 8 1 0 1.480232 0.914772 -0.845090 9 6 0 -0.106870 0.621646 1.370988 10 1 0 0.712315 1.013035 1.949033 11 6 0 -0.711896 -0.481766 1.757012 12 1 0 -1.521037 -0.908324 1.196384 13 1 0 -0.420445 -1.008617 2.646179 14 6 0 -0.429341 1.353026 0.092369 15 1 0 -0.229468 2.413301 0.204563 16 1 0 -1.478652 1.237720 -0.154016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073567 0.000000 4 H 2.090733 3.040718 1.072831 0.000000 5 H 2.093370 2.419966 1.073840 1.822984 0.000000 6 C 1.507903 2.205941 2.493459 2.743056 3.478417 7 H 2.141403 2.427114 3.320277 3.699329 4.208025 8 H 2.141721 3.045266 2.682642 2.535914 3.742581 9 C 3.018137 3.750537 3.226634 3.041777 4.056665 10 H 3.750543 4.614150 3.805539 3.329204 4.690725 11 C 3.226625 3.805525 3.124228 3.063465 3.651888 12 H 3.041762 3.329183 3.063457 3.349480 3.380095 13 H 4.056658 4.690712 3.651888 3.380104 4.039075 14 C 2.528246 3.062063 3.328094 3.460736 4.240766 15 H 3.452428 3.972424 4.285560 4.297286 5.252610 16 H 2.741500 2.899388 3.677871 4.061896 4.415996 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 2.528245 3.452427 2.741499 0.000000 10 H 3.062066 3.972427 2.899392 1.076284 0.000000 11 C 3.328088 4.285555 3.677863 1.316279 2.073567 12 H 3.460726 4.297278 4.061885 2.090733 3.040718 13 H 4.240760 5.252605 4.415988 2.093370 2.419966 14 C 1.564594 2.171312 2.171949 1.507903 2.205941 15 H 2.171312 2.447152 2.504084 2.141403 2.427113 16 H 2.171949 2.504085 3.055630 2.141722 3.045265 11 12 13 14 15 11 C 0.000000 12 H 1.072831 0.000000 13 H 1.073840 1.822983 0.000000 14 C 2.493459 2.743055 3.478416 0.000000 15 H 3.320279 3.699331 4.208026 1.084768 0.000000 16 H 2.682644 2.535918 3.742582 1.084000 1.752436 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): 4.7387510 3.1540283 2.1494420 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3002819405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000022 -0.000010 Rot= 1.000000 0.000000 -0.000002 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.686062655 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= 4.90D-02 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 6.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.73D-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 0.000637806 -0.000240198 -0.001343843 2 1 0.000016102 0.000127262 -0.000076090 3 6 0.001379502 -0.001559657 -0.004891373 4 1 0.000154527 -0.000280610 -0.000462518 5 1 0.000135406 -0.000040369 -0.000615130 6 6 0.000948942 -0.000623974 0.001069783 7 1 0.000261744 0.000004297 0.000138967 8 1 0.000006989 -0.000141018 0.000251705 9 6 -0.000637313 0.000872026 0.001050515 10 1 -0.000015900 0.000140272 -0.000048100 11 6 -0.001378691 0.002730830 0.004347875 12 1 -0.000154613 0.000172316 0.000512801 13 1 -0.000135116 0.000443934 0.000427824 14 6 -0.000950268 -0.001218778 -0.000214515 15 1 -0.000261822 -0.000103058 -0.000093128 16 1 -0.000007296 -0.000283274 -0.000054772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004891373 RMS 0.001188041 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 = 0.009076436 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59804 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109805 -0.646560 -1.366664 2 1 0 -0.712812 -0.825914 -2.037237 3 6 0 0.717632 -1.662044 -0.790646 4 1 0 1.530343 -1.518884 -0.104809 5 1 0 0.424861 -2.678548 -0.975162 6 6 0 0.435881 0.798985 -1.087008 7 1 0 0.248389 1.402902 -1.968527 8 1 0 1.483168 0.906366 -0.828517 9 6 0 -0.109822 0.626613 1.375925 10 1 0 0.712949 1.022020 1.946221 11 6 0 -0.719194 -0.468082 1.779368 12 1 0 -1.532109 -0.898521 1.226870 13 1 0 -0.427548 -0.983644 2.675014 14 6 0 -0.434307 1.346488 0.091159 15 1 0 -0.245589 2.409361 0.199014 16 1 0 -1.481608 1.219639 -0.158296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073469 0.000000 4 H 2.090730 3.040761 1.073017 0.000000 5 H 2.093205 2.419620 1.073798 1.823301 0.000000 6 C 1.508024 2.205160 2.494770 2.745009 3.479349 7 H 2.140500 2.428219 3.316849 3.695089 4.204302 8 H 2.141801 3.046986 2.680338 2.531367 3.740739 9 C 3.031666 3.758073 3.258322 3.079913 4.091160 10 H 3.758078 4.616881 3.833361 3.366162 4.723524 11 C 3.258314 3.833349 3.177261 3.116845 3.712473 12 H 3.079900 3.366142 3.116837 3.396591 3.441972 13 H 4.091153 4.723512 3.712474 3.441981 4.113768 14 C 2.528546 3.054008 3.340031 3.479742 4.251602 15 H 3.452000 3.960570 4.299251 4.321729 5.264505 16 H 2.734126 2.881970 3.679758 4.071144 4.415626 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 2.528545 3.452000 2.734125 0.000000 10 H 3.054011 3.960573 2.881975 1.076352 0.000000 11 C 3.340025 4.299246 3.679751 1.316229 2.073469 12 H 3.479733 4.321722 4.071134 2.090730 3.040761 13 H 4.251598 5.264501 4.415620 2.093205 2.419620 14 C 1.563669 2.170613 2.171685 1.508024 2.205160 15 H 2.170613 2.440330 2.510659 2.140500 2.428217 16 H 2.171686 2.510659 3.055688 2.141801 3.046985 11 12 13 14 15 11 C 0.000000 12 H 1.073017 0.000000 13 H 1.073798 1.823301 0.000000 14 C 2.494770 2.745009 3.479349 0.000000 15 H 3.316851 3.695092 4.204303 1.084872 0.000000 16 H 2.680340 2.531370 3.740741 1.084047 1.752384 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): 4.7631437 3.0971624 2.1290791 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8746100912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000015 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.686856950 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= 4.91D-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= 1.38D-03 6.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 2.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.07D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.75D-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 0.000576577 -0.000199841 -0.001115017 2 1 0.000010780 0.000116610 -0.000043539 3 6 0.001167823 -0.001304140 -0.004287055 4 1 0.000135953 -0.000245799 -0.000426004 5 1 0.000102595 -0.000025017 -0.000529050 6 6 0.000898097 -0.000555878 0.000981554 7 1 0.000245283 -0.000002204 0.000136245 8 1 -0.000004036 -0.000131094 0.000230441 9 6 -0.000576163 0.000723250 0.000872022 10 1 -0.000010609 0.000108529 -0.000060973 11 6 -0.001167031 0.002433954 0.003762723 12 1 -0.000136017 0.000166878 0.000462652 13 1 -0.000102333 0.000388055 0.000360550 14 6 -0.000899306 -0.001107472 -0.000209534 15 1 -0.000245366 -0.000105193 -0.000086397 16 1 0.000003752 -0.000260638 -0.000048618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287055 RMS 0.001037917 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 = 0.010814596 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91234 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112787 -0.646988 -1.373318 2 1 0 -0.714063 -0.817658 -2.041058 3 6 0 0.724792 -1.670032 -0.815508 4 1 0 1.541986 -1.535842 -0.132926 5 1 0 0.431051 -2.683926 -1.012228 6 6 0 0.441126 0.795595 -1.080983 7 1 0 0.265325 1.404524 -1.961582 8 1 0 1.486133 0.897606 -0.811166 9 6 0 -0.112801 0.631423 1.380545 10 1 0 0.714213 1.030265 1.942381 11 6 0 -0.726349 -0.454241 1.801515 12 1 0 -1.543758 -0.887978 1.257966 13 1 0 -0.433724 -0.958797 2.703044 14 6 0 -0.439559 1.339704 0.089856 15 1 0 -0.262528 2.405123 0.193283 16 1 0 -1.484593 1.200735 -0.162806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073359 0.000000 4 H 2.090752 3.040808 1.073188 0.000000 5 H 2.093034 2.419242 1.073761 1.823580 0.000000 6 C 1.508082 2.204267 2.496049 2.747054 3.480214 7 H 2.139631 2.429734 3.313229 3.690474 4.200494 8 H 2.141930 3.048873 2.678139 2.526816 3.739117 9 C 3.044501 3.764136 3.289515 3.118646 4.124642 10 H 3.764140 4.617637 3.859750 3.402502 4.754483 11 C 3.289508 3.859739 3.229980 3.171320 3.772031 12 H 3.118634 3.402484 3.171313 3.446176 3.504152 13 H 4.124637 4.754473 3.772032 3.504160 4.186545 14 C 2.528420 3.044726 3.351702 3.499274 4.261707 15 H 3.451156 3.947464 4.312696 4.346710 5.275672 16 H 2.725995 2.862771 3.680857 4.080433 4.413820 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528420 3.451156 2.725994 0.000000 10 H 3.044729 3.947467 2.862776 1.076423 0.000000 11 C 3.351698 4.312692 3.680852 1.316176 2.073359 12 H 3.499267 4.346704 4.080424 2.090752 3.040808 13 H 4.261703 5.275669 4.413815 2.093034 2.419242 14 C 1.562858 2.170129 2.171539 1.508082 2.204267 15 H 2.170129 2.433776 2.517804 2.139631 2.429733 16 H 2.171539 2.517804 3.055728 2.141930 3.048872 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.073761 1.823580 0.000000 14 C 2.496049 2.747054 3.480214 0.000000 15 H 3.313231 3.690476 4.200496 1.084967 0.000000 16 H 2.678140 2.526820 3.739118 1.084088 1.752368 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): 4.7888044 3.0423046 2.1093981 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4696787404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000015 0.000007 Rot= 1.000000 0.000000 -0.000028 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.687551685 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= 4.91D-02 3.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 6.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-12 2.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517521 -0.000178651 -0.000917995 2 1 0.000009047 0.000103360 -0.000017893 3 6 0.000998869 -0.001078349 -0.003746818 4 1 0.000117391 -0.000212276 -0.000390380 5 1 0.000079831 -0.000012160 -0.000454351 6 6 0.000821153 -0.000494534 0.000883911 7 1 0.000222882 -0.000008512 0.000131713 8 1 -0.000014506 -0.000120040 0.000204703 9 6 -0.000517192 0.000586392 0.000728698 10 1 -0.000008906 0.000080386 -0.000067406 11 6 -0.000998099 0.002166881 0.003241626 12 1 -0.000117434 0.000161288 0.000414061 13 1 -0.000079593 0.000339271 0.000302523 14 6 -0.000822242 -0.000993373 -0.000193309 15 1 -0.000222970 -0.000105829 -0.000078642 16 1 0.000014249 -0.000233855 -0.000040441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746818 RMS 0.000903719 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 = 0.012976672 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22666 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115777 -0.647351 -1.379662 2 1 0 -0.715849 -0.809323 -2.043742 3 6 0 0.731937 -1.677744 -0.840390 4 1 0 1.554215 -1.552623 -0.161959 5 1 0 0.436669 -2.688819 -1.048798 6 6 0 0.446504 0.792099 -1.074795 7 1 0 0.282651 1.406015 -1.954343 8 1 0 1.489025 0.888572 -0.793431 9 6 0 -0.115787 0.636037 1.384916 10 1 0 0.716011 1.037693 1.937748 11 6 0 -0.733489 -0.440205 1.823462 12 1 0 -1.555991 -0.876620 1.289517 13 1 0 -0.439327 -0.934018 2.730384 14 6 0 -0.444945 1.332728 0.088529 15 1 0 -0.279856 2.400578 0.187462 16 1 0 -1.487506 1.181361 -0.167356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073233 0.000000 4 H 2.090794 3.040853 1.073343 0.000000 5 H 2.092853 2.418826 1.073727 1.823824 0.000000 6 C 1.508092 2.203287 2.497307 2.749184 3.481029 7 H 2.138789 2.431607 3.309428 3.685519 4.196594 8 H 2.142088 3.050835 2.676073 2.522388 3.737699 9 C 3.056730 3.768930 3.320272 3.157841 4.157263 10 H 3.768934 4.616703 3.884830 3.438181 4.783762 11 C 3.320266 3.884819 3.282542 3.226912 3.830850 12 H 3.157830 3.438165 3.226906 3.498163 3.566858 13 H 4.157258 4.783753 3.830851 3.566866 4.257806 14 C 2.527985 3.034526 3.363165 3.519181 4.271252 15 H 3.449967 3.933423 4.325842 4.371922 5.286181 16 H 2.717424 2.842376 3.681492 4.089837 4.411087 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527985 3.449967 2.717424 0.000000 10 H 3.034529 3.933426 2.842380 1.076494 0.000000 11 C 3.363161 4.325839 3.681487 1.316121 2.073233 12 H 3.519174 4.371917 4.089829 2.090794 3.040853 13 H 4.271249 5.286178 4.411082 2.092853 2.418826 14 C 1.562141 2.169814 2.171490 1.508092 2.203288 15 H 2.169814 2.427529 2.525322 2.138789 2.431606 16 H 2.171490 2.525322 3.055722 2.142088 3.050835 11 12 13 14 15 11 C 0.000000 12 H 1.073343 0.000000 13 H 1.073727 1.823824 0.000000 14 C 2.497307 2.749184 3.481029 0.000000 15 H 3.309430 3.685522 4.196595 1.085056 0.000000 16 H 2.676074 2.522390 3.737701 1.084123 1.752371 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): 4.8158063 2.9891565 2.0902742 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0823537645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000025 0.000012 Rot= 1.000000 0.000000 -0.000040 0.000018 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.688156307 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= 4.92D-02 3.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 6.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.77D-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 0.000460435 -0.000173953 -0.000750555 2 1 0.000009615 0.000087985 0.000001587 3 6 0.000865053 -0.000877900 -0.003261374 4 1 0.000099624 -0.000179902 -0.000355466 5 1 0.000064989 -0.000001553 -0.000388920 6 6 0.000724050 -0.000440489 0.000778309 7 1 0.000195765 -0.000014076 0.000124738 8 1 -0.000023149 -0.000107996 0.000175886 9 6 -0.000460198 0.000461481 0.000617064 10 1 -0.000009505 0.000055584 -0.000068238 11 6 -0.000864307 0.001925338 0.002775239 12 1 -0.000099646 0.000155498 0.000366806 13 1 -0.000064774 0.000296124 0.000252195 14 6 -0.000725020 -0.000877937 -0.000166363 15 1 -0.000195856 -0.000104125 -0.000069875 16 1 0.000022922 -0.000204080 -0.000031034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261374 RMS 0.000783011 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015487624 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54098 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118744 -0.647742 -1.385723 2 1 0 -0.718103 -0.801169 -2.045371 3 6 0 0.739220 -1.685159 -0.865340 4 1 0 1.567086 -1.569030 -0.191904 5 1 0 0.442105 -2.693280 -1.084975 6 6 0 0.451849 0.788471 -1.068549 7 1 0 0.299888 1.407294 -1.946892 8 1 0 1.491749 0.879355 -0.775747 9 6 0 -0.118751 0.640417 1.389125 10 1 0 0.718276 1.044197 1.932573 11 6 0 -0.740768 -0.425927 1.845227 12 1 0 -1.568867 -0.864324 1.321370 13 1 0 -0.444748 -0.909259 2.757141 14 6 0 -0.450298 1.325622 0.087265 15 1 0 -0.297095 2.395733 0.181666 16 1 0 -1.490251 1.161908 -0.171732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073091 0.000000 4 H 2.090854 3.040895 1.073482 0.000000 5 H 2.092663 2.418373 1.073697 1.824034 0.000000 6 C 1.508068 2.202255 2.498545 2.751376 3.481804 7 H 2.137966 2.433785 3.305456 3.680255 4.192593 8 H 2.142251 3.052794 2.674147 2.518161 3.736455 9 C 3.068475 3.772685 3.350677 3.197398 4.189185 10 H 3.772689 4.614390 3.908726 3.473159 4.811507 11 C 3.350671 3.908717 3.335147 3.283714 3.889237 12 H 3.197388 3.473144 3.283708 3.552578 3.630370 13 H 4.189181 4.811499 3.889238 3.630377 4.327944 14 C 2.527383 3.023754 3.374494 3.539319 4.280432 15 H 3.448532 3.918816 4.338646 4.397052 5.296117 16 H 2.708777 2.821419 3.682041 4.099480 4.408003 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527383 3.448532 2.708777 0.000000 10 H 3.023758 3.918818 2.821423 1.076563 0.000000 11 C 3.374491 4.338644 3.682037 1.316064 2.073091 12 H 3.539313 4.397048 4.099473 2.090854 3.040895 13 H 4.280430 5.296114 4.407999 2.092663 2.418373 14 C 1.561507 2.169618 2.171518 1.508068 2.202255 15 H 2.169618 2.421603 2.532983 2.137966 2.433784 16 H 2.171518 2.532983 3.055649 2.142251 3.052793 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.073697 1.824034 0.000000 14 C 2.498545 2.751376 3.481804 0.000000 15 H 3.305457 3.680258 4.192594 1.085136 0.000000 16 H 2.674148 2.518164 3.736456 1.084151 1.752380 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): 4.8442474 2.9373865 2.0715649 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7089069879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000028 0.000013 Rot= 1.000000 0.000000 -0.000051 0.000024 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.688678807 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= 4.93D-02 3.27D-02. 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 6.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-08 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.78D-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 0.000404800 -0.000181996 -0.000607780 2 1 0.000011249 0.000071161 0.000016179 3 6 0.000759198 -0.000698953 -0.002822920 4 1 0.000083290 -0.000148705 -0.000321479 5 1 0.000055920 0.000006871 -0.000331010 6 6 0.000614046 -0.000393044 0.000667722 7 1 0.000165615 -0.000018450 0.000114960 8 1 -0.000028984 -0.000095201 0.000145697 9 6 -0.000404657 0.000347181 0.000531081 10 1 -0.000011168 0.000033581 -0.000064807 11 6 -0.000758476 0.001705839 0.002355597 12 1 -0.000083292 0.000149657 0.000321049 13 1 -0.000055727 0.000257320 0.000208385 14 6 -0.000614898 -0.000762974 -0.000131155 15 1 -0.000165704 -0.000099516 -0.000060205 16 1 0.000028789 -0.000172770 -0.000021316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822920 RMS 0.000673931 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 = 0.018286902 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85531 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121643 -0.648263 -1.391515 2 1 0 -0.720825 -0.793481 -2.045956 3 6 0 0.746821 -1.692252 -0.890406 4 1 0 1.580736 -1.584837 -0.222813 5 1 0 0.447763 -2.697358 -1.120822 6 6 0 0.456989 0.784683 -1.062361 7 1 0 0.316535 1.408272 -1.939339 8 1 0 1.494226 0.870051 -0.758576 9 6 0 -0.121647 0.644508 1.393260 10 1 0 0.721008 1.049602 1.927080 11 6 0 -0.748363 -0.411351 1.866820 12 1 0 -1.582519 -0.850903 1.353388 13 1 0 -0.450391 -0.884506 2.783390 14 6 0 -0.455446 1.318456 0.086161 15 1 0 -0.313746 2.390615 0.176034 16 1 0 -1.492748 1.142790 -0.175711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 H 2.090930 3.040934 1.073608 0.000000 5 H 2.092467 2.417895 1.073669 1.824212 0.000000 6 C 1.508023 2.201206 2.499755 2.753593 3.482543 7 H 2.137155 2.436227 3.301311 3.674693 4.188483 8 H 2.142399 3.054691 2.672338 2.514160 3.735333 9 C 3.079840 3.775583 3.380800 3.237248 4.220533 10 H 3.775586 4.610949 3.931495 3.507341 4.837776 11 C 3.380796 3.931487 3.388005 3.341906 3.947474 12 H 3.237239 3.507328 3.341901 3.609605 3.695018 13 H 4.220529 4.837769 3.947474 3.695024 4.397271 14 C 2.526765 3.012744 3.385778 3.559580 4.289447 15 H 3.446963 3.904026 4.351080 4.421805 5.305582 16 H 2.700428 2.800505 3.682923 4.109559 4.405174 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526765 3.446963 2.700428 0.000000 10 H 3.012747 3.904028 2.800509 1.076631 0.000000 11 C 3.385775 4.351078 3.682920 1.316005 2.072937 12 H 3.559575 4.421801 4.109553 2.090930 3.040934 13 H 4.289444 5.305580 4.405171 2.092467 2.417895 14 C 1.560947 2.169487 2.171604 1.508023 2.201206 15 H 2.169487 2.415999 2.540545 2.137155 2.436226 16 H 2.171604 2.540545 3.055508 2.142399 3.054690 11 12 13 14 15 11 C 0.000000 12 H 1.073608 0.000000 13 H 1.073669 1.824212 0.000000 14 C 2.499755 2.753593 3.482543 0.000000 15 H 3.301312 3.674695 4.188484 1.085211 0.000000 16 H 2.672339 2.514162 3.735334 1.084174 1.752381 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): 4.8742278 2.8866908 2.0531394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3456996025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000024 0.000011 Rot= 1.000000 0.000000 -0.000062 0.000029 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.689126335 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= 4.93D-02 3.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 6.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-08 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350300 -0.000198769 -0.000483593 2 1 0.000013096 0.000053657 0.000027540 3 6 0.000674618 -0.000538223 -0.002425599 4 1 0.000068677 -0.000118867 -0.000289050 5 1 0.000050575 0.000013047 -0.000279294 6 6 0.000498957 -0.000350727 0.000556134 7 1 0.000134339 -0.000021333 0.000102377 8 1 -0.000031473 -0.000081953 0.000115914 9 6 -0.000350250 0.000241445 0.000463763 10 1 -0.000013044 0.000013609 -0.000058771 11 6 -0.000673921 0.001506022 0.001976411 12 1 -0.000068660 0.000144131 0.000277333 13 1 -0.000050403 0.000221801 0.000170289 14 6 -0.000499696 -0.000650565 -0.000091381 15 1 -0.000134425 -0.000091804 -0.000049864 16 1 0.000031310 -0.000141472 -0.000012209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425599 RMS 0.000575282 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 = 0.021392573 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16962 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124406 -0.649018 -1.397011 2 1 0 -0.724111 -0.786567 -2.045374 3 6 0 0.754940 -1.698977 -0.915626 4 1 0 1.595397 -1.599775 -0.254817 5 1 0 0.454040 -2.701092 -1.156314 6 6 0 0.461753 0.780710 -1.056360 7 1 0 0.332082 1.408855 -1.931833 8 1 0 1.496395 0.860774 -0.742392 9 6 0 -0.124408 0.648221 1.397382 10 1 0 0.724303 1.053616 1.921424 11 6 0 -0.756476 -0.396420 1.888230 12 1 0 -1.597181 -0.836083 1.385448 13 1 0 -0.456653 -0.859800 2.809149 14 6 0 -0.460217 1.311314 0.085320 15 1 0 -0.329297 2.385277 0.170736 16 1 0 -1.494938 1.124444 -0.179073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.091020 3.040973 1.073721 0.000000 5 H 2.092272 2.417411 1.073642 1.824360 0.000000 6 C 1.507968 2.200177 2.500922 2.755782 3.483245 7 H 2.136353 2.438916 3.296984 3.668815 4.184252 8 H 2.142511 3.056491 2.670597 2.510345 3.734264 9 C 3.090853 3.777675 3.410659 3.277344 4.251337 10 H 3.777678 4.606480 3.953044 3.540525 4.862442 11 C 3.410656 3.953037 3.441314 3.401768 4.005760 12 H 3.277337 3.540514 3.401764 3.669640 3.761160 13 H 4.251334 4.862436 4.005761 3.761165 4.465939 14 C 2.526260 3.001766 3.397109 3.579900 4.298479 15 H 3.445377 3.889423 4.363127 4.445918 5.314680 16 H 2.692734 2.780147 3.684585 4.120350 4.403208 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526260 3.445377 2.692734 0.000000 10 H 3.001768 3.889425 2.780150 1.076696 0.000000 11 C 3.397106 4.363125 3.684582 1.315948 2.072779 12 H 3.579896 4.445914 4.120345 2.091020 3.040973 13 H 4.298477 5.314679 4.403206 2.092272 2.417410 14 C 1.560449 2.169368 2.171733 1.507968 2.200177 15 H 2.169368 2.410730 2.547756 2.136353 2.438915 16 H 2.171733 2.547756 3.055311 2.142511 3.056491 11 12 13 14 15 11 C 0.000000 12 H 1.073721 0.000000 13 H 1.073642 1.824360 0.000000 14 C 2.500922 2.755782 3.483245 0.000000 15 H 3.296985 3.668817 4.184253 1.085280 0.000000 16 H 2.670598 2.510347 3.734264 1.084191 1.752366 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): 4.9058200 2.8368549 2.0349098 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9898989859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000074 0.000034 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.689505742 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= 4.94D-02 3.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 6.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-12 2.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297334 -0.000220865 -0.000372234 2 1 0.000014952 0.000036225 0.000037433 3 6 0.000605319 -0.000393003 -0.002065727 4 1 0.000055447 -0.000090654 -0.000259211 5 1 0.000047176 0.000016873 -0.000232925 6 6 0.000386139 -0.000311799 0.000447989 7 1 0.000103784 -0.000022564 0.000087329 8 1 -0.000030543 -0.000068556 0.000088154 9 6 -0.000297378 0.000142070 0.000408791 10 1 -0.000014929 -0.000005196 -0.000051844 11 6 -0.000604646 0.001324814 0.001633237 12 1 -0.000055411 0.000139536 0.000236532 13 1 -0.000047025 0.000188850 0.000137437 14 6 -0.000386770 -0.000542971 -0.000051243 15 1 -0.000103862 -0.000081141 -0.000039193 16 1 0.000030412 -0.000111620 -0.000004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065727 RMS 0.000486544 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 = 0.025006644 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48391 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126935 -0.650110 -1.402121 2 1 0 -0.728177 -0.780755 -2.043312 3 6 0 0.763795 -1.705266 -0.941002 4 1 0 1.611410 -1.613522 -0.288135 5 1 0 0.461304 -2.704513 -1.191308 6 6 0 0.465972 0.776546 -1.050687 7 1 0 0.346013 1.408936 -1.924571 8 1 0 1.498215 0.851667 -0.727680 9 6 0 -0.126935 0.651422 1.401513 10 1 0 0.728376 1.055787 1.915657 11 6 0 -0.765326 -0.381087 1.909410 12 1 0 -1.613192 -0.819489 1.417445 13 1 0 -0.463901 -0.835273 2.834346 14 6 0 -0.464445 1.304298 0.084835 15 1 0 -0.343233 2.379800 0.165978 16 1 0 -1.496778 1.107330 -0.181614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.091123 3.041022 1.073827 0.000000 5 H 2.092085 2.416945 1.073615 1.824480 0.000000 6 C 1.507912 2.199201 2.502024 2.757887 3.483902 7 H 2.135561 2.441871 3.292447 3.662568 4.179884 8 H 2.142571 3.058188 2.668855 2.506625 3.733169 9 C 3.101418 3.778815 3.440168 3.317639 4.281477 10 H 3.778818 4.600855 3.973056 3.572347 4.885122 11 C 3.440165 3.973050 3.495212 3.463664 4.064158 12 H 3.317633 3.572337 3.463661 3.733303 3.829157 13 H 4.281474 4.885117 4.064158 3.829161 4.533867 14 C 2.525961 2.990989 3.408576 3.600271 4.307681 15 H 3.443885 3.875339 4.374778 4.469168 5.323508 16 H 2.686015 2.760713 3.687487 4.132217 4.402694 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752332 0.000000 9 C 2.525961 3.443885 2.686015 0.000000 10 H 2.990991 3.875340 2.760715 1.076760 0.000000 11 C 3.408574 4.374776 3.687485 1.315894 2.072629 12 H 3.600268 4.469165 4.132213 2.091123 3.041023 13 H 4.307680 5.323507 4.402692 2.092085 2.416945 14 C 1.560002 2.169218 2.171887 1.507912 2.199201 15 H 2.169218 2.405832 2.554358 2.135561 2.441870 16 H 2.171887 2.554358 3.055084 2.142571 3.058187 11 12 13 14 15 11 C 0.000000 12 H 1.073827 0.000000 13 H 1.073615 1.824480 0.000000 14 C 2.502024 2.757887 3.483902 0.000000 15 H 3.292448 3.662570 4.179885 1.085348 0.000000 16 H 2.668855 2.506626 3.733169 1.084206 1.752332 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): 4.9390308 2.7878074 2.0168579 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6401227406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000007 -0.000003 Rot= 1.000000 0.000000 -0.000089 0.000041 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.689823998 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 4.94D-02 3.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-12 2.21D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000247195 -0.000246152 -0.000269717 2 1 0.000017539 0.000019455 0.000047559 3 6 0.000546181 -0.000261052 -0.001741791 4 1 0.000042480 -0.000064356 -0.000233292 5 1 0.000044349 0.000018166 -0.000191540 6 6 0.000281695 -0.000274776 0.000347457 7 1 0.000075498 -0.000022121 0.000070452 8 1 -0.000026564 -0.000055312 0.000063654 9 6 -0.000247331 0.000047390 0.000361962 10 1 -0.000017543 -0.000023751 -0.000045572 11 6 -0.000545527 0.001162501 0.001323389 12 1 -0.000042426 0.000136699 0.000199721 13 1 -0.000044220 0.000158073 0.000109738 14 6 -0.000282225 -0.000442413 -0.000014570 15 1 -0.000075565 -0.000067999 -0.000028622 16 1 0.000026463 -0.000084354 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741791 RMS 0.000407821 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 = 0.029726295 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.79816 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129106 -0.651635 -1.406668 2 1 0 -0.733350 -0.776405 -2.039245 3 6 0 0.773611 -1.711024 -0.966486 4 1 0 1.629201 -1.625690 -0.323054 5 1 0 0.469875 -2.707639 -1.225505 6 6 0 0.469479 0.772210 -1.045496 7 1 0 0.357800 1.408401 -1.917801 8 1 0 1.499659 0.842920 -0.714943 9 6 0 -0.129105 0.653913 1.405612 10 1 0 0.733552 1.055482 1.909711 11 6 0 -0.775133 -0.365328 1.930252 12 1 0 -1.630978 -0.800651 1.449269 13 1 0 -0.472456 -0.811162 2.858803 14 6 0 -0.467960 1.297538 0.084795 15 1 0 -0.355023 2.374297 0.162010 16 1 0 -1.498240 1.091958 -0.183156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091240 3.041092 1.073928 0.000000 5 H 2.091912 2.416524 1.073587 1.824574 0.000000 6 C 1.507858 2.198304 2.503036 2.759855 3.484502 7 H 2.134785 2.445145 3.287660 3.655870 4.175359 8 H 2.142568 3.059791 2.667031 2.502877 3.731971 9 C 3.111277 3.778619 3.469102 3.358051 4.310636 10 H 3.778621 4.593677 3.990949 3.602237 4.905119 11 C 3.469100 3.990944 3.549732 3.527991 4.122532 12 H 3.358046 3.602229 3.527988 3.801392 3.899308 13 H 4.310634 4.905114 4.122532 3.899311 4.600672 14 C 2.525911 2.980473 3.420254 3.620730 4.317160 15 H 3.442586 3.862070 4.386020 4.491362 5.332142 16 H 2.680550 2.742426 3.692102 4.145607 4.404191 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525911 3.442586 2.680550 0.000000 10 H 2.980474 3.862071 2.742428 1.076824 0.000000 11 C 3.420252 4.386018 3.692100 1.315846 2.072500 12 H 3.620727 4.491359 4.145604 2.091240 3.041092 13 H 4.317158 5.332141 4.404189 2.091912 2.416524 14 C 1.559589 2.169000 2.172046 1.507858 2.198305 15 H 2.169000 2.401392 2.560080 2.134785 2.445144 16 H 2.172046 2.560080 3.054867 2.142568 3.059791 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.073587 1.824574 0.000000 14 C 2.503036 2.759855 3.484502 0.000000 15 H 3.287661 3.655871 4.175360 1.085416 0.000000 16 H 2.667031 2.502878 3.731971 1.084222 1.752278 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): 4.9737561 2.7396638 1.9990541 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2969038976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000031 -0.000015 Rot= 1.000000 0.000000 -0.000107 0.000050 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690088478 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= 4.94D-02 3.33D-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= 1.35D-03 7.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201972 -0.000274035 -0.000174734 2 1 0.000022639 0.000003760 0.000059415 3 6 0.000493233 -0.000140608 -0.001454074 4 1 0.000027693 -0.000040232 -0.000212864 5 1 0.000041285 0.000016797 -0.000155168 6 6 0.000189892 -0.000238822 0.000257946 7 1 0.000050578 -0.000020128 0.000052647 8 1 -0.000020304 -0.000042548 0.000043147 9 6 -0.000202198 -0.000043205 0.000321975 10 1 -0.000022669 -0.000042931 -0.000041240 11 6 -0.000492593 0.001020430 0.001045706 12 1 -0.000027620 0.000136650 0.000168118 13 1 -0.000041178 0.000129405 0.000087307 14 6 -0.000190327 -0.000350948 0.000015799 15 1 -0.000050633 -0.000053143 -0.000018638 16 1 0.000020229 -0.000060444 0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454074 RMS 0.000339797 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 = 0.036942479 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11236 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130773 -0.653684 -1.410395 2 1 0 -0.740014 -0.773902 -2.032468 3 6 0 0.784582 -1.716124 -0.991945 4 1 0 1.649207 -1.635829 -0.359870 5 1 0 0.480001 -2.710478 -1.258434 6 6 0 0.472110 0.767753 -1.040956 7 1 0 0.366893 1.407129 -1.911823 8 1 0 1.500710 0.834792 -0.704704 9 6 0 -0.130772 0.655439 1.409582 10 1 0 0.740216 1.051913 1.903429 11 6 0 -0.786097 -0.349162 1.950575 12 1 0 -1.650977 -0.779052 1.480766 13 1 0 -0.482568 -0.787831 2.882221 14 6 0 -0.470599 1.291197 0.085267 15 1 0 -0.364122 2.368922 0.159118 16 1 0 -1.499306 1.078891 -0.183558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091376 3.041197 1.074031 0.000000 5 H 2.091759 2.416173 1.073557 1.824645 0.000000 6 C 1.507806 2.197508 2.503935 2.761637 3.485033 7 H 2.134042 2.448815 3.282583 3.648627 4.170660 8 H 2.142496 3.061323 2.665055 2.498985 3.730603 9 C 3.120012 3.776493 3.497072 3.398410 4.338289 10 H 3.776494 4.584317 4.005894 3.629427 4.921451 11 C 3.497070 4.005890 3.604725 3.595048 4.180497 12 H 3.398406 3.629421 3.595045 3.874689 3.971737 13 H 4.338287 4.921447 4.180498 3.971740 4.665634 14 C 2.526107 2.970189 3.432178 3.641319 4.326960 15 H 3.441575 3.849895 4.396825 4.512302 5.340628 16 H 2.676584 2.725406 3.698884 4.161000 4.408213 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 2.526107 3.441575 2.676584 0.000000 10 H 2.970190 3.849896 2.725408 1.076892 0.000000 11 C 3.432177 4.396824 3.698883 1.315806 2.072405 12 H 3.641317 4.512300 4.160997 2.091376 3.041197 13 H 4.326959 5.340627 4.408211 2.091759 2.416173 14 C 1.559190 2.168687 2.172192 1.507806 2.197508 15 H 2.168687 2.397546 2.564633 2.134042 2.448815 16 H 2.172192 2.564633 3.054713 2.142496 3.061322 11 12 13 14 15 11 C 0.000000 12 H 1.074031 0.000000 13 H 1.073557 1.824645 0.000000 14 C 2.503934 2.761637 3.485033 0.000000 15 H 3.282584 3.648628 4.170660 1.085487 0.000000 16 H 2.665056 2.498986 3.730604 1.084240 1.752212 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): 5.0097336 2.6927541 1.9816660 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9628997251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000062 -0.000029 Rot= 1.000000 0.000000 -0.000131 0.000061 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690307082 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= 4.94D-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= 1.35D-03 7.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-08 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163982 -0.000304810 -0.000088861 2 1 0.000032976 -0.000010518 0.000074291 3 6 0.000443934 -0.000030712 -0.001203905 4 1 0.000008201 -0.000018552 -0.000199602 5 1 0.000037808 0.000012899 -0.000123971 6 6 0.000113171 -0.000203880 0.000181742 7 1 0.000029672 -0.000016950 0.000035188 8 1 -0.000012993 -0.000030701 0.000026790 9 6 -0.000164296 -0.000128700 0.000290073 10 1 -0.000033033 -0.000063496 -0.000039942 11 6 -0.000443299 0.000900233 0.000800315 12 1 -0.000008108 0.000140490 0.000143009 13 1 -0.000037723 0.000103058 0.000070149 14 6 -0.000113521 -0.000270281 0.000038343 15 1 -0.000029713 -0.000037782 -0.000009784 16 1 0.000012942 -0.000040295 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203905 RMS 0.000283630 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 = 0.049298718 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42648 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131803 -0.656325 -1.413000 2 1 0 -0.748501 -0.773624 -2.022232 3 6 0 0.796821 -1.720427 -1.017143 4 1 0 1.671733 -1.643470 -0.398772 5 1 0 0.491816 -2.713031 -1.289485 6 6 0 0.473717 0.763264 -1.037238 7 1 0 0.372775 1.405014 -1.906961 8 1 0 1.501359 0.827592 -0.697462 9 6 0 -0.131804 0.655724 1.413279 10 1 0 0.748698 1.044264 1.896613 11 6 0 -0.798328 -0.332678 1.970119 12 1 0 -1.673491 -0.754244 1.511701 13 1 0 -0.494368 -0.765749 2.904207 14 6 0 -0.472213 1.285461 0.086295 15 1 0 -0.370010 2.363850 0.157591 16 1 0 -1.499967 1.068713 -0.182734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091530 3.041346 1.074140 0.000000 5 H 2.091628 2.415907 1.073527 1.824701 0.000000 6 C 1.507758 2.196827 2.504700 2.763196 3.485481 7 H 2.133351 2.452960 3.277190 3.640767 4.165783 8 H 2.142355 3.062805 2.662887 2.494873 3.729032 9 C 3.127109 3.771748 3.523548 3.438396 4.363754 10 H 3.771750 4.572052 4.016940 3.653040 4.932998 11 C 3.523547 4.016937 3.659793 3.664836 4.237401 12 H 3.438393 3.653035 3.664834 3.953625 4.046238 13 H 4.363752 4.932995 4.237401 4.046240 4.727739 14 C 2.526510 2.960076 3.444327 3.662026 4.337057 15 H 3.440934 3.839092 4.407132 4.531762 5.348971 16 H 2.674319 2.709734 3.708204 4.178791 4.415165 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526510 3.440934 2.674319 0.000000 10 H 2.960077 3.839092 2.709736 1.076967 0.000000 11 C 3.444326 4.407131 3.708203 1.315776 2.072356 12 H 3.662024 4.531761 4.178789 2.091530 3.041346 13 H 4.337056 5.348970 4.415164 2.091628 2.415907 14 C 1.558782 2.168264 2.172304 1.507758 2.196827 15 H 2.168264 2.394466 2.567727 2.133351 2.452959 16 H 2.172304 2.567727 3.054676 2.142355 3.062805 11 12 13 14 15 11 C 0.000000 12 H 1.074140 0.000000 13 H 1.073527 1.824701 0.000000 14 C 2.504699 2.763196 3.485481 0.000000 15 H 3.277191 3.640768 4.165783 1.085565 0.000000 16 H 2.662888 2.494873 3.729032 1.084267 1.752143 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): 5.0465198 2.6476139 1.9649443 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6426829061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000097 -0.000045 Rot= 1.000000 0.000000 -0.000159 0.000074 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690488147 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= 4.94D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 7.40D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134859 -0.000338270 -0.000015674 2 1 0.000051511 -0.000022882 0.000092970 3 6 0.000397407 0.000068124 -0.000992581 4 1 -0.000018971 0.000000252 -0.000194732 5 1 0.000034431 0.000007218 -0.000097974 6 6 0.000052494 -0.000170455 0.000119851 7 1 0.000013085 -0.000013363 0.000019854 8 1 -0.000006453 -0.000020396 0.000014141 9 6 -0.000135256 -0.000206229 0.000268406 10 1 -0.000051594 -0.000085720 -0.000042566 11 6 -0.000396770 0.000802569 0.000588443 12 1 0.000019085 0.000148876 0.000125518 13 1 -0.000034367 0.000079531 0.000057709 14 6 -0.000052768 -0.000201507 0.000052798 15 1 -0.000013113 -0.000023775 -0.000002616 16 1 0.000006421 -0.000023974 0.000006454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992581 RMS 0.000240588 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 = 0.070572175 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74052 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132119 -0.659586 -1.414217 2 1 0 -0.758922 -0.775836 -2.007987 3 6 0 0.810286 -1.723813 -1.041768 4 1 0 1.696761 -1.648243 -0.439710 5 1 0 0.505273 -2.715299 -1.318033 6 6 0 0.474210 0.758852 -1.034471 7 1 0 0.375091 1.402003 -1.903479 8 1 0 1.501612 0.821625 -0.693560 9 6 0 -0.132123 0.654550 1.416555 10 1 0 0.759109 1.031942 1.889113 11 6 0 -0.811782 -0.316040 1.988593 12 1 0 -1.698502 -0.726027 1.541758 13 1 0 -0.507812 -0.745392 2.924359 14 6 0 -0.472713 1.280501 0.087877 15 1 0 -0.372331 2.359249 0.157643 16 1 0 -1.500230 1.061882 -0.180695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091701 3.041540 1.074255 0.000000 5 H 2.091519 2.415728 1.073499 1.824748 0.000000 6 C 1.507713 2.196274 2.505320 2.764504 3.485843 7 H 2.132735 2.457619 3.271492 3.632276 4.160753 8 H 2.142158 3.064248 2.660533 2.490537 3.727263 9 C 3.132099 3.763823 3.547971 3.477555 4.386356 10 H 3.763824 4.556300 4.023291 3.672329 4.938829 11 C 3.547969 4.023289 3.714299 3.736872 4.292418 12 H 3.477553 3.672326 3.736871 4.037885 4.122163 13 H 4.386355 4.938827 4.292418 4.122165 4.785892 14 C 2.527062 2.950099 3.456600 3.682731 4.347350 15 H 3.440723 3.829904 4.416850 4.549502 5.357130 16 H 2.673871 2.695503 3.720218 4.199121 4.425231 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527062 3.440723 2.673872 0.000000 10 H 2.950100 3.829904 2.695504 1.077048 0.000000 11 C 3.456600 4.416849 3.720217 1.315753 2.072354 12 H 3.682730 4.549501 4.199120 2.091701 3.041540 13 H 4.347350 5.357130 4.425230 2.091519 2.415728 14 C 1.558347 2.167726 2.172365 1.507713 2.196274 15 H 2.167726 2.392317 2.569143 2.132735 2.457619 16 H 2.172365 2.569143 3.054801 2.142158 3.064248 11 12 13 14 15 11 C 0.000000 12 H 1.074255 0.000000 13 H 1.073499 1.824748 0.000000 14 C 2.505320 2.764504 3.485843 0.000000 15 H 3.271493 3.632277 4.160753 1.085653 0.000000 16 H 2.660533 2.490537 3.727263 1.084304 1.752082 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): 5.0835576 2.6048766 1.9491654 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3417357557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000134 -0.000062 Rot= 1.000000 0.000000 -0.000188 0.000087 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690640020 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= 4.94D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 7.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-08 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.07D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114763 -0.000371833 0.000041052 2 1 0.000079523 -0.000032568 0.000114930 3 6 0.000354301 0.000153195 -0.000820037 4 1 -0.000054907 0.000015521 -0.000197869 5 1 0.000032045 0.000001289 -0.000076795 6 6 0.000007726 -0.000139352 0.000071913 7 1 0.000000838 -0.000010560 0.000008778 8 1 -0.000002841 -0.000012354 0.000004283 9 6 -0.000115234 -0.000271241 0.000257436 10 1 -0.000079630 -0.000108710 -0.000049358 11 6 -0.000353656 0.000725642 0.000412116 12 1 0.000055042 0.000161084 0.000115901 13 1 -0.000032000 0.000059525 0.000048568 14 6 -0.000007935 -0.000144869 0.000060010 15 1 -0.000000856 -0.000013520 0.000002399 16 1 0.000002824 -0.000011249 0.000006673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820037 RMS 0.000211101 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 = 0.103535136 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05451 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131753 -0.663434 -1.413922 2 1 0 -0.771058 -0.780577 -1.989615 3 6 0 0.824749 -1.726235 -1.065535 4 1 0 1.723855 -1.650029 -0.482373 5 1 0 0.520128 -2.717287 -1.343683 6 6 0 0.473609 0.754621 -1.032684 7 1 0 0.373825 1.398125 -1.901479 8 1 0 1.501495 0.817081 -0.693016 9 6 0 -0.131762 0.651840 1.419303 10 1 0 0.771229 1.014835 1.880882 11 6 0 -0.826235 -0.299433 2.005775 12 1 0 -1.725574 -0.694563 1.570645 13 1 0 -0.522655 -0.727067 2.942426 14 6 0 -0.472119 1.276404 0.089957 15 1 0 -0.371071 2.355216 0.159315 16 1 0 -1.500119 1.058533 -0.177575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091875 3.041762 1.074373 0.000000 5 H 2.091431 2.415623 1.073474 1.824789 0.000000 6 C 1.507676 2.195847 2.505798 2.765556 3.486120 7 H 2.132213 2.462776 3.265541 3.623214 4.155617 8 H 2.141920 3.065644 2.658046 2.486050 3.725346 9 C 3.134733 3.752498 3.569954 3.515435 4.405686 10 H 3.752499 4.536838 4.024637 3.687000 4.938584 11 C 3.569953 4.024635 3.767554 3.810243 4.344834 12 H 3.515433 3.686997 3.810242 4.126301 4.198560 13 H 4.405685 4.938582 4.344835 4.198561 4.839329 14 C 2.527702 2.940264 3.468842 3.703224 4.357688 15 H 3.440952 3.822445 4.425888 4.565355 5.365029 16 H 2.675206 2.682786 3.734757 4.221755 4.438245 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 2.527702 3.440952 2.675206 0.000000 10 H 2.940264 3.822446 2.682787 1.077132 0.000000 11 C 3.468841 4.425888 3.734757 1.315737 2.072388 12 H 3.703223 4.565354 4.221754 2.091875 3.041762 13 H 4.357687 5.365028 4.438245 2.091431 2.415623 14 C 1.557877 2.167084 2.172366 1.507676 2.195847 15 H 2.167084 2.391185 2.568819 2.132213 2.462776 16 H 2.172366 2.568819 3.055104 2.141920 3.065644 11 12 13 14 15 11 C 0.000000 12 H 1.074373 0.000000 13 H 1.073474 1.824789 0.000000 14 C 2.505798 2.765555 3.486120 0.000000 15 H 3.265541 3.623215 4.155617 1.085752 0.000000 16 H 2.658046 2.486050 3.725346 1.084354 1.752036 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): 5.1203770 2.5650438 1.9345286 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0645688396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000170 -0.000079 Rot= 1.000000 0.000000 -0.000215 0.000100 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690770307 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= 4.93D-02 3.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-08 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 2.06D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102348 -0.000400773 0.000079696 2 1 0.000114744 -0.000038870 0.000137621 3 6 0.000315869 0.000220740 -0.000683971 4 1 -0.000096996 0.000026615 -0.000206094 5 1 0.000031319 -0.000003119 -0.000059783 6 6 -0.000022455 -0.000111557 0.000036392 7 1 -0.000007377 -0.000009611 0.000003381 8 1 -0.000003553 -0.000007028 -0.000003740 9 6 -0.000102877 -0.000319448 0.000254603 10 1 -0.000114872 -0.000130066 -0.000059211 11 6 -0.000315218 0.000665270 0.000272719 12 1 0.000097149 0.000174475 0.000112760 13 1 -0.000031289 0.000043685 0.000040954 14 6 0.000022300 -0.000099833 0.000061726 15 1 0.000007363 -0.000008795 0.000005162 16 1 0.000003546 -0.000001684 0.000007784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683971 RMS 0.000193547 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146675359 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36853 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130845 -0.667784 -1.412178 2 1 0 -0.784397 -0.787618 -1.967471 3 6 0 0.839871 -1.727745 -1.088312 4 1 0 1.752282 -1.649030 -0.526327 5 1 0 0.536008 -2.719012 -1.366446 6 6 0 0.472055 0.750623 -1.031781 7 1 0 0.369362 1.393489 -1.900845 8 1 0 1.501052 0.813951 -0.695464 9 6 0 -0.130860 0.647699 1.421501 10 1 0 0.784548 0.993361 1.871974 11 6 0 -0.841347 -0.282993 2.021623 12 1 0 -1.753976 -0.660312 1.598239 13 1 0 -0.538525 -0.710775 2.958428 14 6 0 -0.470570 1.273132 0.092429 15 1 0 -0.366614 2.351735 0.162449 16 1 0 -1.499678 1.058382 -0.173604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.092040 3.041984 1.074484 0.000000 5 H 2.091360 2.415571 1.073453 1.824824 0.000000 6 C 1.507648 2.195535 2.506151 2.766369 3.486324 7 H 2.131790 2.468366 3.259401 3.613681 4.150424 8 H 2.141654 3.066970 2.655506 2.481532 3.723353 9 C 3.135079 3.737964 3.589459 3.551792 4.421776 10 H 3.737965 4.513847 4.021290 3.697376 4.932631 11 C 3.589458 4.021289 3.819097 3.883943 4.394349 12 H 3.551790 3.697374 3.883943 4.217248 4.274532 13 H 4.421776 4.932630 4.394349 4.274533 4.887962 14 C 2.528378 2.930591 3.480900 3.723300 4.367920 15 H 3.441570 3.816627 4.434204 4.579329 5.372590 16 H 2.678118 2.671573 3.751358 4.246144 4.453717 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 2.528378 3.441570 2.678118 0.000000 10 H 2.930592 3.816627 2.671573 1.077209 0.000000 11 C 3.480900 4.434204 3.751357 1.315723 2.072440 12 H 3.723299 4.579328 4.246143 2.092040 3.041984 13 H 4.367920 5.372590 4.453717 2.091360 2.415571 14 C 1.557371 2.166359 2.172306 1.507648 2.195535 15 H 2.166359 2.391041 2.566898 2.131790 2.468366 16 H 2.172306 2.566898 3.055563 2.141654 3.066970 11 12 13 14 15 11 C 0.000000 12 H 1.074484 0.000000 13 H 1.073453 1.824824 0.000000 14 C 2.506151 2.766369 3.486324 0.000000 15 H 3.259401 3.613681 4.150424 1.085861 0.000000 16 H 2.655506 2.481533 3.723353 1.084414 1.752007 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): 5.1568273 2.5282568 1.9210651 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8128636250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000202 -0.000094 Rot= 1.000000 0.000000 -0.000237 0.000110 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690885137 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= 4.93D-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= 1.30D-03 7.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-05 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 2.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.07D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095743 -0.000421133 0.000102036 2 1 0.000151921 -0.000041718 0.000157318 3 6 0.000282625 0.000269025 -0.000579882 4 1 -0.000139708 0.000033458 -0.000214916 5 1 0.000032142 -0.000005091 -0.000046356 6 6 -0.000040649 -0.000088096 0.000011173 7 1 -0.000012239 -0.000010684 0.000003213 8 1 -0.000008076 -0.000004219 -0.000010392 9 6 -0.000096309 -0.000349658 0.000255737 10 1 -0.000152063 -0.000146903 -0.000069770 11 6 -0.000281975 0.000616896 0.000168671 12 1 0.000139873 0.000185578 0.000113251 13 1 -0.000032123 0.000032158 0.000033793 14 6 0.000040536 -0.000065449 0.000060096 15 1 0.000012224 -0.000009365 0.000006092 16 1 0.000008076 0.000005203 0.000009935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616896 RMS 0.000184285 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 = 0.193841183 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68264 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129600 -0.672528 -1.409191 2 1 0 -0.798322 -0.796566 -1.942196 3 6 0 0.855315 -1.728471 -1.110166 4 1 0 1.781269 -1.645675 -0.571205 5 1 0 0.552538 -2.720495 -1.386713 6 6 0 0.469760 0.746854 -1.031578 7 1 0 0.362342 1.388242 -1.901304 8 1 0 1.500338 0.812060 -0.700288 9 6 0 -0.129622 0.642353 1.423197 10 1 0 0.798448 0.968264 1.862501 11 6 0 -0.856779 -0.266752 2.036275 12 1 0 -1.782934 -0.623835 1.624628 13 1 0 -0.555044 -0.696233 2.972633 14 6 0 -0.468280 1.270541 0.095177 15 1 0 -0.359600 2.348690 0.166756 16 1 0 -1.498963 1.060844 -0.169046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.092187 3.042186 1.074582 0.000000 5 H 2.091303 2.415551 1.073436 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 2.766983 3.486472 7 H 2.131460 2.474308 3.253125 3.603772 4.145203 8 H 2.141371 3.068200 2.652990 2.477105 3.721351 9 C 3.133454 3.720688 3.606777 3.586673 4.435052 10 H 3.720689 4.487763 4.014020 3.704259 4.921870 11 C 3.606776 4.014019 3.868847 3.957231 4.441157 12 H 3.586672 3.704258 3.957231 4.309221 4.349550 13 H 4.435052 4.921869 4.441157 4.349551 4.932370 14 C 2.529052 2.921087 3.492682 3.742840 4.377949 15 H 3.442483 3.812190 4.441823 4.591608 5.379768 16 H 2.682305 2.661753 3.769431 4.271640 4.471006 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 2.529052 3.442483 2.682305 0.000000 10 H 2.921087 3.812190 2.661754 1.077274 0.000000 11 C 3.492682 4.441823 3.769431 1.315710 2.072495 12 H 3.742840 4.591607 4.271639 2.092187 3.042186 13 H 4.377949 5.379768 4.471006 2.091303 2.415551 14 C 1.556838 2.165577 2.172193 1.507629 2.195314 15 H 2.165577 2.391763 2.563662 2.131460 2.474308 16 H 2.172193 2.563662 3.056128 2.141371 3.068200 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073436 1.824849 0.000000 14 C 2.506404 2.766983 3.486472 0.000000 15 H 3.253126 3.603773 4.145203 1.085975 0.000000 16 H 2.652990 2.477105 3.721351 1.084479 1.751987 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): 5.1931386 2.4942680 1.9086363 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5850964000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000227 -0.000105 Rot= 1.000000 0.000000 -0.000253 0.000117 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.690988872 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= 4.92D-02 3.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 8.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-10 2.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093439 -0.000432310 0.000112218 2 1 0.000186070 -0.000041804 0.000171302 3 6 0.000253841 0.000300249 -0.000501796 4 1 -0.000178051 0.000036724 -0.000220750 5 1 0.000033772 -0.000004969 -0.000036092 6 6 -0.000050178 -0.000069534 -0.000005894 7 1 -0.000014645 -0.000013017 0.000006259 8 1 -0.000014432 -0.000003186 -0.000015637 9 6 -0.000094025 -0.000364650 0.000257701 10 1 -0.000186219 -0.000157597 -0.000078750 11 6 -0.000253197 0.000577374 0.000094435 12 1 0.000178222 0.000192095 0.000114543 13 1 -0.000033758 0.000024399 0.000027073 14 6 0.000050098 -0.000040443 0.000056941 15 1 0.000014625 -0.000013200 0.000005910 16 1 0.000014437 0.000009869 0.000012535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577374 RMS 0.000179449 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238406822 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99683 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128220 -0.677573 -1.405214 2 1 0 -0.812276 -0.807006 -1.914469 3 6 0 0.870822 -1.728561 -1.131289 4 1 0 1.810192 -1.640446 -0.616778 5 1 0 0.569424 -2.721759 -1.405056 6 6 0 0.466943 0.743272 -1.031868 7 1 0 0.353442 1.382521 -1.902538 8 1 0 1.499405 0.811156 -0.706832 9 6 0 -0.128250 0.636058 1.424484 10 1 0 0.812374 0.940331 1.852585 11 6 0 -0.872274 -0.250658 2.049970 12 1 0 -1.811825 -0.585617 1.650034 13 1 0 -0.571922 -0.683019 2.985430 14 6 0 -0.465467 1.268447 0.098102 15 1 0 -0.350707 2.345929 0.171928 16 1 0 -1.498029 1.065257 -0.164131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.092316 3.042362 1.074664 0.000000 5 H 2.091258 2.415549 1.073421 1.824863 0.000000 6 C 1.507621 2.195165 2.506583 2.767440 3.486576 7 H 2.131207 2.480538 3.246742 3.593553 4.139958 8 H 2.141076 3.069317 2.650555 2.472862 3.719392 9 C 3.130271 3.701207 3.622367 3.620328 4.446120 10 H 3.701207 4.459077 4.003736 3.708612 4.907357 11 C 3.622367 4.003736 3.917013 4.029724 4.485760 12 H 3.620328 3.708611 4.029724 4.401149 4.423464 13 H 4.446120 4.907357 4.485760 4.423464 4.973480 14 C 2.529707 2.911739 3.504158 3.761825 4.387736 15 H 3.443590 3.808818 4.448817 4.602469 5.386556 16 H 2.687458 2.653170 3.788439 4.297679 4.489516 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 2.529707 3.443590 2.687458 0.000000 10 H 2.911739 3.808818 2.653170 1.077324 0.000000 11 C 3.504158 4.448817 3.788438 1.315700 2.072548 12 H 3.761825 4.602469 4.297678 2.092316 3.042362 13 H 4.387736 5.386556 4.489516 2.091258 2.415549 14 C 1.556287 2.164760 2.172039 1.507621 2.195165 15 H 2.164760 2.393196 2.559426 2.131207 2.480538 16 H 2.172039 2.559426 3.056747 2.141076 3.069317 11 12 13 14 15 11 C 0.000000 12 H 1.074664 0.000000 13 H 1.073421 1.824863 0.000000 14 C 2.506583 2.767440 3.486576 0.000000 15 H 3.246742 3.593553 4.139958 1.086088 0.000000 16 H 2.650555 2.472863 3.719392 1.084544 1.751971 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): 5.2297848 2.4626080 1.8970128 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3777425204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000246 -0.000114 Rot= 1.000000 0.000000 -0.000262 0.000122 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691084316 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= 4.91D-02 3.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.15D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-15 1.24D-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 0.000094388 -0.000436384 0.000114566 2 1 0.000214812 -0.000040086 0.000178959 3 6 0.000228108 0.000319064 -0.000443199 4 1 -0.000209885 0.000037444 -0.000222207 5 1 0.000035444 -0.000003682 -0.000028527 6 6 -0.000054113 -0.000055596 -0.000016811 7 1 -0.000015436 -0.000015657 0.000010415 8 1 -0.000020718 -0.000003123 -0.000019385 9 6 -0.000094980 -0.000369070 0.000259297 10 1 -0.000214963 -0.000162301 -0.000085020 11 6 -0.000227474 0.000544732 0.000042256 12 1 0.000210057 0.000193634 0.000114951 13 1 -0.000035433 0.000019454 0.000021206 14 6 0.000054055 -0.000023113 0.000053344 15 1 0.000015411 -0.000018080 0.000005244 16 1 0.000020725 0.000012765 0.000014910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544732 RMS 0.000176438 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277059203 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.31109 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126869 -0.682848 -1.400479 2 1 0 -0.825834 -0.818594 -1.884866 3 6 0 0.886224 -1.728146 -1.151907 4 1 0 1.838613 -1.633759 -0.662935 5 1 0 0.586477 -2.722824 -1.422039 6 6 0 0.463784 0.739821 -1.032473 7 1 0 0.343237 1.376428 -1.904269 8 1 0 1.498300 0.810997 -0.714542 9 6 0 -0.126909 0.629035 1.425458 10 1 0 0.825901 0.910224 1.842335 11 6 0 -0.887664 -0.234624 2.062953 12 1 0 -1.840212 -0.546013 1.674705 13 1 0 -0.588967 -0.670714 2.997195 14 6 0 -0.462311 1.266677 0.101130 15 1 0 -0.340508 2.343305 0.177704 16 1 0 -1.496919 1.071042 -0.159032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.092432 3.042513 1.074731 0.000000 5 H 2.091220 2.415558 1.073407 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 2.767778 3.486649 7 H 2.131018 2.487012 3.240257 3.583055 4.134679 8 H 2.140773 3.070314 2.648240 2.468867 3.717507 9 C 3.125917 3.679996 3.636694 3.653066 4.455570 10 H 3.679996 4.428213 3.991256 3.711309 4.890040 11 C 3.636694 3.991255 3.963914 4.101296 4.528730 12 H 3.653066 3.711308 4.101296 4.492383 4.496348 13 H 4.455570 4.890040 4.528730 4.496349 5.012230 14 C 2.530338 2.902531 3.515340 3.780288 4.397285 15 H 3.444809 3.806225 4.455273 4.612189 5.392971 16 H 2.693327 2.645672 3.807969 4.323846 4.508785 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 2.530338 3.444809 2.693327 0.000000 10 H 2.902531 3.806225 2.645673 1.077358 0.000000 11 C 3.515340 4.455273 3.807969 1.315696 2.072597 12 H 3.780288 4.612188 4.323846 2.092432 3.042513 13 H 4.397285 5.392971 4.508785 2.091221 2.415558 14 C 1.555726 2.163926 2.171857 1.507623 2.195073 15 H 2.163926 2.395197 2.554464 2.131018 2.487012 16 H 2.171857 2.554464 3.057377 2.140773 3.070314 11 12 13 14 15 11 C 0.000000 12 H 1.074731 0.000000 13 H 1.073407 1.824869 0.000000 14 C 2.506708 2.767778 3.486649 0.000000 15 H 3.240257 3.583055 4.134679 1.086199 0.000000 16 H 2.648240 2.468867 3.717507 1.084606 1.751951 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): 5.2673006 2.4327795 1.8859589 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1868238895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000260 -0.000121 Rot= 1.000000 0.000000 -0.000268 0.000124 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691173121 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= 4.90D-02 3.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-08 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000097758 -0.000435921 0.000112183 2 1 0.000238104 -0.000037322 0.000181132 3 6 0.000203978 0.000330008 -0.000397904 4 1 -0.000235487 0.000036529 -0.000219507 5 1 0.000036717 -0.000002003 -0.000023075 6 6 -0.000054655 -0.000045358 -0.000023324 7 1 -0.000015224 -0.000018003 0.000014416 8 1 -0.000025957 -0.000003481 -0.000021744 9 6 -0.000098347 -0.000366946 0.000260479 10 1 -0.000238252 -0.000162148 -0.000088546 11 6 -0.000203356 0.000517171 0.000004675 12 1 0.000235656 0.000190949 0.000113921 13 1 -0.000036707 0.000016376 0.000016404 14 6 0.000054613 -0.000011530 0.000049729 15 1 0.000015194 -0.000022649 0.000004454 16 1 0.000025965 0.000014329 0.000016708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517171 RMS 0.000173958 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309860749 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.62537 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125670 -0.688307 -1.395168 2 1 0 -0.838697 -0.831079 -1.853821 3 6 0 0.901420 -1.727329 -1.172214 4 1 0 1.866250 -1.625928 -0.709626 5 1 0 0.603582 -2.723702 -1.438118 6 6 0 0.460416 0.736451 -1.033258 7 1 0 0.332153 1.370036 -1.906286 8 1 0 1.497056 0.811389 -0.723004 9 6 0 -0.125719 0.621453 1.426199 10 1 0 0.838731 0.878439 1.831839 11 6 0 -0.902847 -0.218568 2.075428 12 1 0 -1.867813 -0.505263 1.698846 13 1 0 -0.606063 -0.658980 3.008235 14 6 0 -0.458947 1.265098 0.104213 15 1 0 -0.329431 2.340707 0.183894 16 1 0 -1.495670 1.077757 -0.153868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.092539 3.042647 1.074787 0.000000 5 H 2.091191 2.415574 1.073393 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 2.768020 3.486698 7 H 2.130881 2.493702 3.233666 3.572289 4.129352 8 H 2.140465 3.071187 2.646065 2.465156 3.715717 9 C 3.120701 3.657420 3.650142 3.685160 4.463883 10 H 3.657420 4.395487 3.977221 3.713043 4.870660 11 C 3.650142 3.977221 4.009853 4.171940 4.570561 12 H 3.685160 3.713042 4.171940 4.582560 4.568349 13 H 4.463883 4.870660 4.570561 4.568349 5.049393 14 C 2.530950 2.893452 3.526256 3.798276 4.406618 15 H 3.446081 3.804190 4.461270 4.620993 5.399044 16 H 2.699731 2.639150 3.827737 4.349860 4.528493 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 2.530950 3.446081 2.699731 0.000000 10 H 2.893452 3.804190 2.639150 1.077381 0.000000 11 C 3.526256 4.461270 3.827737 1.315699 2.072645 12 H 3.798276 4.620993 4.349860 2.092539 3.042647 13 H 4.406618 5.399044 4.528493 2.091191 2.415574 14 C 1.555165 2.163090 2.171656 1.507636 2.195032 15 H 2.163090 2.397654 2.548987 2.130881 2.493702 16 H 2.171656 2.548987 3.057986 2.140465 3.071187 11 12 13 14 15 11 C 0.000000 12 H 1.074787 0.000000 13 H 1.073393 1.824867 0.000000 14 C 2.506791 2.768020 3.486698 0.000000 15 H 3.233666 3.572289 4.129352 1.086305 0.000000 16 H 2.646065 2.465156 3.715717 1.084664 1.751925 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): 5.3061678 2.4043654 1.8752784 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0088599776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000271 -0.000126 Rot= 1.000000 0.000000 -0.000270 0.000125 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691256135 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= 4.89D-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= 1.25D-03 8.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102820 -0.000432694 0.000106777 2 1 0.000256936 -0.000033940 0.000179054 3 6 0.000180201 0.000336246 -0.000360629 4 1 -0.000256152 0.000034577 -0.000213408 5 1 0.000037431 -0.000000335 -0.000019124 6 6 -0.000053103 -0.000037697 -0.000026810 7 1 -0.000014377 -0.000019834 0.000017792 8 1 -0.000029945 -0.000003982 -0.000022959 9 6 -0.000103403 -0.000360727 0.000261500 10 1 -0.000257078 -0.000158354 -0.000089799 11 6 -0.000179592 0.000492698 -0.000024137 12 1 0.000256314 0.000185006 0.000111487 13 1 -0.000037421 0.000014435 0.000012579 14 6 0.000053073 -0.000003921 0.000046128 15 1 0.000014343 -0.000026408 0.000003672 16 1 0.000029953 0.000014929 0.000017878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492698 RMS 0.000171446 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338619155 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93967 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124706 -0.693919 -1.389416 2 1 0 -0.850659 -0.844286 -1.821652 3 6 0 0.916349 -1.726179 -1.192360 4 1 0 1.892920 -1.617172 -0.756821 5 1 0 0.620674 -2.724406 -1.453632 6 6 0 0.456933 0.733120 -1.034130 7 1 0 0.320492 1.363393 -1.908440 8 1 0 1.495699 0.812189 -0.731929 9 6 0 -0.124766 0.613436 1.426773 10 1 0 0.850660 0.845330 1.821167 11 6 0 -0.917764 -0.202421 2.087545 12 1 0 -1.894446 -0.463532 1.722608 13 1 0 -0.623149 -0.647564 3.018778 14 6 0 -0.455468 1.263609 0.107322 15 1 0 -0.317776 2.338050 0.190366 16 1 0 -1.494307 1.085088 -0.148718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.092642 3.042769 1.074833 0.000000 5 H 2.091169 2.415598 1.073380 1.824862 0.000000 6 C 1.507661 2.195038 2.506840 2.768181 3.486729 7 H 2.130786 2.500594 3.226960 3.561252 4.123962 8 H 2.140157 3.071938 2.644042 2.461747 3.714032 9 C 3.114857 3.633750 3.663001 3.716820 4.471421 10 H 3.633750 4.361126 3.962110 3.714330 4.849765 11 C 3.663001 3.962110 4.055069 4.241684 4.611631 12 H 3.716820 3.714329 4.241684 4.671466 4.639600 13 H 4.471421 4.849765 4.611631 4.639600 5.085550 14 C 2.531549 2.884499 3.536932 3.815831 4.415759 15 H 3.447366 3.802557 4.466873 4.629052 5.404802 16 H 2.706548 2.633529 3.847554 4.375535 4.548428 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531549 3.447366 2.706548 0.000000 10 H 2.884499 3.802557 2.633529 1.077393 0.000000 11 C 3.536932 4.466873 3.847554 1.315709 2.072694 12 H 3.815831 4.629051 4.375535 2.092642 3.042769 13 H 4.415759 5.404802 4.548428 2.091169 2.415598 14 C 1.554608 2.162259 2.171445 1.507661 2.195038 15 H 2.162259 2.400485 2.543142 2.130786 2.500594 16 H 2.171445 2.543142 3.058553 2.140157 3.071938 11 12 13 14 15 11 C 0.000000 12 H 1.074833 0.000000 13 H 1.073380 1.824862 0.000000 14 C 2.506840 2.768181 3.486729 0.000000 15 H 3.226960 3.561252 4.123962 1.086406 0.000000 16 H 2.644042 2.461747 3.714032 1.084718 1.751889 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): 5.3467811 2.3770525 1.8648242 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8411360007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000280 -0.000130 Rot= 1.000000 0.000000 -0.000270 0.000125 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691333620 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= 4.88D-02 3.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 8.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108955 -0.000427550 0.000099038 2 1 0.000272396 -0.000030115 0.000173744 3 6 0.000155717 0.000339580 -0.000327169 4 1 -0.000273209 0.000031914 -0.000204583 5 1 0.000037555 0.000001178 -0.000016142 6 6 -0.000050098 -0.000031608 -0.000028231 7 1 -0.000013082 -0.000021125 0.000020494 8 1 -0.000032829 -0.000004518 -0.000023278 9 6 -0.000109527 -0.000351488 0.000262563 10 1 -0.000272530 -0.000151811 -0.000089301 11 6 -0.000155124 0.000469264 -0.000048268 12 1 0.000273363 0.000176526 0.000107833 13 1 -0.000037545 0.000013135 0.000009498 14 6 0.000050076 0.000001099 0.000042393 15 1 0.000013045 -0.000029304 0.000002914 16 1 0.000032836 0.000014823 0.000018494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469264 RMS 0.000168640 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365868176 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25397 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124039 -0.699665 -1.383325 2 1 0 -0.861578 -0.858090 -1.788597 3 6 0 0.930975 -1.724748 -1.212452 4 1 0 1.918502 -1.607645 -0.804497 5 1 0 0.637720 -2.724942 -1.468831 6 6 0 0.453400 0.729796 -1.035021 7 1 0 0.308468 1.356529 -1.910628 8 1 0 1.494247 0.813292 -0.741110 9 6 0 -0.124108 0.605075 1.427230 10 1 0 0.861543 0.811159 1.810381 11 6 0 -0.932377 -0.186133 2.099413 12 1 0 -1.919991 -0.420939 1.746092 13 1 0 -0.640186 -0.636281 3.028988 14 6 0 -0.451938 1.262140 0.110437 15 1 0 -0.305759 2.335276 0.197027 16 1 0 -1.492848 1.092810 -0.143634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.092742 3.042882 1.074873 0.000000 5 H 2.091155 2.415632 1.073368 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 2.768266 3.486744 7 H 2.130726 2.507676 3.220129 3.549939 4.118495 8 H 2.139848 3.072565 2.642175 2.458648 3.712455 9 C 3.108560 3.609191 3.675486 3.748199 4.478456 10 H 3.609191 4.325295 3.946285 3.715557 4.827768 11 C 3.675486 3.946285 4.099740 4.310557 4.652217 12 H 3.748199 3.715557 4.310557 4.758971 4.710206 13 H 4.478456 4.827768 4.652217 4.710206 5.121125 14 C 2.532144 2.875676 3.547391 3.832983 4.424733 15 H 3.448638 3.801214 4.472129 4.636488 5.410272 16 H 2.713692 2.628768 3.867289 4.400740 4.568447 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 2.532144 3.448638 2.713692 0.000000 10 H 2.875676 3.801214 2.628768 1.077397 0.000000 11 C 3.547391 4.472129 3.867289 1.315727 2.072747 12 H 3.832983 4.636488 4.400740 2.092742 3.042882 13 H 4.424733 5.410272 4.568447 2.091155 2.415632 14 C 1.554059 2.161442 2.171228 1.507697 2.195091 15 H 2.161442 2.403629 2.537037 2.130726 2.507676 16 H 2.171228 2.537037 3.059060 2.139848 3.072565 11 12 13 14 15 11 C 0.000000 12 H 1.074873 0.000000 13 H 1.073368 1.824855 0.000000 14 C 2.506859 2.768266 3.486744 0.000000 15 H 3.220129 3.549939 4.118495 1.086503 0.000000 16 H 2.642175 2.458648 3.712455 1.084767 1.751842 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): 5.3894600 2.3506122 1.8544883 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6815830505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000287 -0.000133 Rot= 1.000000 0.000000 -0.000269 0.000125 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691405370 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= 4.87D-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= 1.25D-03 9.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000115662 -0.000420704 0.000089063 2 1 0.000285266 -0.000025892 0.000165844 3 6 0.000129602 0.000340877 -0.000294296 4 1 -0.000287631 0.000028690 -0.000193427 5 1 0.000037073 0.000002507 -0.000013724 6 6 -0.000045876 -0.000026307 -0.000028194 7 1 -0.000011412 -0.000021902 0.000022603 8 1 -0.000034808 -0.000005056 -0.000022876 9 6 -0.000116220 -0.000339442 0.000263769 10 1 -0.000285390 -0.000143036 -0.000087434 11 6 -0.000129025 0.000444962 -0.000070462 12 1 0.000287775 0.000165906 0.000103103 13 1 -0.000037063 0.000012145 0.000006922 14 6 0.000045860 0.000004498 0.000038317 15 1 0.000011373 -0.000031414 0.000002145 16 1 0.000034815 0.000014167 0.000018647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444962 RMS 0.000165387 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394324571 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56827 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123712 -0.705531 -1.376979 2 1 0 -0.871346 -0.872401 -1.754854 3 6 0 0.945272 -1.723074 -1.232574 4 1 0 1.942911 -1.597464 -0.852624 5 1 0 0.654695 -2.725315 -1.483908 6 6 0 0.449866 0.726452 -1.035881 7 1 0 0.296246 1.349469 -1.912771 8 1 0 1.492717 0.814614 -0.750388 9 6 0 -0.123792 0.596441 1.427615 10 1 0 0.871275 0.776139 1.799535 11 6 0 -0.946661 -0.169667 2.111115 12 1 0 -1.944360 -0.377580 1.769367 13 1 0 -0.657153 -0.624986 3.038995 14 6 0 -0.448408 1.260634 0.113548 15 1 0 -0.293545 2.332341 0.203809 16 1 0 -1.491311 1.100748 -0.138653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.092840 3.042988 1.074906 0.000000 5 H 2.091149 2.415679 1.073356 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 2.768276 3.486744 7 H 2.130697 2.514938 3.213164 3.538338 4.112940 8 H 2.139540 3.073070 2.640465 2.455860 3.710988 9 C 3.101958 3.583915 3.687771 3.779414 4.485206 10 H 3.583915 4.288134 3.930041 3.717034 4.805006 11 C 3.687771 3.930041 4.144001 4.378582 4.692533 12 H 3.779414 3.717034 4.378582 4.844979 4.780245 13 H 4.485206 4.805006 4.692533 4.780245 5.156450 14 C 2.532745 2.866991 3.557654 3.849756 4.433564 15 H 3.449879 3.800077 4.477081 4.643399 5.415481 16 H 2.721102 2.624839 3.886846 4.425380 4.588444 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532745 3.449879 2.721102 0.000000 10 H 2.866991 3.800077 2.624839 1.077392 0.000000 11 C 3.557654 4.477081 3.886846 1.315753 2.072805 12 H 3.849756 4.643399 4.425380 2.092840 3.042988 13 H 4.433564 5.415481 4.588444 2.091149 2.415679 14 C 1.553523 2.160641 2.171010 1.507748 2.195189 15 H 2.160641 2.407031 2.530754 2.130697 2.514938 16 H 2.171010 2.530754 3.059496 2.139540 3.073070 11 12 13 14 15 11 C 0.000000 12 H 1.074906 0.000000 13 H 1.073356 1.824848 0.000000 14 C 2.506849 2.768276 3.486744 0.000000 15 H 3.213164 3.538338 4.112940 1.086593 0.000000 16 H 2.640465 2.455860 3.710988 1.084811 1.751783 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): 5.4344791 2.3248685 1.8441877 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5285286232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000293 -0.000136 Rot= 1.000000 0.000000 -0.000267 0.000124 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691470796 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= 4.86D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-08 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.04D-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 0.000122539 -0.000412027 0.000076663 2 1 0.000295919 -0.000021272 0.000155673 3 6 0.000101044 0.000340467 -0.000259540 4 1 -0.000299941 0.000024969 -0.000180083 5 1 0.000035938 0.000003646 -0.000011584 6 6 -0.000040468 -0.000021218 -0.000027053 7 1 -0.000009389 -0.000022172 0.000024187 8 1 -0.000036014 -0.000005583 -0.000021851 9 6 -0.000123080 -0.000324362 0.000265141 10 1 -0.000296032 -0.000132272 -0.000084404 11 6 -0.000100488 0.000418117 -0.000092567 12 1 0.000300072 0.000153298 0.000097339 13 1 -0.000035927 0.000011244 0.000004672 14 6 0.000040457 0.000006918 0.000033691 15 1 0.000009349 -0.000032796 0.000001327 16 1 0.000036019 0.000013042 0.000018389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418117 RMS 0.000161587 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427120386 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88257 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123763 -0.711508 -1.370458 2 1 0 -0.879877 -0.887137 -1.720614 3 6 0 0.959223 -1.721190 -1.252798 4 1 0 1.966079 -1.586729 -0.901164 5 1 0 0.671582 -2.725529 -1.499037 6 6 0 0.446377 0.723064 -1.036665 7 1 0 0.283975 1.342234 -1.914802 8 1 0 1.491126 0.816080 -0.759624 9 6 0 -0.123853 0.587602 1.427971 10 1 0 0.879770 0.740465 1.788694 11 6 0 -0.960598 -0.152988 2.122722 12 1 0 -1.967488 -0.333549 1.792487 13 1 0 -0.674032 -0.613549 3.048914 14 6 0 -0.444923 1.259042 0.116643 15 1 0 -0.281281 2.329208 0.210653 16 1 0 -1.489713 1.108747 -0.133810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.092935 3.043089 1.074935 0.000000 5 H 2.091152 2.415741 1.073344 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 2.768212 3.486732 7 H 2.130689 2.522371 3.206053 3.526438 4.107286 8 H 2.139235 3.073452 2.638916 2.453386 3.709632 9 C 3.095190 3.558092 3.700013 3.810564 4.491873 10 H 3.558092 4.249787 3.913659 3.719037 4.781802 11 C 3.700013 3.913659 4.187972 4.445778 4.732771 12 H 3.810564 3.719037 4.445778 4.929417 4.849781 13 H 4.491873 4.781802 4.732771 4.849782 5.191820 14 C 2.533366 2.858459 3.567741 3.866170 4.442275 15 H 3.451076 3.799077 4.481769 4.649873 5.420456 16 H 2.728723 2.621717 3.906144 4.449373 4.608330 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533366 3.451076 2.728723 0.000000 10 H 2.858459 3.799077 2.621717 1.077380 0.000000 11 C 3.567741 4.481769 3.906144 1.315787 2.072869 12 H 3.866170 4.649873 4.449373 2.092935 3.043089 13 H 4.442275 5.420456 4.608330 2.091152 2.415741 14 C 1.553000 2.159857 2.170794 1.507812 2.195333 15 H 2.159857 2.410641 2.524365 2.130689 2.522371 16 H 2.170794 2.524365 3.059853 2.139235 3.073452 11 12 13 14 15 11 C 0.000000 12 H 1.074935 0.000000 13 H 1.073344 1.824839 0.000000 14 C 2.506811 2.768212 3.486732 0.000000 15 H 3.206053 3.526438 4.107286 1.086679 0.000000 16 H 2.638916 2.453386 3.709632 1.084851 1.751710 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): 5.4821001 2.2996687 1.8338498 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3804433764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000299 -0.000139 Rot= 1.000000 0.000000 -0.000264 0.000122 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691528986 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= 4.85D-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= 1.31D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-15 1.01D-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 0.000129243 -0.000401245 0.000061587 2 1 0.000304329 -0.000016268 0.000143340 3 6 0.000069360 0.000338411 -0.000220973 4 1 -0.000310229 0.000020795 -0.000164529 5 1 0.000034058 0.000004571 -0.000009519 6 6 -0.000033836 -0.000015925 -0.000025024 7 1 -0.000007022 -0.000021897 0.000025249 8 1 -0.000036474 -0.000006078 -0.000020243 9 6 -0.000129762 -0.000305880 0.000266634 10 1 -0.000304428 -0.000119613 -0.000080269 11 6 -0.000068827 0.000387296 -0.000115874 12 1 0.000310346 0.000138712 0.000090492 13 1 -0.000034047 0.000010262 0.000002634 14 6 0.000033830 0.000008792 0.000028335 15 1 0.000006982 -0.000033427 0.000000431 16 1 0.000036478 0.000011494 0.000017729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401245 RMS 0.000157198 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468308467 at pt 344 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19687 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124227 -0.717587 -1.363847 2 1 0 -0.887095 -0.902222 -1.686091 3 6 0 0.972812 -1.719129 -1.273198 4 1 0 1.987950 -1.575542 -0.950069 5 1 0 0.688362 -2.725585 -1.514404 6 6 0 0.442981 0.719604 -1.037327 7 1 0 0.271810 1.334849 -1.916656 8 1 0 1.489496 0.817611 -0.768666 9 6 0 -0.124329 0.578630 1.428346 10 1 0 0.886950 0.704351 1.777936 11 6 0 -0.974173 -0.136060 2.134309 12 1 0 -1.989318 -0.288948 1.815497 13 1 0 -0.690803 -0.601827 3.058867 14 6 0 -0.441530 1.257310 0.119716 15 1 0 -0.269124 2.325841 0.217497 16 1 0 -1.488077 1.116639 -0.129142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529962 3.198784 3.514228 4.101517 8 H 2.138932 3.073708 2.637530 2.451233 3.708392 9 C 3.088414 3.531919 3.712379 3.841750 4.498675 10 H 3.531919 4.210439 3.897441 3.721844 4.758508 11 C 3.712379 3.897441 4.231780 4.512169 4.773129 12 H 3.841750 3.721844 4.512169 5.012220 4.918883 13 H 4.498675 4.758507 4.773130 4.918883 5.227547 14 C 2.534020 2.850096 3.577676 3.882250 4.450894 15 H 3.452221 3.798148 4.486242 4.656005 5.425234 16 H 2.736495 2.619364 3.925101 4.472642 4.628014 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534020 3.452221 2.736495 0.000000 10 H 2.850096 3.798149 2.619364 1.077360 0.000000 11 C 3.577676 4.486242 3.925101 1.315827 2.072938 12 H 3.882250 4.656005 4.472642 2.093027 3.043185 13 H 4.450894 5.425234 4.628014 2.091165 2.415821 14 C 1.552493 2.159091 2.170581 1.507891 2.195522 15 H 2.159091 2.414391 2.517941 2.130697 2.529962 16 H 2.170581 2.517941 3.060123 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824830 0.000000 14 C 2.506746 2.768075 3.486709 0.000000 15 H 3.198784 3.514228 4.101517 1.086758 0.000000 16 H 2.637530 2.451233 3.708392 1.084887 1.751621 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): 5.5326047 2.2748574 1.8234013 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2357126092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_irc60.chk" B after Tr= 0.000000 0.000304 -0.000141 Rot= 1.000000 0.000000 -0.000260 0.000120 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 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) = -231.691578762 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= 4.84D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.23D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000135453 -0.000388037 0.000043703 2 1 0.000310064 -0.000010953 0.000128853 3 6 0.000034006 0.000334656 -0.000177031 4 1 -0.000318156 0.000016246 -0.000146659 5 1 0.000031295 0.000005228 -0.000007372 6 6 -0.000025984 -0.000010116 -0.000022283 7 1 -0.000004347 -0.000020998 0.000025701 8 1 -0.000036114 -0.000006491 -0.000018065 9 6 -0.000135946 -0.000283686 0.000268087 10 1 -0.000310149 -0.000105110 -0.000074980 11 6 -0.000033503 0.000351267 -0.000141350 12 1 0.000318258 0.000122117 0.000082436 13 1 -0.000031285 0.000009043 0.000000747 14 6 0.000025984 0.000010458 0.000022124 15 1 0.000004308 -0.000033188 -0.000000550 16 1 0.000036117 0.000009564 0.000016638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388037 RMS 0.000152248 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 = 0.524138527 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51117 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 -0.00123 0.31435 3 -0.00465 0.62859 4 -0.00964 0.94282 5 -0.01551 1.25703 6 -0.02166 1.57123 7 -0.02766 1.88539 8 -0.03324 2.19951 9 -0.03821 2.51353 10 -0.04255 2.82743 11 -0.04629 3.14132 12 -0.04954 3.45534 13 -0.05239 3.76950 14 -0.05490 4.08373 15 -0.05712 4.39800 16 -0.05907 4.71228 17 -0.06079 5.02657 18 -0.06230 5.34086 19 -0.06363 5.65515 20 -0.06480 5.96944 21 -0.06583 6.28374 22 -0.06674 6.59804 23 -0.06753 6.91234 24 -0.06823 7.22666 25 -0.06883 7.54098 26 -0.06936 7.85531 27 -0.06980 8.16962 28 -0.07018 8.48391 29 -0.07050 8.79816 30 -0.07077 9.11236 31 -0.07098 9.42648 32 -0.07117 9.74052 33 -0.07132 10.05451 34 -0.07145 10.36853 35 -0.07156 10.68264 36 -0.07167 10.99683 37 -0.07176 11.31109 38 -0.07185 11.62537 39 -0.07193 11.93967 40 -0.07201 12.25397 41 -0.07208 12.56827 42 -0.07215 12.88257 43 -0.07221 13.19687 44 -0.07226 13.51117 -------------------------------------------------------------------------- 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 0.124227 -0.717587 -1.363847 2 1 0 -0.887095 -0.902222 -1.686091 3 6 0 0.972812 -1.719129 -1.273198 4 1 0 1.987950 -1.575542 -0.950069 5 1 0 0.688362 -2.725585 -1.514404 6 6 0 0.442981 0.719604 -1.037327 7 1 0 0.271810 1.334849 -1.916656 8 1 0 1.489496 0.817611 -0.768666 9 6 0 -0.124329 0.578630 1.428346 10 1 0 0.886950 0.704351 1.777936 11 6 0 -0.974173 -0.136060 2.134309 12 1 0 -1.989318 -0.288948 1.815497 13 1 0 -0.690803 -0.601827 3.058867 14 6 0 -0.441530 1.257310 0.119716 15 1 0 -0.269124 2.325841 0.217497 16 1 0 -1.488077 1.116639 -0.129142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.093027 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130697 2.529962 3.198784 3.514228 4.101517 8 H 2.138932 3.073708 2.637530 2.451233 3.708392 9 C 3.088414 3.531919 3.712379 3.841750 4.498675 10 H 3.531919 4.210439 3.897441 3.721844 4.758508 11 C 3.712379 3.897441 4.231780 4.512169 4.773129 12 H 3.841750 3.721844 4.512169 5.012220 4.918883 13 H 4.498675 4.758507 4.773130 4.918883 5.227547 14 C 2.534020 2.850096 3.577676 3.882250 4.450894 15 H 3.452221 3.798148 4.486242 4.656005 5.425234 16 H 2.736495 2.619364 3.925101 4.472642 4.628014 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534020 3.452221 2.736495 0.000000 10 H 2.850096 3.798149 2.619364 1.077360 0.000000 11 C 3.577676 4.486242 3.925101 1.315827 2.072938 12 H 3.882250 4.656005 4.472642 2.093027 3.043185 13 H 4.450894 5.425234 4.628014 2.091165 2.415821 14 C 1.552493 2.159091 2.170581 1.507891 2.195522 15 H 2.159091 2.414391 2.517941 2.130697 2.529962 16 H 2.170581 2.517941 3.060123 2.138932 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824830 0.000000 14 C 2.506746 2.768075 3.486709 0.000000 15 H 3.198784 3.514228 4.101517 1.086758 0.000000 16 H 2.637530 2.451233 3.708392 1.084887 1.751621 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): 5.5326047 2.2748574 1.8234013 ********************************************************************** 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 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 -0.054759 -0.051179 0.268845 2 H 0.398272 0.462424 -0.040426 0.002328 -0.002170 -0.041344 3 C 0.548311 -0.040426 5.185861 0.399826 0.396277 -0.078620 4 H -0.054759 0.002328 0.399826 0.471516 -0.021811 -0.002003 5 H -0.051179 -0.002170 0.396277 -0.021811 0.467699 0.002621 6 C 0.268845 -0.041344 -0.078620 -0.002003 0.002621 5.459646 7 H -0.048455 -0.000441 0.000915 0.000067 -0.000063 0.387635 8 H -0.049950 0.002264 0.001887 0.002350 0.000054 0.391173 9 C 0.001074 0.000144 0.000819 0.000060 0.000007 -0.091709 10 H 0.000144 0.000013 0.000025 0.000032 0.000000 -0.000211 11 C 0.000819 0.000025 -0.000011 0.000002 0.000009 0.000742 12 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 13 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 14 C -0.091709 -0.000211 0.000742 -0.000006 -0.000071 0.246644 15 H 0.003914 -0.000032 -0.000048 0.000000 0.000001 -0.044728 16 H -0.001501 0.001932 0.000118 0.000006 0.000000 -0.041275 7 8 9 10 11 12 1 C -0.048455 -0.049950 0.001074 0.000144 0.000819 0.000060 2 H -0.000441 0.002264 0.000144 0.000013 0.000025 0.000032 3 C 0.000915 0.001887 0.000819 0.000025 -0.000011 0.000002 4 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 5 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.000742 -0.000006 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.000048 0.000000 8 H -0.023300 0.500305 -0.001501 0.001932 0.000118 0.000006 9 C 0.003914 -0.001501 5.267897 0.398272 0.548311 -0.054759 10 H -0.000032 0.001932 0.398272 0.462424 -0.040426 0.002328 11 C -0.000048 0.000118 0.548311 -0.040426 5.185861 0.399826 12 H 0.000000 0.000006 -0.054759 0.002328 0.399826 0.471516 13 H 0.000001 0.000000 -0.051179 -0.002170 0.396277 -0.021811 14 C -0.044728 -0.041275 0.268845 -0.041344 -0.078620 -0.002003 15 H -0.001539 -0.000989 -0.048455 -0.000441 0.000915 0.000067 16 H -0.000989 0.002894 -0.049950 0.002264 0.001887 0.002350 13 14 15 16 1 C 0.000007 -0.091709 0.003914 -0.001501 2 H 0.000000 -0.000211 -0.000032 0.001932 3 C 0.000009 0.000742 -0.000048 0.000118 4 H 0.000000 -0.000006 0.000000 0.000006 5 H 0.000000 -0.000071 0.000001 0.000000 6 C -0.000071 0.246644 -0.044728 -0.041275 7 H 0.000001 -0.044728 -0.001539 -0.000989 8 H 0.000000 -0.041275 -0.000989 0.002894 9 C -0.051179 0.268845 -0.048455 -0.049950 10 H -0.002170 -0.041344 -0.000441 0.002264 11 C 0.396277 -0.078620 0.000915 0.001887 12 H -0.021811 -0.002003 0.000067 0.002350 13 H 0.467699 0.002621 -0.000063 0.000054 14 C 0.002621 5.459646 0.387635 0.391173 15 H -0.000063 0.387635 0.504489 -0.023300 16 H 0.000054 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.191791 2 H 0.217191 3 C -0.415687 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191791 10 H 0.217191 11 C -0.415687 12 H 0.202393 13 H 0.208624 14 C -0.457339 15 H 0.222574 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004669 6 C -0.020731 9 C 0.025401 11 C -0.004669 14 C -0.020731 APT charges: 1 1 C -0.480149 2 H 0.423357 3 C -0.903147 4 H 0.394905 5 H 0.595984 6 C -0.914512 7 H 0.501431 8 H 0.382130 9 C -0.480149 10 H 0.423357 11 C -0.903147 12 H 0.394905 13 H 0.595984 14 C -0.914512 15 H 0.501431 16 H 0.382130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056792 3 C 0.087743 6 C -0.030950 9 C -0.056792 11 C 0.087743 14 C -0.030950 Electronic spatial extent (au): = 723.6950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3293 Z= -0.1529 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9909 YY= -38.7417 ZZ= -40.7303 XY= 0.8056 XZ= 1.7374 YZ= -1.1785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8300 YY= 0.0793 ZZ= -1.9093 XY= 0.8056 XZ= 1.7374 YZ= -1.1785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -2.8224 ZZZ= 6.9981 XYY= 1.8627 XXY= -1.8755 XXZ= 0.8741 XZZ= -1.8641 YZZ= -2.7800 YYZ= -4.4013 XYZ= 1.5698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.2755 YYYY= -300.3470 ZZZZ= -520.0549 XXXY= 38.3021 XXXZ= 82.6084 YYYX= 36.5297 YYYZ= -49.0985 ZZZX= 96.4017 ZZZY= -81.0861 XXYY= -82.7883 XXZZ= -116.9612 YYZZ= -140.3526 XXYZ= -20.2556 YYXZ= 29.4910 ZZXY= 21.8803 N-N= 2.192357126092D+02 E-N=-9.767327199038D+02 KE= 2.312753306299D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.217 -0.013 49.515 -0.026 -6.549 38.447 This type of calculation cannot be archived. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 6 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:00:27 2015.