Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f) \Test 5_chair b) IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13798 1.42902 0.10814 H 0.19041 1.93461 1.05634 C -1.11204 1.05099 -0.36577 H -1.98981 1.51246 0.05177 H -1.21491 0.78026 -1.40024 C 1.28919 0.82002 -0.37545 H 1.33005 0.53594 -1.41067 H 2.2421 1.10577 0.03452 C -0.13798 -1.42902 -0.10814 H -0.19041 -1.93461 -1.05634 C 1.11204 -1.05099 0.36577 H 1.98981 -1.51246 -0.05177 H 1.21491 -0.78026 1.40024 C -1.28919 -0.82002 0.37545 H -1.33005 -0.53594 1.41067 H -2.2421 -1.10577 -0.03452 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 0.137979 1.429020 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429020 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121225 0.000000 4 H 2.130172 2.437368 1.076003 0.000000 5 H 2.127532 3.056510 1.074240 1.801366 0.000000 6 C 1.389256 2.121243 2.412335 3.378440 2.705972 7 H 2.127302 3.056342 2.705715 3.756835 2.556680 8 H 2.130080 2.437320 3.378388 4.251444 3.757045 9 C 2.879465 3.574616 2.676867 3.479537 2.776725 10 H 3.574616 4.424858 3.200015 4.043276 2.922049 11 C 2.676867 3.200015 3.146429 4.036258 3.447746 12 H 3.479537 4.043276 4.036258 4.999830 4.164753 13 H 2.776725 2.922049 3.447746 4.164753 4.022670 14 C 2.677021 3.200130 2.020263 2.456850 2.391541 15 H 2.777185 2.922494 2.391991 2.545163 3.105935 16 H 3.479985 4.043641 2.457312 2.631777 2.545078 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.075995 1.801420 0.000000 9 C 2.677021 2.777185 3.479985 0.000000 10 H 3.200130 2.922494 4.043641 1.075856 0.000000 11 C 2.020263 2.391991 2.457312 1.389262 2.121225 12 H 2.456850 2.545163 2.631777 2.130172 2.437368 13 H 2.391541 3.105935 2.545078 2.127532 3.056510 14 C 3.146686 3.448083 4.036698 1.389256 2.121243 15 H 3.448083 4.023061 4.165246 2.127302 3.056342 16 H 4.036698 4.165246 5.000376 2.130080 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.076003 0.000000 13 H 1.074240 1.801366 0.000000 14 C 2.412335 3.378440 2.705972 0.000000 15 H 2.705715 3.756835 2.556680 1.074268 0.000000 16 H 3.378388 4.251444 3.757045 1.075995 1.801420 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): 4.5909548 4.0335277 2.4714644 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588545080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619322278 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= 6.95D-02 1.24D-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= 3.88D-03 2.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 1.19D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 7.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-12 4.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03225 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76464 -0.74762 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50796 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14408 0.20681 0.28001 0.28798 0.30968 Alpha virt. eigenvalues -- 0.32791 0.33096 0.34120 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53025 0.53986 Alpha virt. eigenvalues -- 0.57305 0.57359 0.88001 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93598 0.97950 0.98266 1.06949 1.07130 Alpha virt. eigenvalues -- 1.07496 1.09164 1.12139 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29579 1.31540 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41961 1.43378 Alpha virt. eigenvalues -- 1.45965 1.48839 1.61274 1.62712 1.67685 Alpha virt. eigenvalues -- 1.77733 1.95856 2.00031 2.28259 2.30797 Alpha virt. eigenvalues -- 2.75398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303657 0.407698 0.438469 -0.044482 -0.049682 0.438391 2 H 0.407698 0.468723 -0.042382 -0.002379 0.002273 -0.042382 3 C 0.438469 -0.042382 5.373157 0.387631 0.397079 -0.112848 4 H -0.044482 -0.002379 0.387631 0.471803 -0.024090 0.003386 5 H -0.049682 0.002273 0.397079 -0.024090 0.474368 0.000558 6 C 0.438391 -0.042382 -0.112848 0.003386 0.000558 5.373233 7 H -0.049723 0.002274 0.000554 -0.000042 0.001852 0.397079 8 H -0.044492 -0.002381 0.003387 -0.000062 -0.000042 0.387640 9 C -0.052589 0.000009 -0.055802 0.001085 -0.006399 -0.055776 10 H 0.000009 0.000004 0.000218 -0.000016 0.000397 0.000217 11 C -0.055802 0.000218 -0.018461 0.000187 0.000461 0.093324 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006399 0.000397 0.000461 -0.000011 -0.000005 -0.021045 14 C -0.055776 0.000217 0.093324 -0.010557 -0.021045 -0.018448 15 H -0.006391 0.000397 -0.021023 -0.000565 0.000961 0.000461 16 H 0.001084 -0.000016 -0.010546 -0.000291 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049723 -0.044492 -0.052589 0.000009 -0.055802 0.001085 2 H 0.002274 -0.002381 0.000009 0.000004 0.000218 -0.000016 3 C 0.000554 0.003387 -0.055802 0.000218 -0.018461 0.000187 4 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006399 0.000397 0.000461 -0.000011 6 C 0.397079 0.387640 -0.055776 0.000217 0.093324 -0.010557 7 H 0.474402 -0.024087 -0.006391 0.000397 -0.021023 -0.000565 8 H -0.024087 0.471813 0.001084 -0.000016 -0.010546 -0.000291 9 C -0.006391 0.001084 5.303657 0.407698 0.438469 -0.044482 10 H 0.000397 -0.000016 0.407698 0.468723 -0.042382 -0.002379 11 C -0.021023 -0.010546 0.438469 -0.042382 5.373157 0.387631 12 H -0.000565 -0.000291 -0.044482 -0.002379 0.387631 0.471803 13 H 0.000961 -0.000564 -0.049682 0.002273 0.397079 -0.024090 14 C 0.000461 0.000187 0.438391 -0.042382 -0.112848 0.003386 15 H -0.000005 -0.000011 -0.049723 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044492 -0.002381 0.003387 -0.000062 13 14 15 16 1 C -0.006399 -0.055776 -0.006391 0.001084 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000461 0.093324 -0.021023 -0.010546 4 H -0.000011 -0.010557 -0.000565 -0.000291 5 H -0.000005 -0.021045 0.000961 -0.000564 6 C -0.021045 -0.018448 0.000461 0.000187 7 H 0.000961 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049682 0.438391 -0.049723 -0.044492 10 H 0.002273 -0.042382 0.002274 -0.002381 11 C 0.397079 -0.112848 0.000554 0.003387 12 H -0.024090 0.003386 -0.000042 -0.000062 13 H 0.474368 0.000558 0.001852 -0.000042 14 C 0.000558 5.373233 0.397079 0.387640 15 H 0.001852 0.397079 0.474402 -0.024087 16 H -0.000042 0.387640 -0.024087 0.471813 Mulliken charges: 1 1 C -0.225059 2 H 0.207346 3 C -0.433405 4 H 0.218403 5 H 0.223887 6 C -0.433420 7 H 0.223866 8 H 0.218382 9 C -0.225059 10 H 0.207346 11 C -0.433405 12 H 0.218403 13 H 0.223887 14 C -0.433420 15 H 0.223866 16 H 0.218382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 3 C 0.008885 6 C 0.008828 9 C -0.017713 11 C 0.008885 14 C 0.008828 APT charges: 1 1 C -0.373741 2 H 0.467597 3 C -0.980275 4 H 0.531824 5 H 0.401529 6 C -0.980416 7 H 0.401546 8 H 0.531935 9 C -0.373741 10 H 0.467597 11 C -0.980275 12 H 0.531824 13 H 0.401529 14 C -0.980416 15 H 0.401546 16 H 0.531935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093857 3 C -0.046922 6 C -0.046934 9 C 0.093857 11 C -0.046922 14 C -0.046934 Electronic spatial extent (au): = 569.9049 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= -35.7143 YY= -43.7178 ZZ= -37.4614 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2501 YY= -4.7533 ZZ= 1.5031 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 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= -308.5987 YYYY= -392.2207 ZZZZ= -91.5697 XXXY= -1.9970 XXXZ= 2.9631 YYYX= -5.8871 YYYZ= 33.7736 ZZZX= 2.2856 ZZZY= 18.7200 XXYY= -110.3237 XXZZ= -70.4215 YYZZ= -76.5317 XXYZ= 8.9445 YYXZ= 1.6739 ZZXY= -0.5918 N-N= 2.317588545080D+02 E-N=-1.001858423277D+03 KE= 2.312268126571D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.155 -0.338 65.407 0.388 5.067 44.374 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 -0.000032275 -0.000054305 0.000026640 2 1 -0.000002891 -0.000011092 0.000001950 3 6 -0.000090385 -0.000032711 -0.000035397 4 1 0.000012171 0.000018959 -0.000002341 5 1 0.000043524 0.000041195 -0.000012043 6 6 0.000020153 0.000018533 -0.000109388 7 1 -0.000008575 0.000004064 0.000016577 8 1 0.000004653 -0.000020321 0.000012117 9 6 0.000032275 0.000054305 -0.000026640 10 1 0.000002891 0.000011092 -0.000001950 11 6 0.000090385 0.000032711 0.000035397 12 1 -0.000012171 -0.000018959 0.000002341 13 1 -0.000043524 -0.000041195 0.000012043 14 6 -0.000020153 -0.000018533 0.000109388 15 1 0.000008575 -0.000004064 -0.000016577 16 1 -0.000004653 0.000020321 -0.000012117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109388 RMS 0.000037215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3143 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131075 1.429686 0.108167 2 1 0 0.187556 1.934890 1.056355 3 6 0 -1.106468 1.072782 -0.371681 4 1 0 -1.990889 1.512746 0.053938 5 1 0 -1.213475 0.769924 -1.396191 6 6 0 1.290551 0.797558 -0.369573 7 1 0 1.333385 0.545809 -1.414723 8 1 0 2.240962 1.105684 0.032362 9 6 0 -0.144884 -1.428353 -0.108112 10 1 0 -0.193270 -1.934333 -1.056334 11 6 0 1.117612 -1.029197 0.359868 12 1 0 1.988732 -1.512184 -0.049596 13 1 0 1.216339 -0.790592 1.404285 14 6 0 -1.287834 -0.842477 0.381327 15 1 0 -1.326716 -0.526066 1.406618 16 1 0 -2.243241 -1.105857 -0.036674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.374462 2.111165 0.000000 4 H 2.124281 2.434886 1.075602 0.000000 5 H 2.122779 3.055326 1.073683 1.805279 0.000000 6 C 1.404352 2.131523 2.412769 3.385071 2.706446 7 H 2.132131 3.057564 2.705277 3.760683 2.556769 8 H 2.135966 2.439799 3.371887 4.251439 3.753216 9 C 2.879465 3.574620 2.692544 3.476214 2.762871 10 H 3.574617 4.424858 3.216430 4.043079 2.910210 11 C 2.661337 3.183694 3.146429 4.027139 3.428490 12 H 3.482869 4.043474 4.045498 4.999830 4.156376 13 H 2.790583 2.933889 3.467226 4.173142 4.022670 14 C 2.692701 3.216552 2.065946 2.479626 2.401028 15 H 2.763349 2.910672 2.401494 2.535276 3.090008 16 H 3.476684 4.043468 2.480111 2.632294 2.535204 6 7 8 9 10 6 C 0.000000 7 H 1.075895 0.000000 8 H 1.076928 1.797557 0.000000 9 C 2.661488 2.791027 3.483294 0.000000 10 H 3.183802 2.934319 4.043816 1.075863 0.000000 11 C 1.974595 2.382515 2.434521 1.404360 2.131505 12 H 2.434081 2.555071 2.631267 2.136064 2.439850 13 H 2.382079 3.121934 2.554974 2.132372 3.057742 14 C 3.146686 3.467553 4.045925 1.374458 2.111182 15 H 3.428837 4.023061 4.156864 2.122559 3.055167 16 H 4.027592 4.173640 5.000376 2.124196 2.434842 11 12 13 14 15 11 C 0.000000 12 H 1.076934 0.000000 13 H 1.075865 1.797513 0.000000 14 C 2.412778 3.371956 2.705553 0.000000 15 H 2.706209 3.753023 2.556777 1.073708 0.000000 16 H 3.385034 4.251454 3.760910 1.075591 1.805344 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): 4.5908616 4.0326948 2.4711356 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576781344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000013 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620547358 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= 6.87D-02 1.22D-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= 3.81D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-12 4.26D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -0.003557753 0.000388017 0.000383062 2 1 -0.000130710 0.000049550 -0.000018371 3 6 0.002284472 0.011996450 -0.003704379 4 1 0.000107567 0.000070631 0.000001162 5 1 0.000164004 -0.000403305 0.000541140 6 6 0.001168758 -0.012556408 0.002914908 7 1 0.000099865 0.000422860 0.000219601 8 1 -0.000190636 -0.000027039 -0.000150840 9 6 -0.003516178 0.000294639 -0.000354769 10 1 -0.000133975 -0.000023740 0.000019339 11 6 0.003593634 0.012160818 -0.003008229 12 1 -0.000201234 0.000023796 0.000167226 13 1 -0.000018361 -0.000473389 -0.000191129 14 6 0.000045540 -0.012283435 0.003767636 15 1 0.000206561 0.000409911 -0.000570197 16 1 0.000078447 -0.000049355 -0.000016160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012556408 RMS 0.003798441 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 = 0.000006098 at pt 1 Maximum DWI gradient std dev = 0.024396140 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.31424 # 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 0.124556 1.430229 0.108682 2 1 0 0.185028 1.936392 1.056069 3 6 0 -1.101760 1.094649 -0.377799 4 1 0 -1.991529 1.515548 0.054569 5 1 0 -1.211482 0.759346 -1.390942 6 6 0 1.292274 0.774949 -0.363641 7 1 0 1.336018 0.553387 -1.416737 8 1 0 2.239626 1.105739 0.029741 9 6 0 -0.151333 -1.427646 -0.108575 10 1 0 -0.196036 -1.935324 -1.056026 11 6 0 1.123631 -1.007309 0.353865 12 1 0 1.987370 -1.512368 -0.046801 13 1 0 1.217237 -0.798932 1.406412 14 6 0 -1.287274 -0.864877 0.387464 15 1 0 -1.322964 -0.515612 1.401216 16 1 0 -2.244395 -1.108113 -0.037455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361296 2.102459 0.000000 4 H 2.118495 2.432593 1.075075 0.000000 5 H 2.117535 3.053448 1.072812 1.808263 0.000000 6 C 1.419876 2.142551 2.415328 3.392160 2.706361 7 H 2.136211 3.058146 2.704648 3.763385 2.555943 8 H 2.141273 2.442275 3.366166 4.251027 3.748130 9 C 2.879369 3.575792 2.708832 3.474957 2.747967 10 H 3.575790 4.426776 3.234358 4.045459 2.899061 11 C 2.645724 3.168508 3.147368 4.019777 3.408545 12 H 3.486134 4.044590 4.055715 5.001018 4.147295 13 H 2.801288 2.944519 3.485227 4.180965 4.018968 14 C 2.708965 3.234473 2.111820 2.504638 2.409683 15 H 2.748136 2.899223 2.409723 2.527062 3.071497 16 H 3.475121 4.045603 2.504718 2.637424 2.527102 6 7 8 9 10 6 C 0.000000 7 H 1.077040 0.000000 8 H 1.077797 1.792735 0.000000 9 C 2.645843 2.801428 3.486238 0.000000 10 H 3.168603 2.944654 4.044676 1.075825 0.000000 11 C 1.928652 2.369792 2.411529 1.419883 2.142552 12 H 2.411506 2.562875 2.631344 2.141272 2.442271 13 H 2.369772 3.132579 2.562865 2.136223 3.058158 14 C 3.147579 3.485438 4.055899 1.361296 2.102457 15 H 3.408774 4.019180 4.147502 2.117544 3.053455 16 H 4.019994 4.181192 5.001210 2.118507 2.432600 11 12 13 14 15 11 C 0.000000 12 H 1.077804 0.000000 13 H 1.077051 1.792742 0.000000 14 C 2.415343 3.366174 2.704659 0.000000 15 H 2.706389 3.748145 2.555958 1.072824 0.000000 16 H 3.392181 4.251041 3.763408 1.075082 1.808277 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): 4.5883366 4.0304725 2.4693986 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7415504587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000010 0.000001 0.000000 Rot= 1.000000 0.000040 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623966483 A.U. after 10 cycles NFock= 10 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=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= 6.66D-02 1.16D-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= 3.62D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 1.09D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-12 3.61D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005598983 0.000604060 0.000725159 2 1 -0.000198048 0.000169924 -0.000049101 3 6 0.003947553 0.021792946 -0.006622495 4 1 0.000049746 0.000345885 -0.000048179 5 1 0.000186797 -0.000763913 0.000756236 6 6 0.001673431 -0.022597711 0.005996972 7 1 0.000185804 0.000538331 0.000157037 8 1 -0.000260641 -0.000092120 -0.000235691 9 6 -0.005608124 0.000476876 -0.000679250 10 1 -0.000226427 -0.000129132 0.000050540 11 6 0.005918492 0.021855252 -0.006020866 12 1 -0.000240071 0.000140508 0.000240347 13 1 0.000077167 -0.000566837 -0.000165528 14 6 -0.000218935 -0.022142517 0.006614056 15 1 0.000323887 0.000714884 -0.000767469 16 1 -0.000011648 -0.000346435 0.000048233 ------------------------------------------------------------------- Cartesian Forces: Max 0.022597711 RMS 0.006823585 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 = 0.000017057 at pt 18 Maximum DWI gradient std dev = 0.017237034 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.62837 # 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 0.119002 1.430760 0.109405 2 1 0 0.183104 1.938934 1.055420 3 6 0 -1.097728 1.116711 -0.384205 4 1 0 -1.991819 1.521392 0.053752 5 1 0 -1.209780 0.749521 -1.385216 6 6 0 1.293795 0.752217 -0.357309 7 1 0 1.338165 0.558487 -1.417098 8 1 0 2.237954 1.104470 0.027555 9 6 0 -0.156885 -1.427107 -0.109252 10 1 0 -0.198402 -1.937453 -1.055359 11 6 0 1.129415 -0.985290 0.347506 12 1 0 1.985989 -1.510817 -0.044595 13 1 0 1.218372 -0.804359 1.406752 14 6 0 -1.287461 -0.887301 0.393854 15 1 0 -1.319458 -0.506268 1.395452 16 1 0 -2.245771 -1.113783 -0.036636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350077 2.095018 0.000000 4 H 2.113498 2.430632 1.074696 0.000000 5 H 2.112733 3.051481 1.072104 1.810524 0.000000 6 C 1.434706 2.153540 2.419289 3.399391 2.706379 7 H 2.139493 3.058291 2.704081 3.765551 2.555296 8 H 2.145489 2.444431 3.361022 4.250352 3.742831 9 C 2.879467 3.578029 2.726131 3.476665 2.733932 10 H 3.578027 4.430272 3.253790 4.050935 2.889900 11 C 2.629624 3.154003 3.148646 4.013957 3.388765 12 H 3.487439 4.044899 4.065531 5.002691 4.137551 13 H 2.808466 2.953113 3.501765 4.188682 4.013173 14 C 2.726253 3.253895 2.158109 2.532506 2.418742 15 H 2.734073 2.890039 2.418760 2.522624 3.053056 16 H 3.476806 4.051062 2.532570 2.648926 2.522667 6 7 8 9 10 6 C 0.000000 7 H 1.078263 0.000000 8 H 1.078722 1.787384 0.000000 9 C 2.629726 2.808597 3.487529 0.000000 10 H 3.154085 2.953237 4.044977 1.075776 0.000000 11 C 1.882210 2.353859 2.387116 1.434712 2.153542 12 H 2.387099 2.566215 2.628387 2.145483 2.444428 13 H 2.353833 3.137807 2.566196 2.139490 3.058291 14 C 3.148833 3.501966 4.065696 1.350078 2.095015 15 H 3.388959 4.013365 4.137728 2.112737 3.051480 16 H 4.014139 4.188885 5.002855 2.113502 2.430627 11 12 13 14 15 11 C 0.000000 12 H 1.078721 0.000000 13 H 1.078264 1.787380 0.000000 14 C 2.419306 3.361025 2.704079 0.000000 15 H 2.706406 3.742837 2.555302 1.072104 0.000000 16 H 3.399406 4.250352 3.765555 1.074697 1.810527 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): 4.5849696 4.0264461 2.4665352 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7192463485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000011 0.000001 0.000000 Rot= 1.000000 0.000069 -0.000006 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628956348 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= 6.39D-02 1.07D-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= 3.37D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-12 3.36D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005977161 0.000597609 0.001207935 2 1 -0.000173195 0.000317743 -0.000092156 3 6 0.004257982 0.028132051 -0.008783413 4 1 0.000048513 0.000858457 -0.000229461 5 1 0.000216409 -0.000844406 0.000877544 6 6 0.001758564 -0.028892535 0.008173848 7 1 0.000186277 0.000373462 0.000254213 8 1 -0.000302272 -0.000290345 -0.000225899 9 6 -0.005984467 0.000555609 -0.001159809 10 1 -0.000229641 -0.000278780 0.000093742 11 6 0.007178515 0.028022655 -0.008208253 12 1 -0.000239050 0.000340929 0.000228734 13 1 0.000109892 -0.000403177 -0.000255069 14 6 -0.001103911 -0.028427447 0.008769116 15 1 0.000366914 0.000789825 -0.000880566 16 1 -0.000113369 -0.000851651 0.000229493 ------------------------------------------------------------------- Cartesian Forces: Max 0.028892535 RMS 0.008735288 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 = 0.000017493 at pt 28 Maximum DWI gradient std dev = 0.010877405 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.94250 # 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 0.114547 1.431136 0.110384 2 1 0 0.182038 1.942370 1.054458 3 6 0 -1.094447 1.138985 -0.390978 4 1 0 -1.991674 1.531548 0.050924 5 1 0 -1.208210 0.741506 -1.379537 6 6 0 1.294976 0.729572 -0.350656 7 1 0 1.339682 0.560561 -1.415830 8 1 0 2.236070 1.101168 0.026055 9 6 0 -0.161333 -1.426625 -0.110196 10 1 0 -0.200094 -1.940622 -1.054386 11 6 0 1.134845 -0.963288 0.340828 12 1 0 1.984785 -1.507229 -0.043079 13 1 0 1.219459 -0.806693 1.405476 14 6 0 -1.288428 -0.909792 0.400616 15 1 0 -1.316429 -0.498682 1.389750 16 1 0 -2.247536 -1.123781 -0.033802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341038 2.089049 0.000000 4 H 2.109451 2.429172 1.074429 0.000000 5 H 2.108350 3.049458 1.071532 1.812236 0.000000 6 C 1.448504 2.164222 2.424580 3.406831 2.706414 7 H 2.142005 3.058080 2.703679 3.767242 2.554567 8 H 2.148685 2.446279 3.356738 4.249666 3.737393 9 C 2.879508 3.581124 2.744430 3.482369 2.721759 10 H 3.581123 4.435186 3.274745 4.060472 2.883718 11 C 2.612926 3.140058 3.150371 4.010408 3.369849 12 H 3.486449 4.044035 4.074942 5.005519 4.127728 13 H 2.811757 2.959190 3.516686 4.196851 4.005845 14 C 2.744544 3.274845 2.204936 2.564563 2.429437 15 H 2.721887 2.883845 2.429450 2.523935 3.036236 16 H 3.482503 4.060594 2.564624 2.668973 2.523984 6 7 8 9 10 6 C 0.000000 7 H 1.079424 0.000000 8 H 1.079654 1.781796 0.000000 9 C 2.613014 2.811874 3.486523 0.000000 10 H 3.140128 2.959302 4.044099 1.075728 0.000000 11 C 1.835638 2.334506 2.360880 1.448510 2.164224 12 H 2.360872 2.564441 2.621384 2.148680 2.446277 13 H 2.334484 3.137452 2.564416 2.142000 3.058079 14 C 3.150540 3.516870 4.075087 1.341039 2.089046 15 H 3.370024 4.006021 4.127884 2.108355 3.049458 16 H 4.010574 4.197040 5.005667 2.109453 2.429164 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079425 1.781792 0.000000 14 C 2.424600 3.356742 2.703677 0.000000 15 H 2.706444 3.737402 2.554574 1.071532 0.000000 16 H 3.406847 4.249665 3.767243 1.074430 1.812239 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): 4.5807520 4.0202712 2.4625345 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6863129255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000005 0.000000 0.000000 Rot= 1.000000 0.000096 -0.000009 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634819499 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= 6.12D-02 9.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-07 9.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 3.25D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.005120552 0.000394452 0.001646135 2 1 -0.000069419 0.000453160 -0.000138886 3 6 0.003820522 0.031249079 -0.010084579 4 1 0.000075464 0.001513989 -0.000493045 5 1 0.000196902 -0.000693520 0.000879659 6 6 0.001374840 -0.031398907 0.009405622 7 1 0.000129922 0.000038596 0.000394941 8 1 -0.000318187 -0.000566413 -0.000150234 9 6 -0.005109737 0.000592217 -0.001605143 10 1 -0.000153159 -0.000431538 0.000139745 11 6 0.007268284 0.030558155 -0.009438412 12 1 -0.000202745 0.000615498 0.000152673 13 1 0.000117457 -0.000063257 -0.000395704 14 6 -0.002118620 -0.031405544 0.010075778 15 1 0.000319019 0.000644924 -0.000882181 16 1 -0.000209991 -0.001500894 0.000493631 ------------------------------------------------------------------- Cartesian Forces: Max 0.031405544 RMS 0.009579238 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 = 0.000014755 at pt 33 Maximum DWI gradient std dev = 0.007879943 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 1.25661 # 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 0.111205 1.431311 0.111591 2 1 0 0.182075 1.946661 1.053138 3 6 0 -1.091802 1.161525 -0.398109 4 1 0 -1.990964 1.546910 0.045779 5 1 0 -1.206994 0.735887 -1.374232 6 6 0 1.295711 0.707348 -0.343788 7 1 0 1.340499 0.559525 -1.413144 8 1 0 2.234084 1.095601 0.025355 9 6 0 -0.164654 -1.426157 -0.111376 10 1 0 -0.200863 -1.944841 -1.053064 11 6 0 1.139753 -0.941613 0.333937 12 1 0 1.983905 -1.501394 -0.042365 13 1 0 1.220441 -0.805837 1.402786 14 6 0 -1.290066 -0.932424 0.407742 15 1 0 -1.314202 -0.493387 1.384429 16 1 0 -2.249722 -1.139000 -0.028651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334093 2.084543 0.000000 4 H 2.106374 2.428307 1.074267 0.000000 5 H 2.104503 3.047558 1.071098 1.813504 0.000000 6 C 1.461009 2.174278 2.430935 3.414507 2.706688 7 H 2.143827 3.057555 2.703478 3.768559 2.553887 8 H 2.150989 2.447730 3.353384 4.249133 3.732191 9 C 2.879399 3.584999 2.763679 3.492740 2.712142 10 H 3.584998 4.441454 3.297309 4.074830 2.881276 11 C 2.595788 3.126743 3.152606 4.009635 3.352472 12 H 3.483026 4.041758 4.083831 5.009942 4.118390 13 H 2.811124 2.962550 3.529902 4.205949 3.997647 14 C 2.763785 3.297403 2.252405 2.601802 2.442457 15 H 2.712262 2.881395 2.442466 2.532351 3.022055 16 H 3.492870 4.074949 2.601864 2.699372 2.532404 6 7 8 9 10 6 C 0.000000 7 H 1.080454 0.000000 8 H 1.080533 1.776274 0.000000 9 C 2.595866 2.811231 3.483088 0.000000 10 H 3.126805 2.962651 4.041811 1.075695 0.000000 11 C 1.789610 2.312144 2.333029 1.461015 2.174279 12 H 2.333025 2.557420 2.609896 2.150984 2.447728 13 H 2.312122 3.131787 2.557392 2.143822 3.057553 14 C 3.152759 3.530073 4.083961 1.334095 2.084539 15 H 3.352632 3.997809 4.118531 2.104508 3.047558 16 H 4.009788 4.206126 5.010077 2.106374 2.428296 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.080455 1.776270 0.000000 14 C 2.430957 3.353388 2.703476 0.000000 15 H 2.706720 3.732201 2.553894 1.071099 0.000000 16 H 3.414524 4.249132 3.768559 1.074268 1.813507 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): 4.5761572 4.0112290 2.4573256 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6406078295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000003 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000012 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640968537 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= 5.88D-02 8.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 8.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-12 3.10D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003724487 0.000090893 0.001921860 2 1 0.000078128 0.000553932 -0.000186104 3 6 0.003183414 0.031928899 -0.010587116 4 1 0.000135179 0.002192748 -0.000775771 5 1 0.000133229 -0.000392586 0.000790364 6 6 0.000691037 -0.030700412 0.009665311 7 1 0.000046784 -0.000318562 0.000505660 8 1 -0.000304964 -0.000828378 -0.000050606 9 6 -0.003684603 0.000624155 -0.001892358 10 1 -0.000027156 -0.000558644 0.000185857 11 6 0.006460453 0.030004298 -0.009692043 12 1 -0.000140671 0.000870479 0.000052551 13 1 0.000103076 0.000303381 -0.000506028 14 6 -0.002870636 -0.031952642 0.010583977 15 1 0.000199827 0.000361340 -0.000792025 16 1 -0.000278611 -0.002178902 0.000776473 ------------------------------------------------------------------- Cartesian Forces: Max 0.031952642 RMS 0.009580576 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= -0.0033242645 Current lowest Hessian eigenvalue = 0.0004333350 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011621 at pt 45 Maximum DWI gradient std dev = 0.006451176 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 1.57070 # 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 0.108888 1.431276 0.112969 2 1 0 0.183408 1.951757 1.051394 3 6 0 -1.089585 1.184466 -0.405569 4 1 0 -1.989456 1.568198 0.038138 5 1 0 -1.206362 0.733127 -1.369549 6 6 0 1.295924 0.686014 -0.336908 7 1 0 1.340570 0.555710 -1.409416 8 1 0 2.232098 1.087942 0.025403 9 6 0 -0.166930 -1.425679 -0.112736 10 1 0 -0.200510 -1.950097 -1.051327 11 6 0 1.143979 -0.920712 0.327042 12 1 0 1.983419 -1.493503 -0.042402 13 1 0 1.221212 -0.802109 1.399056 14 6 0 -1.292198 -0.955369 0.415200 15 1 0 -1.313088 -0.490789 1.379736 16 1 0 -2.252235 -1.160191 -0.021005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328960 2.081342 0.000000 4 H 2.104138 2.427991 1.074196 0.000000 5 H 2.101227 3.045896 1.070794 1.814432 0.000000 6 C 1.472026 2.183387 2.437995 3.422373 2.707397 7 H 2.145067 3.056723 2.703460 3.769565 2.553415 8 H 2.152572 2.448666 3.350915 4.248803 3.727571 9 C 2.879099 3.589569 2.783864 3.508229 2.705631 10 H 3.589568 4.448965 3.321587 4.094589 2.883174 11 C 2.578583 3.114235 3.155519 4.012052 3.337320 12 H 3.477404 4.038099 4.092280 5.016397 4.110219 13 H 2.807008 2.963390 3.541600 4.216497 3.989390 14 C 2.783965 3.321677 2.300784 2.645134 2.458397 15 H 2.705744 2.883286 2.458403 2.548880 3.011300 16 H 3.508355 4.094706 2.645196 2.741653 2.548936 6 7 8 9 10 6 C 0.000000 7 H 1.081317 0.000000 8 H 1.081313 1.771101 0.000000 9 C 2.578651 2.807105 3.477457 0.000000 10 H 3.114288 2.963481 4.038145 1.075683 0.000000 11 C 1.745132 2.287740 2.304275 1.472032 2.183388 12 H 2.304274 2.545831 2.594282 2.152567 2.448664 13 H 2.287720 3.121768 2.545802 2.145062 3.056722 14 C 3.155659 3.541758 4.092399 1.328961 2.081338 15 H 3.337466 3.989540 4.110347 2.101231 3.045896 16 H 4.012194 4.216663 5.016523 2.104138 2.427980 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081317 1.771098 0.000000 14 C 2.438018 3.350919 2.703459 0.000000 15 H 2.707430 3.727583 2.553423 1.070795 0.000000 16 H 3.422390 4.248802 3.769566 1.074196 1.814435 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): 4.5718375 3.9981427 2.4507200 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5774190800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000016 -0.000002 0.000000 Rot= 1.000000 0.000151 -0.000015 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646973876 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= 5.68D-02 7.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-07 7.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 7.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-12 2.95D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 2.20D-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 -0.002317465 -0.000172644 0.001987315 2 1 0.000232266 0.000611885 -0.000230185 3 6 0.002686052 0.031002818 -0.010432749 4 1 0.000230246 0.002785078 -0.001021922 5 1 0.000041056 -0.000032767 0.000647357 6 6 -0.000079385 -0.027544020 0.009006786 7 1 -0.000040280 -0.000581060 0.000544437 8 1 -0.000269998 -0.000988824 0.000030293 9 6 -0.002254437 0.000614364 -0.001969332 10 1 0.000113432 -0.000644979 0.000228744 11 6 0.005106465 0.027053415 -0.009024992 12 1 -0.000076459 0.001021586 -0.000028878 13 1 0.000067317 0.000577734 -0.000544329 14 6 -0.003184363 -0.030949335 0.010433073 15 1 0.000041849 0.000025406 -0.000647932 16 1 -0.000296294 -0.002778657 0.001022315 ------------------------------------------------------------------- Cartesian Forces: Max 0.031002818 RMS 0.008984793 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 = 0.000008708 at pt 33 Maximum DWI gradient std dev = 0.005512716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 1.88476 # 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 0.107463 1.431096 0.114440 2 1 0 0.186159 1.957615 1.049158 3 6 0 -1.087543 1.208047 -0.413333 4 1 0 -1.986808 1.595973 0.027943 5 1 0 -1.206518 0.733591 -1.365664 6 6 0 1.295581 0.666194 -0.330330 7 1 0 1.339855 0.549826 -1.405145 8 1 0 2.230179 1.078796 0.025964 9 6 0 -0.168304 -1.425228 -0.114196 10 1 0 -0.198906 -1.956373 -1.049110 11 6 0 1.147372 -0.901190 0.320453 12 1 0 1.983277 -1.484163 -0.042955 13 1 0 1.221602 -0.796200 1.394788 14 6 0 -1.294623 -0.978909 0.422964 15 1 0 -1.313357 -0.491207 1.375852 16 1 0 -2.254844 -1.187969 -0.010809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325267 2.079194 0.000000 4 H 2.102531 2.428055 1.074193 0.000000 5 H 2.098515 3.044528 1.070606 1.815130 0.000000 6 C 1.481392 2.191249 2.445357 3.430296 2.708682 7 H 2.145825 3.055567 2.703554 3.770259 2.553301 8 H 2.153571 2.448931 3.349174 4.248583 3.723800 9 C 2.878700 3.594811 2.805106 3.529138 2.702695 10 H 3.594809 4.457612 3.347751 4.120170 2.889878 11 C 2.561916 3.102855 3.159457 4.018018 3.325101 12 H 3.470186 4.033384 4.100623 5.025320 4.103996 13 H 2.800258 2.962279 3.552246 4.229024 3.981974 14 C 2.805202 3.347837 2.350543 2.695400 2.477824 15 H 2.702802 2.889984 2.477829 2.574240 3.004572 16 H 3.529261 4.120283 2.695461 2.797084 2.574299 6 7 8 9 10 6 C 0.000000 7 H 1.082002 0.000000 8 H 1.081970 1.766511 0.000000 9 C 2.561976 2.800344 3.470231 0.000000 10 H 3.102900 2.962360 4.033421 1.075693 0.000000 11 C 1.703578 2.262782 2.275860 1.481398 2.191250 12 H 2.275862 2.531138 2.575747 2.153567 2.448929 13 H 2.262764 3.108921 2.531110 2.145821 3.055565 14 C 3.159584 3.552391 4.100730 1.325268 2.079190 15 H 3.325235 3.982113 4.104114 2.098520 3.044528 16 H 4.018151 4.229180 5.025436 2.102530 2.428043 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082002 1.766507 0.000000 14 C 2.445381 3.349178 2.703555 0.000000 15 H 2.708716 3.723811 2.553310 1.070607 0.000000 16 H 3.430314 4.248581 3.770260 1.074193 1.815132 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): 4.5685079 3.9792702 2.4423370 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4853480657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000032 -0.000003 0.000000 Rot= 1.000000 0.000174 -0.000017 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652546966 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= 5.51D-02 7.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 6.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 7.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.03D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001163559 -0.000252734 0.001849175 2 1 0.000363315 0.000628717 -0.000265363 3 6 0.002428357 0.029120264 -0.009793434 4 1 0.000357307 0.003210264 -0.001194362 5 1 -0.000058925 0.000317810 0.000485142 6 6 -0.000761198 -0.022690897 0.007576859 7 1 -0.000118382 -0.000691584 0.000502537 8 1 -0.000225692 -0.000999412 0.000064510 9 6 -0.001105936 0.000472468 -0.001840514 10 1 0.000239112 -0.000686542 0.000262881 11 6 0.003522273 0.022419375 -0.007586027 12 1 -0.000031271 0.001023720 -0.000063540 13 1 0.000012009 0.000701127 -0.000501915 14 6 -0.003084259 -0.029052315 0.009794610 15 1 -0.000121873 -0.000299941 -0.000484588 16 1 -0.000251279 -0.003220320 0.001194030 ------------------------------------------------------------------- Cartesian Forces: Max 0.029120264 RMS 0.008015077 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 = 0.000006364 at pt 33 Maximum DWI gradient std dev = 0.005022382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.19878 # 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 0.106790 1.430945 0.115906 2 1 0 0.190374 1.964205 1.046396 3 6 0 -1.085428 1.232558 -0.421372 4 1 0 -1.982597 1.630548 0.015288 5 1 0 -1.207616 0.737627 -1.362713 6 6 0 1.294686 0.648678 -0.324466 7 1 0 1.338296 0.542866 -1.400915 8 1 0 2.228352 1.069158 0.026626 9 6 0 -0.168945 -1.424950 -0.115657 10 1 0 -0.196001 -1.963646 -1.046376 11 6 0 1.149789 -0.883826 0.314584 12 1 0 1.983318 -1.474357 -0.043611 13 1 0 1.221368 -0.789075 1.390568 14 6 0 -1.297151 -1.003377 0.431004 15 1 0 -1.315223 -0.494953 1.372911 16 1 0 -2.257197 -1.222721 0.001839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322652 2.077816 0.000000 4 H 2.101310 2.428232 1.074236 0.000000 5 H 2.096347 3.043464 1.070518 1.815707 0.000000 6 C 1.488948 2.197584 2.452600 3.438036 2.710606 7 H 2.146169 3.054056 2.703630 3.770546 2.553636 8 H 2.154039 2.448345 3.347915 4.248221 3.721028 9 C 2.878505 3.600812 2.827676 3.555637 2.703835 10 H 3.600810 4.467325 3.376008 4.151782 2.901777 11 C 2.546661 3.093106 3.164950 4.027841 3.316594 12 H 3.462309 4.028209 4.109415 5.037101 4.100605 13 H 2.792048 2.960060 3.562504 4.243980 3.976347 14 C 2.827766 3.376089 2.402245 2.753220 2.501306 15 H 2.703936 2.901877 2.501311 2.608886 3.002411 16 H 3.555755 4.151891 2.753280 2.866485 2.608944 6 7 8 9 10 6 C 0.000000 7 H 1.082517 0.000000 8 H 1.082497 1.762685 0.000000 9 C 2.546714 2.792125 3.462348 0.000000 10 H 3.093144 2.960130 4.028240 1.075715 0.000000 11 C 1.666718 2.239179 2.249525 1.488954 2.197584 12 H 2.249527 2.515456 2.556255 2.154035 2.448341 13 H 2.239163 3.095177 2.515429 2.146164 3.054054 14 C 3.165066 3.562636 4.109512 1.322653 2.077811 15 H 3.316717 3.976474 4.100714 2.096351 3.043463 16 H 4.027963 4.244124 5.037209 2.101309 2.428220 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082517 1.762682 0.000000 14 C 2.452624 3.347919 2.703632 0.000000 15 H 2.710639 3.721040 2.553647 1.070519 0.000000 16 H 3.438054 4.248218 3.770548 1.074236 1.815709 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): 4.5668545 3.9523794 2.4315918 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3436497146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000050 -0.000005 0.000000 Rot= 1.000000 0.000191 -0.000018 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657522636 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= 5.37D-02 6.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 2.95D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339155 -0.000040112 0.001545221 2 1 0.000452354 0.000611901 -0.000284823 3 6 0.002359004 0.026728016 -0.008832316 4 1 0.000503156 0.003418701 -0.001274685 5 1 -0.000146533 0.000617691 0.000327044 6 6 -0.001245912 -0.016986960 0.005648515 7 1 -0.000182143 -0.000653776 0.000396730 8 1 -0.000182045 -0.000864066 0.000044775 9 6 -0.000335256 0.000105869 -0.001542988 10 1 0.000329838 -0.000687049 0.000281608 11 6 0.001973487 0.016912072 -0.005649633 12 1 -0.000014115 0.000882642 -0.000044094 13 1 -0.000056997 0.000676148 -0.000395598 14 6 -0.002704631 -0.026690524 0.008832447 15 1 -0.000263809 -0.000577852 -0.000325507 16 1 -0.000147243 -0.003452701 0.001273303 ------------------------------------------------------------------- Cartesian Forces: Max 0.026728016 RMS 0.006887178 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 = 0.000004335 at pt 33 Maximum DWI gradient std dev = 0.004921792 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.51269 # 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 0.106747 1.431146 0.117242 2 1 0 0.195967 1.971470 1.043151 3 6 0 -1.083037 1.258176 -0.429607 4 1 0 -1.976435 1.671615 0.000542 5 1 0 -1.209699 0.745542 -1.360822 6 6 0 1.293291 0.634322 -0.319768 7 1 0 1.335820 0.535952 -1.397331 8 1 0 2.226619 1.060261 0.026847 9 6 0 -0.169034 -1.425137 -0.116992 10 1 0 -0.191868 -1.971846 -1.043172 11 6 0 1.151122 -0.869468 0.309888 12 1 0 1.983314 -1.465296 -0.043826 13 1 0 1.220231 -0.781820 1.387000 14 6 0 -1.299618 -1.028983 0.439238 15 1 0 -1.318787 -0.502321 1.371042 16 1 0 -2.258855 -1.264218 0.016567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320813 2.076934 0.000000 4 H 2.100259 2.428224 1.074300 0.000000 5 H 2.094697 3.042677 1.070513 1.816263 0.000000 6 C 1.494588 2.202188 2.459307 3.445240 2.713139 7 H 2.146142 3.052201 2.703510 3.770254 2.554394 8 H 2.153970 2.446778 3.346841 4.247365 3.719269 9 C 2.879110 3.607783 2.851894 3.587532 2.709602 10 H 3.607781 4.478047 3.406419 4.189132 2.919089 11 C 2.533902 3.085600 3.172568 4.041585 3.312553 12 H 3.454971 4.023368 4.119300 5.051910 4.100928 13 H 2.783766 2.957695 3.573050 4.261488 3.973402 14 C 2.851978 3.406495 2.456196 2.818469 2.529277 15 H 2.709697 2.919184 2.529282 2.652691 3.005353 16 H 3.587644 4.189237 2.818527 2.949430 2.652747 6 7 8 9 10 6 C 0.000000 7 H 1.082879 0.000000 8 H 1.082898 1.759747 0.000000 9 C 2.533947 2.783833 3.455004 0.000000 10 H 3.085632 2.957755 4.023394 1.075742 0.000000 11 C 1.636480 2.218990 2.227255 1.494592 2.202188 12 H 2.227257 2.501243 2.538234 2.153966 2.446774 13 H 2.218976 3.082594 2.501219 2.146138 3.052199 14 C 3.172673 3.573170 4.119388 1.320814 2.076930 15 H 3.312665 3.973518 4.101028 2.094700 3.042677 16 H 4.041697 4.261620 5.052008 2.100258 2.428213 11 12 13 14 15 11 C 0.000000 12 H 1.082898 0.000000 13 H 1.082879 1.759744 0.000000 14 C 2.459329 3.346843 2.703512 0.000000 15 H 2.713171 3.719281 2.554405 1.070514 0.000000 16 H 3.445258 4.247361 3.770256 1.074301 1.816265 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): 4.5674419 3.9153524 2.4178546 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1254537759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000066 -0.000006 0.000000 Rot= 1.000000 0.000199 -0.000019 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661854694 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= 5.27D-02 6.10D-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= 2.24D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 5.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 2.82D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180156 0.000492167 0.001133107 2 1 0.000492121 0.000572510 -0.000283575 3 6 0.002368628 0.024131709 -0.007696168 4 1 0.000642961 0.003395559 -0.001261037 5 1 -0.000205674 0.000844705 0.000186532 6 6 -0.001504971 -0.011438881 0.003628207 7 1 -0.000229901 -0.000519966 0.000262133 8 1 -0.000144570 -0.000639169 -0.000015591 9 6 0.000075944 -0.000516422 -0.001134586 10 1 0.000376336 -0.000655981 0.000280003 11 6 0.000676845 0.011514552 -0.003623245 12 1 -0.000019759 0.000654768 0.000016135 13 1 -0.000128367 0.000553879 -0.000260545 14 6 -0.002209946 -0.024143278 0.007694456 15 1 -0.000364043 -0.000789622 -0.000184302 16 1 -0.000005760 -0.003456530 0.001258475 ------------------------------------------------------------------- Cartesian Forces: Max 0.024143278 RMS 0.005811844 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005018663 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 2.82649 # 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 0.107215 1.432132 0.118297 2 1 0 0.202668 1.979288 1.039590 3 6 0 -1.080261 1.284772 -0.437854 4 1 0 -1.968186 1.717737 -0.015513 5 1 0 -1.212625 0.757415 -1.360085 6 6 0 1.291487 0.623638 -0.316548 7 1 0 1.332391 0.530007 -1.394839 8 1 0 2.224982 1.053147 0.026112 9 6 0 -0.168769 -1.426194 -0.118052 10 1 0 -0.186751 -1.980800 -1.039660 11 6 0 1.151365 -0.858638 0.306676 12 1 0 1.983071 -1.458003 -0.043085 13 1 0 1.217982 -0.775336 1.384533 14 6 0 -1.301893 -1.055623 0.447482 15 1 0 -1.323924 -0.513415 1.370336 16 1 0 -2.259417 -1.311075 0.032591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319514 2.076319 0.000000 4 H 2.099229 2.427809 1.074356 0.000000 5 H 2.093522 3.042116 1.070576 1.816855 0.000000 6 C 1.498418 2.205091 2.465158 3.451542 2.716145 7 H 2.145803 3.050105 2.703032 3.769224 2.555392 8 H 2.153385 2.444306 3.345675 4.245711 3.718352 9 C 2.881329 3.615994 2.877920 3.623909 2.720373 10 H 3.615991 4.489680 3.438676 4.231024 2.941584 11 C 2.524553 3.080750 3.182560 4.058708 3.313332 12 H 3.449313 4.019576 4.130697 5.069370 4.105489 13 H 2.776701 2.955977 3.584279 4.281028 3.973676 14 C 2.877998 3.438747 2.512049 2.889608 2.561713 15 H 2.720462 2.941674 2.561719 2.704384 3.013735 16 H 3.624013 4.231122 2.889662 3.043161 2.704435 6 7 8 9 10 6 C 0.000000 7 H 1.083121 0.000000 8 H 1.083192 1.757696 0.000000 9 C 2.524591 2.776759 3.449341 0.000000 10 H 3.080776 2.956027 4.019597 1.075766 0.000000 11 C 1.614059 2.203692 2.210496 1.498422 2.205090 12 H 2.210498 2.490543 2.523724 2.153380 2.444300 13 H 2.203680 3.072770 2.490522 2.145799 3.050103 14 C 3.182653 3.584386 4.130776 1.319515 2.076315 15 H 3.313435 3.973781 4.105580 2.093525 3.042115 16 H 4.058810 4.281147 5.069459 2.099227 2.427798 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083121 1.757694 0.000000 14 C 2.465178 3.345677 2.703034 0.000000 15 H 2.716175 3.718363 2.555404 1.070577 0.000000 16 H 3.451558 4.245706 3.769226 1.074357 1.816857 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): 4.5705718 3.8674745 2.4008387 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8112270092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000079 -0.000008 0.000000 Rot= 1.000000 0.000193 -0.000019 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665597658 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= 5.19D-02 5.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 5.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.60D-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 0.000471907 0.001240925 0.000688082 2 1 0.000488651 0.000523231 -0.000262179 3 6 0.002362166 0.021551557 -0.006523008 4 1 0.000743700 0.003174150 -0.001167413 5 1 -0.000228710 0.000990173 0.000071832 6 6 -0.001589922 -0.006994559 0.001936237 7 1 -0.000261562 -0.000365212 0.000139308 8 1 -0.000115153 -0.000411320 -0.000089496 9 6 0.000222832 -0.001307780 -0.000691270 10 1 0.000382120 -0.000606942 0.000258589 11 6 -0.000240881 0.007167454 -0.001927454 12 1 -0.000033758 0.000425496 0.000089995 13 1 -0.000188020 0.000408006 -0.000137374 14 6 -0.001734391 -0.021608749 0.006519581 15 1 -0.000413492 -0.000928185 -0.000069266 16 1 0.000134513 -0.003258245 0.001163836 ------------------------------------------------------------------- Cartesian Forces: Max 0.021608749 RMS 0.004932694 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 = 0.005241679 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 = 0.31379 NET REACTION COORDINATE UP TO THIS POINT = 3.14028 # 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 0.108087 1.434290 0.118955 2 1 0 0.210094 1.987492 1.035953 3 6 0 -1.077101 1.311967 -0.445877 4 1 0 -1.958120 1.766564 -0.031834 5 1 0 -1.216063 0.772921 -1.360485 6 6 0 1.289364 0.616338 -0.314775 7 1 0 1.328051 0.525349 -1.393536 8 1 0 2.223444 1.048090 0.024145 9 6 0 -0.168328 -1.428479 -0.118716 10 1 0 -0.180994 -1.990271 -1.036077 11 6 0 1.150660 -0.851069 0.304917 12 1 0 1.982543 -1.452749 -0.041111 13 1 0 1.214602 -0.769942 1.383263 14 6 0 -1.303908 -1.082925 0.455499 15 1 0 -1.330246 -0.527980 1.370776 16 1 0 -2.258710 -1.360931 0.048868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318586 2.075819 0.000000 4 H 2.098179 2.426959 1.074376 0.000000 5 H 2.092731 3.041713 1.070695 1.817495 0.000000 6 C 1.500861 2.206661 2.470070 3.456765 2.719410 7 H 2.145255 3.047968 2.702144 3.767462 2.556345 8 H 2.152411 2.441272 3.344271 4.243208 3.717946 9 C 2.885886 3.625647 2.905675 3.663223 2.736037 10 H 3.625643 4.502094 3.472192 4.275568 2.968474 11 C 2.518811 3.078394 3.194579 4.077980 3.318476 12 H 3.445897 4.017076 4.143539 5.088505 4.114053 13 H 2.771550 2.955182 3.596109 4.301456 3.977023 14 C 2.905746 3.472259 2.568935 2.963962 2.598014 15 H 2.736121 2.968560 2.598021 2.761606 3.027403 16 H 3.663319 4.275660 2.964011 3.142944 2.761651 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083412 1.756362 0.000000 9 C 2.518844 2.771599 3.445921 0.000000 10 H 3.078415 2.955222 4.017092 1.075789 0.000000 11 C 1.598918 2.193339 2.199205 1.500865 2.206660 12 H 2.199207 2.484006 2.513262 2.152407 2.441266 13 H 2.193330 3.066148 2.483989 2.145252 3.047966 14 C 3.194663 3.596204 4.143609 1.318587 2.075815 15 H 3.318569 3.977118 4.114136 2.092734 3.041712 16 H 4.078071 4.301563 5.088585 2.098177 2.426948 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756360 0.000000 14 C 2.470088 3.344271 2.702146 0.000000 15 H 2.719437 3.717956 2.556355 1.070696 0.000000 16 H 3.456780 4.243201 3.767463 1.074376 1.817497 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): 4.5762058 3.8102687 2.3808904 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4035608996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000090 -0.000009 0.000000 Rot= 1.000000 0.000175 -0.000017 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668851104 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= 5.13D-02 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 2.55D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630416 0.002001965 0.000285482 2 1 0.000459084 0.000473515 -0.000228180 3 6 0.002302888 0.019127739 -0.005427150 4 1 0.000781881 0.002833331 -0.001021560 5 1 -0.000220203 0.001059140 -0.000012128 6 6 -0.001593304 -0.004057336 0.000779709 7 1 -0.000279011 -0.000246693 0.000052766 8 1 -0.000093146 -0.000246801 -0.000152202 9 6 0.000236307 -0.002085639 -0.000289301 10 1 0.000362274 -0.000552484 0.000224784 11 6 -0.000795317 0.004284517 -0.000768900 12 1 -0.000043035 0.000259795 0.000152677 13 1 -0.000227100 0.000295018 -0.000050623 14 6 -0.001339810 -0.019217636 0.005422533 15 1 -0.000417641 -0.000997620 0.000014708 16 1 0.000235716 -0.002930810 0.001017385 ------------------------------------------------------------------- Cartesian Forces: Max 0.019217636 RMS 0.004263349 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005688476 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.45419 # 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 0.109291 1.437791 0.119171 2 1 0 0.217952 1.995939 1.032431 3 6 0 -1.073617 1.339417 -0.453502 4 1 0 -1.946760 1.815911 -0.047532 5 1 0 -1.219640 0.791460 -1.361884 6 6 0 1.286947 0.611497 -0.314149 7 1 0 1.322876 0.521667 -1.393220 8 1 0 2.222004 1.044562 0.020948 9 6 0 -0.167813 -1.432146 -0.118939 10 1 0 -0.174862 -2.000063 -1.032613 11 6 0 1.149208 -0.845860 0.304308 12 1 0 1.981830 -1.449016 -0.037906 13 1 0 1.210224 -0.765347 1.382987 14 6 0 -1.305655 -1.110538 0.463116 15 1 0 -1.337275 -0.545495 1.372218 16 1 0 -2.256837 -1.411543 0.064512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317916 2.075371 0.000000 4 H 2.097167 2.425841 1.074354 0.000000 5 H 2.092207 3.041412 1.070859 1.818165 0.000000 6 C 1.502466 2.207422 2.474177 3.461006 2.722704 7 H 2.144621 3.046000 2.700919 3.765164 2.556982 8 H 2.151240 2.438123 3.342627 4.240078 3.717688 9 C 2.893099 3.636789 2.934957 3.704000 2.756025 10 H 3.636783 4.515168 3.506460 4.321072 2.998763 11 C 2.516102 3.077860 3.207906 4.098028 3.326929 12 H 3.444522 4.015545 4.157383 5.108195 4.125780 13 H 2.768231 2.955029 3.608137 4.321553 3.982739 14 C 2.935022 3.506522 2.626083 3.039059 2.637351 15 H 2.756103 2.998845 2.637360 2.821949 3.045752 16 H 3.704087 4.321155 3.039101 3.244250 2.821986 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083590 1.755483 0.000000 9 C 2.516130 2.768272 3.444543 0.000000 10 H 3.077876 2.955060 4.015557 1.075816 0.000000 11 C 1.589135 2.186754 2.192003 1.502469 2.207420 12 H 2.192005 2.480865 2.505808 2.151236 2.438117 13 H 2.186746 3.062094 2.480851 2.144618 3.045999 14 C 3.207980 3.608220 4.157445 1.317916 2.075368 15 H 3.327012 3.982824 4.125855 2.092209 3.041412 16 H 4.098108 4.321647 5.108265 2.097165 2.425832 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083399 1.755482 0.000000 14 C 2.474193 3.342626 2.700920 0.000000 15 H 2.722728 3.717695 2.556991 1.070860 0.000000 16 H 3.461018 4.240070 3.765164 1.074354 1.818167 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): 4.5841273 3.7465845 2.3587835 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9246326416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000100 -0.000010 0.000000 Rot= 1.000000 0.000152 -0.000015 -0.000001 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671703070 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= 5.09D-02 5.10D-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= 2.04D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-12 2.43D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000724395 0.002593296 -0.000029418 2 1 0.000421179 0.000425773 -0.000191384 3 6 0.002202991 0.016916788 -0.004468575 4 1 0.000762035 0.002457385 -0.000856038 5 1 -0.000193210 0.001068247 -0.000066010 6 6 -0.001584563 -0.002387392 0.000092128 7 1 -0.000286551 -0.000179430 0.000001919 8 1 -0.000077049 -0.000157737 -0.000194843 9 6 0.000218139 -0.002684408 0.000025348 10 1 0.000333850 -0.000498370 0.000188254 11 6 -0.001099877 0.002643525 -0.000080330 12 1 -0.000043885 0.000169293 0.000195284 13 1 -0.000246959 0.000230470 0.000000318 14 6 -0.001024518 -0.017027810 0.004463231 15 1 -0.000392479 -0.001011779 0.000068400 16 1 0.000286504 -0.002557852 0.000851716 ------------------------------------------------------------------- Cartesian Forces: Max 0.017027810 RMS 0.003739062 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 = 0.006126273 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.76824 # 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 0.110796 1.442576 0.118968 2 1 0 0.226127 2.004508 1.029124 3 6 0 -1.069861 1.366933 -0.460650 4 1 0 -1.934593 1.864436 -0.062080 5 1 0 -1.223092 0.812425 -1.364089 6 6 0 1.284208 0.608152 -0.314355 7 1 0 1.316900 0.518403 -1.393628 8 1 0 2.220649 1.041784 0.016621 9 6 0 -0.167244 -1.437131 -0.118744 10 1 0 -0.168443 -2.010035 -1.029366 11 6 0 1.147160 -0.842058 0.304534 12 1 0 1.981066 -1.446036 -0.033571 13 1 0 1.204986 -0.761009 1.383442 14 6 0 -1.307153 -1.138268 0.470254 15 1 0 -1.344637 -0.565419 1.374467 16 1 0 -2.254026 -1.461502 0.078998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317433 2.074973 0.000000 4 H 2.096272 2.424676 1.074304 0.000000 5 H 2.091842 3.041178 1.071056 1.818843 0.000000 6 C 1.503638 2.207778 2.477658 3.464473 2.725843 7 H 2.143998 3.044343 2.699458 3.762583 2.557123 8 H 2.150020 2.435183 3.340802 4.236624 3.717299 9 C 2.902848 3.649277 2.965534 3.745274 2.779604 10 H 3.649270 4.528756 3.541173 4.366516 3.031601 11 C 2.515559 3.078355 3.221852 4.117853 3.337621 12 H 3.444598 4.014397 4.171732 5.127613 4.139752 13 H 2.766213 2.954961 3.619909 4.340443 3.990011 14 C 2.965592 3.541232 2.683081 3.113405 2.679008 15 H 2.779677 3.031680 2.679019 2.883732 3.068048 16 H 3.745350 4.366592 3.113441 3.344220 2.883759 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083745 1.754849 0.000000 9 C 2.515583 2.766248 3.444615 0.000000 10 H 3.078367 2.954984 4.014405 1.075850 0.000000 11 C 1.582692 2.182527 2.187266 1.503641 2.207776 12 H 2.187267 2.479898 2.499833 2.150017 2.435178 13 H 2.182520 3.059664 2.479886 2.143996 3.044342 14 C 3.221916 3.619982 4.171786 1.317433 2.074970 15 H 3.337696 3.990087 4.139820 2.091845 3.041178 16 H 4.117923 4.340525 5.127674 2.096271 2.424668 11 12 13 14 15 11 C 0.000000 12 H 1.083745 0.000000 13 H 1.083492 1.754847 0.000000 14 C 2.477672 3.340800 2.699459 0.000000 15 H 2.725864 3.717305 2.557129 1.071057 0.000000 16 H 3.464483 4.236616 3.762582 1.074304 1.818844 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): 4.5941660 3.6791599 2.3353275 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4017197101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000111 -0.000011 0.000000 Rot= 1.000000 0.000128 -0.000012 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674214512 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= 5.06D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.40D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.36D-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 0.000783461 0.002937897 -0.000248691 2 1 0.000384545 0.000378040 -0.000157704 3 6 0.002084223 0.014923860 -0.003656813 4 1 0.000707632 0.002100508 -0.000695951 5 1 -0.000160380 0.001037568 -0.000096003 6 6 -0.001583471 -0.001512602 -0.000302281 7 1 -0.000289161 -0.000150314 -0.000025856 8 1 -0.000065797 -0.000120285 -0.000221856 9 6 0.000212003 -0.003034147 0.000244455 10 1 0.000306703 -0.000444507 0.000154835 11 6 -0.001262626 0.001784681 0.000314557 12 1 -0.000039775 0.000130384 0.000222256 13 1 -0.000254879 0.000202429 0.000028121 14 6 -0.000768079 -0.015048491 0.003651031 15 1 -0.000354197 -0.000987965 0.000098116 16 1 0.000299798 -0.002197057 0.000691786 ------------------------------------------------------------------- Cartesian Forces: Max 0.015048491 RMS 0.003301495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 69 Maximum DWI gradient std dev = 0.006325913 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 4.08237 # 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 0.112590 1.448441 0.118399 2 1 0 0.234614 2.013044 1.026075 3 6 0 -1.065864 1.394425 -0.467302 4 1 0 -1.921940 1.911551 -0.075241 5 1 0 -1.226286 0.835341 -1.366924 6 6 0 1.281100 0.605623 -0.315200 7 1 0 1.310084 0.515074 -1.394593 8 1 0 2.219349 1.039175 0.011202 9 6 0 -0.166595 -1.443231 -0.118186 10 1 0 -0.161714 -2.020034 -1.026380 11 6 0 1.144599 -0.838987 0.305404 12 1 0 1.980334 -1.443232 -0.028144 13 1 0 1.198940 -0.756448 1.384460 14 6 0 -1.308415 -1.166019 0.476894 15 1 0 -1.352112 -0.587307 1.377345 16 1 0 -2.250480 -1.510166 0.092093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317087 2.074635 0.000000 4 H 2.095538 2.423618 1.074242 0.000000 5 H 2.091570 3.040996 1.071274 1.819507 0.000000 6 C 1.504581 2.207937 2.480642 3.467346 2.728713 7 H 2.143435 3.043055 2.697825 3.759896 2.556660 8 H 2.148820 2.432604 3.338832 4.233059 3.716608 9 C 2.914736 3.662805 2.997143 3.786508 2.806098 10 H 3.662797 4.542617 3.576114 4.411397 3.066342 11 C 2.516414 3.079208 3.235947 4.136909 3.349799 12 H 3.445535 4.013074 4.186225 5.146312 4.155314 13 H 2.764887 2.954395 3.631063 4.357618 3.998202 14 C 2.997195 3.576169 2.739747 3.186331 2.722472 15 H 2.806166 3.066417 2.722485 2.946015 3.093666 16 H 3.786575 4.411466 3.186360 3.441525 2.946033 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083890 1.754338 0.000000 9 C 2.516434 2.764915 3.445550 0.000000 10 H 3.079216 2.954411 4.013079 1.075892 0.000000 11 C 1.578189 2.179645 2.183835 1.504583 2.207935 12 H 2.183835 2.480197 2.494197 2.148816 2.432601 13 H 2.179640 3.058145 2.480188 2.143433 3.043055 14 C 3.236003 3.631126 4.186272 1.317088 2.074633 15 H 3.349865 3.998271 4.155373 2.091571 3.040995 16 H 4.136969 4.357689 5.146364 2.095537 2.423611 11 12 13 14 15 11 C 0.000000 12 H 1.083890 0.000000 13 H 1.083572 1.754337 0.000000 14 C 2.480653 3.338829 2.697824 0.000000 15 H 2.728731 3.716612 2.556664 1.071274 0.000000 16 H 3.467355 4.233051 3.759894 1.074242 1.819508 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): 4.6062401 3.6100385 2.3111768 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8576188858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000119 -0.000011 -0.000001 Rot= 1.000000 0.000108 -0.000010 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676428875 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= 5.05D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000814515 0.003048209 -0.000386504 2 1 0.000351239 0.000328268 -0.000128374 3 6 0.001958534 0.013137523 -0.002978434 4 1 0.000640390 0.001784987 -0.000553871 5 1 -0.000129192 0.000984201 -0.000109958 6 6 -0.001579534 -0.001059500 -0.000546020 7 1 -0.000290216 -0.000141998 -0.000041565 8 1 -0.000058479 -0.000107451 -0.000240822 9 6 0.000222404 -0.003148431 0.000382141 10 1 0.000283251 -0.000389282 0.000125742 11 6 -0.001343353 0.001339290 0.000558457 12 1 -0.000034898 0.000116391 0.000241185 13 1 -0.000257398 0.000194506 0.000043832 14 6 -0.000556696 -0.013270726 0.002972401 15 1 -0.000313334 -0.000941546 0.000111781 16 1 0.000292767 -0.001874441 0.000550009 ------------------------------------------------------------------- Cartesian Forces: Max 0.013270726 RMS 0.002919937 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 = 0.006336026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 4.39654 # 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 0.114659 1.455126 0.117528 2 1 0 0.243427 2.021334 1.023326 3 6 0 -1.061646 1.421848 -0.473464 4 1 0 -1.908974 1.957091 -0.086932 5 1 0 -1.229185 0.859887 -1.370264 6 6 0 1.277596 0.603509 -0.316613 7 1 0 1.302337 0.511345 -1.396047 8 1 0 2.218076 1.036436 0.004618 9 6 0 -0.165830 -1.450190 -0.117326 10 1 0 -0.154621 -2.029854 -1.023697 11 6 0 1.141576 -0.836248 0.306844 12 1 0 1.979661 -1.440307 -0.021553 13 1 0 1.192060 -0.751315 1.385974 14 6 0 -1.309450 -1.193745 0.483042 15 1 0 -1.359605 -0.610851 1.380728 16 1 0 -2.246340 -1.557343 0.103713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316842 2.074362 0.000000 4 H 2.094962 2.422732 1.074178 0.000000 5 H 2.091351 3.040857 1.071503 1.820140 0.000000 6 C 1.505374 2.207978 2.483211 3.469751 2.731275 7 H 2.142944 3.042157 2.696032 3.757191 2.555533 8 H 2.147653 2.430439 3.336717 4.229484 3.715519 9 C 2.928257 3.676963 3.029508 3.827406 2.834966 10 H 3.676953 4.556409 3.611051 4.455447 3.102482 11 C 2.518093 3.079901 3.249933 4.154956 3.363045 12 H 3.446898 4.011139 4.200679 5.164114 4.172122 13 H 2.763717 2.952796 3.641337 4.372794 4.006900 14 C 3.029554 3.611102 2.796003 3.257617 2.767415 15 H 2.835029 3.102554 2.767430 3.008348 3.122184 16 H 3.827463 4.455508 3.257639 3.535734 3.008357 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084028 1.753899 0.000000 9 C 2.518109 2.763740 3.446909 0.000000 10 H 3.079905 2.952806 4.011141 1.075938 0.000000 11 C 1.574833 2.177541 2.181086 1.505376 2.207977 12 H 2.181086 2.481319 2.488328 2.147650 2.430436 13 H 2.177537 3.057141 2.481312 2.142942 3.042158 14 C 3.249981 3.641392 4.200718 1.316842 2.074360 15 H 3.363104 4.006961 4.172174 2.091352 3.040857 16 H 4.155007 4.372854 5.164157 2.094961 2.422726 11 12 13 14 15 11 C 0.000000 12 H 1.084028 0.000000 13 H 1.083644 1.753898 0.000000 14 C 2.483220 3.336714 2.696030 0.000000 15 H 2.731289 3.715520 2.555534 1.071503 0.000000 16 H 3.469757 4.229477 3.757188 1.074178 1.820141 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): 4.6202806 3.5406133 2.2868079 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3083638048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000123 -0.000012 -0.000001 Rot= 1.000000 0.000090 -0.000009 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678380985 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= 5.04D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000818613 0.002976983 -0.000463842 2 1 0.000320245 0.000276046 -0.000102600 3 6 0.001830208 0.011543579 -0.002414959 4 1 0.000572496 0.001514312 -0.000432957 5 1 -0.000102423 0.000920317 -0.000114353 6 6 -0.001558532 -0.000816131 -0.000716611 7 1 -0.000290822 -0.000142988 -0.000051042 8 1 -0.000054085 -0.000102950 -0.000256514 9 6 0.000240482 -0.003079289 0.000459428 10 1 0.000262569 -0.000332096 0.000100188 11 6 -0.001367906 0.001096537 0.000728937 12 1 -0.000031332 0.000111134 0.000256850 13 1 -0.000257744 0.000195625 0.000053302 14 6 -0.000383617 -0.011681382 0.002408822 15 1 -0.000274883 -0.000883948 0.000115909 16 1 0.000276730 -0.001595749 0.000429443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011681382 RMS 0.002580622 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 = 0.006281222 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 4.71072 # 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 0.116982 1.462366 0.116409 2 1 0 0.252555 2.029115 1.020933 3 6 0 -1.057219 1.449176 -0.479152 4 1 0 -1.895781 2.001071 -0.097124 5 1 0 -1.231797 0.885872 -1.374042 6 6 0 1.273697 0.601579 -0.318592 7 1 0 1.293545 0.506990 -1.397985 8 1 0 2.216808 1.033462 -0.003272 9 6 0 -0.164919 -1.457742 -0.116220 10 1 0 -0.147125 -2.039234 -1.021373 11 6 0 1.138135 -0.833613 0.308855 12 1 0 1.979048 -1.437153 -0.013655 13 1 0 1.184277 -0.745370 1.387981 14 6 0 -1.310266 -1.221417 0.488715 15 1 0 -1.367088 -0.635863 1.384548 16 1 0 -2.241691 -1.603032 0.113831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316668 2.074149 0.000000 4 H 2.094521 2.422021 1.074114 0.000000 5 H 2.091171 3.040759 1.071736 1.820732 0.000000 6 C 1.506045 2.207923 2.485432 3.471775 2.733551 7 H 2.142529 3.041660 2.694079 3.754507 2.553719 8 H 2.146520 2.428706 3.334446 4.225928 3.713983 9 C 2.942892 3.691284 3.062366 3.867769 2.865811 10 H 3.691273 4.569707 3.645720 4.498455 3.139607 11 C 2.520180 3.080020 3.263688 4.171918 3.377180 12 H 3.448393 4.008263 4.215032 5.180990 4.190063 13 H 2.762265 2.949678 3.650550 4.385799 4.015861 14 C 3.062407 3.645768 2.851817 3.327230 2.813660 15 H 2.865869 3.139676 2.813677 3.070552 3.153379 16 H 3.867817 4.498510 3.327247 3.626805 3.070553 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084162 1.753514 0.000000 9 C 2.520193 2.762284 3.448402 0.000000 10 H 3.080020 2.949682 4.008262 1.075988 0.000000 11 C 1.572210 2.175930 2.178745 1.506046 2.207921 12 H 2.178746 2.483139 2.482051 2.146518 2.428705 13 H 2.175927 3.056461 2.483133 2.142528 3.041661 14 C 3.263728 3.650597 4.215066 1.316668 2.074147 15 H 3.377232 4.015915 4.190107 2.091172 3.040759 16 H 4.171960 4.385850 5.181026 2.094520 2.422017 11 12 13 14 15 11 C 0.000000 12 H 1.084162 0.000000 13 H 1.083711 1.753513 0.000000 14 C 2.485439 3.334442 2.694076 0.000000 15 H 2.733562 3.713982 2.553716 1.071736 0.000000 16 H 3.471780 4.225921 3.754504 1.074114 1.820733 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): 4.6361791 3.4718261 2.2625567 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7644467621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000121 -0.000011 -0.000001 Rot= 1.000000 0.000074 -0.000007 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680100829 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= 5.03D-02 4.33D-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= 1.92D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 8.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-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 0.000798099 0.002782747 -0.000500309 2 1 0.000290351 0.000222442 -0.000079623 3 6 0.001701648 0.010127062 -0.001948993 4 1 0.000508881 0.001284440 -0.000331918 5 1 -0.000080221 0.000853535 -0.000113466 6 6 -0.001514329 -0.000679417 -0.000846470 7 1 -0.000290576 -0.000147275 -0.000056452 8 1 -0.000051850 -0.000100033 -0.000270279 9 6 0.000257536 -0.002884661 0.000495947 10 1 0.000243255 -0.000273767 0.000077424 11 6 -0.001349659 0.000954051 0.000858433 12 1 -0.000029597 0.000107845 0.000270601 13 1 -0.000256653 0.000199813 0.000058698 14 6 -0.000243771 -0.010266214 0.001942870 15 1 -0.000240402 -0.000822626 0.000114785 16 1 0.000257287 -0.001357942 0.000328753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266214 RMS 0.002277098 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 = 0.006250652 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.02490 # 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 0.119530 1.469916 0.115084 2 1 0 0.261957 2.036104 1.018969 3 6 0 -1.052597 1.476391 -0.484387 4 1 0 -1.882407 2.043558 -0.105804 5 1 0 -1.234142 0.913198 -1.378239 6 6 0 1.269421 0.599689 -0.321167 7 1 0 1.283609 0.501849 -1.400423 8 1 0 2.215528 1.030242 -0.012628 9 6 0 -0.163846 -1.465642 -0.114910 10 1 0 -0.139212 -2.047888 -1.019480 11 6 0 1.134319 -0.830948 0.311463 12 1 0 1.978482 -1.433756 -0.004292 13 1 0 1.175525 -0.738434 1.390496 14 6 0 -1.310873 -1.249015 0.493933 15 1 0 -1.374562 -0.662243 1.388784 16 1 0 -2.236592 -1.647289 0.122435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316544 2.073984 0.000000 4 H 2.094184 2.421460 1.074052 0.000000 5 H 2.091023 3.040697 1.071968 1.821277 0.000000 6 C 1.506606 2.207768 2.487371 3.473494 2.735602 7 H 2.142194 3.041574 2.691972 3.751875 2.551230 8 H 2.145421 2.427425 3.332003 4.222388 3.711983 9 C 2.958159 3.705296 3.095472 3.907431 2.898347 10 H 3.705284 4.582052 3.679828 4.540205 3.177360 11 C 2.522368 3.079216 3.277162 4.187784 3.392160 12 H 3.449821 4.004179 4.229289 5.196969 4.209143 13 H 2.760183 2.944605 3.658573 4.396514 4.024957 14 C 3.095508 3.679873 2.907173 3.395198 2.861133 15 H 2.898401 3.177426 2.861151 3.132580 3.187185 16 H 3.907471 4.540254 3.395210 3.714820 3.132574 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084292 1.753182 0.000000 9 C 2.522378 2.760198 3.449828 0.000000 10 H 3.079213 2.944604 4.004176 1.076041 0.000000 11 C 1.570095 2.174671 2.176712 1.506606 2.207766 12 H 2.176712 2.485679 2.475387 2.145419 2.427425 13 H 2.174668 3.056013 2.485674 2.142193 3.041576 14 C 3.277196 3.658613 4.229317 1.316544 2.073983 15 H 3.392205 4.025005 4.209181 2.091023 3.040697 16 H 4.187818 4.396556 5.196998 2.094184 2.421457 11 12 13 14 15 11 C 0.000000 12 H 1.084292 0.000000 13 H 1.083775 1.753182 0.000000 14 C 2.487376 3.331999 2.691968 0.000000 15 H 2.735610 3.711980 2.551225 1.071969 0.000000 16 H 3.473498 4.222382 3.751871 1.074052 1.821278 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): 4.6537895 3.4043327 2.2386657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2327693799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000111 -0.000011 0.000000 Rot= 1.000000 0.000059 -0.000006 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681615021 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= 5.02D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 3.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 2.17D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757230 0.002515647 -0.000510957 2 1 0.000260936 0.000169383 -0.000059354 3 6 0.001575639 0.008872204 -0.001565668 4 1 0.000451024 0.001089638 -0.000248344 5 1 -0.000061710 0.000788017 -0.000109623 6 6 -0.001448458 -0.000600118 -0.000945814 7 1 -0.000288565 -0.000151751 -0.000058254 8 1 -0.000051407 -0.000096873 -0.000281500 9 6 0.000268304 -0.002614607 0.000506754 10 1 0.000224331 -0.000216067 0.000057365 11 6 -0.001299426 0.000863789 0.000957211 12 1 -0.000029689 0.000104657 0.000281820 13 1 -0.000253820 0.000203849 0.000060473 14 6 -0.000131540 -0.009010260 0.001559648 15 1 -0.000209808 -0.000761839 0.000110735 16 1 0.000236959 -0.001155668 0.000245509 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010260 RMS 0.002005702 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 = 0.006306671 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.33909 # 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 0.122267 1.477562 0.113585 2 1 0 0.271564 2.042024 1.017507 3 6 0 -1.047792 1.503476 -0.489194 4 1 0 -1.868881 2.084619 -0.112968 5 1 0 -1.236232 0.941822 -1.382860 6 6 0 1.264795 0.597745 -0.324365 7 1 0 1.272461 0.495812 -1.403369 8 1 0 2.214220 1.026792 -0.023575 9 6 0 -0.162603 -1.473671 -0.113427 10 1 0 -0.130897 -2.055533 -1.018090 11 6 0 1.130175 -0.828162 0.314697 12 1 0 1.977945 -1.430129 0.006662 13 1 0 1.165757 -0.730387 1.393526 14 6 0 -1.311279 -1.276522 0.498721 15 1 0 -1.382029 -0.689945 1.393444 16 1 0 -2.231085 -1.690175 0.129520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073856 0.000000 4 H 2.093924 2.421011 1.073993 0.000000 5 H 2.090905 3.040667 1.072196 1.821773 0.000000 6 C 1.507065 2.207503 2.489091 3.474969 2.737505 7 H 2.141944 3.041908 2.689735 3.749330 2.548114 8 H 2.144358 2.426615 3.329376 4.218851 3.709514 9 C 2.973627 3.718552 3.128604 3.946241 2.932361 10 H 3.718539 4.592995 3.713081 4.580469 3.215424 11 C 2.524418 3.077195 3.290337 4.202563 3.407995 12 H 3.451034 3.998674 4.243465 5.212086 4.229404 13 H 2.757202 2.937216 3.665321 4.404863 4.034124 14 C 3.128635 3.713123 2.962058 3.461553 2.909816 15 H 2.932411 3.215487 2.909835 3.194450 3.223629 16 H 3.946274 4.580512 3.461561 3.799877 3.194438 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084418 1.752906 0.000000 9 C 2.524426 2.757212 3.451039 0.000000 10 H 3.077189 2.937212 3.998669 1.076096 0.000000 11 C 1.568354 2.173684 2.174956 1.507066 2.207502 12 H 2.174957 2.489005 2.468441 2.144357 2.426616 13 H 2.173683 3.055745 2.489002 2.141943 3.041910 14 C 3.290366 3.665355 4.243488 1.316454 2.073855 15 H 3.408033 4.034166 4.229437 2.090906 3.040667 16 H 4.202591 4.404898 5.212109 2.093924 2.421009 11 12 13 14 15 11 C 0.000000 12 H 1.084418 0.000000 13 H 1.083835 1.752906 0.000000 14 C 2.489095 3.329372 2.689730 0.000000 15 H 2.737511 3.709510 2.548107 1.072197 0.000000 16 H 3.474972 4.218846 3.749326 1.073993 1.821774 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): 4.6729561 3.3385988 2.2153156 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7180997843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000095 -0.000009 0.000000 Rot= 1.000000 0.000044 -0.000004 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682947460 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= 5.02D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.49D-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 0.000700844 0.002214761 -0.000505880 2 1 0.000231875 0.000119089 -0.000042225 3 6 0.001455047 0.007762999 -0.001252759 4 1 0.000399180 0.000924550 -0.000180120 5 1 -0.000045842 0.000725598 -0.000103805 6 6 -0.001366013 -0.000552284 -0.001015971 7 1 -0.000283930 -0.000154574 -0.000056375 8 1 -0.000052620 -0.000093413 -0.000288906 9 6 0.000270169 -0.002308425 0.000501934 10 1 0.000205255 -0.000161149 0.000040443 11 6 -0.001227146 0.000801246 0.001026658 12 1 -0.000031491 0.000101492 0.000289236 13 1 -0.000248754 0.000205760 0.000058547 14 6 -0.000041158 -0.007898346 0.001246899 15 1 -0.000182411 -0.000703588 0.000104733 16 1 0.000216996 -0.000983716 0.000177589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898346 RMS 0.001763746 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 = 0.006517087 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.65328 # 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 0.125156 1.485120 0.111935 2 1 0 0.281287 2.046648 1.016599 3 6 0 -1.042809 1.530413 -0.493604 4 1 0 -1.855224 2.124320 -0.118638 5 1 0 -1.238060 0.971707 -1.387922 6 6 0 1.259850 0.595680 -0.328194 7 1 0 1.260080 0.488823 -1.406807 8 1 0 2.212862 1.023135 -0.036171 9 6 0 -0.161194 -1.481643 -0.111795 10 1 0 -0.122227 -2.061926 -1.017258 11 6 0 1.125747 -0.825197 0.318565 12 1 0 1.977412 -1.426291 0.019265 13 1 0 1.154966 -0.721171 1.397058 14 6 0 -1.311487 -1.303915 0.503112 15 1 0 -1.389477 -0.718936 1.398543 16 1 0 -2.225202 -1.731751 0.135111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316386 2.073752 0.000000 4 H 2.093715 2.420636 1.073938 0.000000 5 H 2.090818 3.040664 1.072417 1.822221 0.000000 6 C 1.507431 2.207116 2.490647 3.476253 2.739338 7 H 2.141784 3.042655 2.687405 3.746912 2.544452 8 H 2.143334 2.426290 3.326555 4.215297 3.706580 9 C 2.988935 3.730670 3.161567 3.984062 2.967671 10 H 3.730657 4.602149 3.745208 4.619031 3.253522 11 C 2.526151 3.073737 3.303203 4.216276 3.424696 12 H 3.451920 3.991593 4.257566 5.226371 4.250862 13 H 2.753138 2.927266 3.670756 4.410827 4.043331 14 C 3.161594 3.745246 3.016462 3.526332 2.959706 15 H 2.967716 3.253581 2.959725 3.256204 3.262758 16 H 3.984090 4.619070 3.526336 3.882081 3.256188 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084540 1.752691 0.000000 9 C 2.526157 2.753146 3.451924 0.000000 10 H 3.073730 2.927258 3.991588 1.076155 0.000000 11 C 1.566899 2.172924 2.173474 1.507431 2.207115 12 H 2.173474 2.493172 2.461341 2.143333 2.426292 13 H 2.172923 3.055617 2.493170 2.141783 3.042658 14 C 3.303226 3.670784 4.257584 1.316386 2.073751 15 H 3.424730 4.043368 4.250890 2.090819 3.040664 16 H 4.216298 4.410855 5.226389 2.093715 2.420634 11 12 13 14 15 11 C 0.000000 12 H 1.084540 0.000000 13 H 1.083893 1.752691 0.000000 14 C 2.490650 3.326551 2.687400 0.000000 15 H 2.739342 3.706575 2.544444 1.072418 0.000000 16 H 3.476255 4.215292 3.746907 1.073938 1.822221 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): 4.6935392 3.2749435 2.1926393 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2238013170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000073 -0.000007 0.000000 Rot= 1.000000 0.000029 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684119584 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= 5.01D-02 3.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633377 0.001909205 -0.000491175 2 1 0.000203305 0.000073653 -0.000028812 3 6 0.001342051 0.006783894 -0.001000319 4 1 0.000353239 0.000784602 -0.000125683 5 1 -0.000031742 0.000666700 -0.000096271 6 6 -0.001272571 -0.000520244 -0.001055423 7 1 -0.000276027 -0.000154522 -0.000050793 8 1 -0.000055344 -0.000089969 -0.000291238 9 6 0.000261986 -0.001995548 0.000487565 10 1 0.000185764 -0.000111098 0.000027237 11 6 -0.001141291 0.000752104 0.001065315 12 1 -0.000034812 0.000098633 0.000291591 13 1 -0.000241056 0.000204224 0.000052898 14 6 0.000032402 -0.006915612 0.000994649 15 1 -0.000157431 -0.000648454 0.000097034 16 1 0.000198148 -0.000837570 0.000123426 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915612 RMS 0.001548764 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 = 0.006976292 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.96746 # 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 0.128152 1.492451 0.110152 2 1 0 0.291021 2.049823 1.016272 3 6 0 -1.037652 1.557179 -0.497660 4 1 0 -1.841446 2.162728 -0.122884 5 1 0 -1.239600 1.002803 -1.393438 6 6 0 1.254618 0.593453 -0.332632 7 1 0 1.246505 0.480890 -1.410689 8 1 0 2.211423 1.019291 -0.050381 9 6 0 -0.159636 -1.489414 -0.110030 10 1 0 -0.113275 -2.066900 -1.017005 11 6 0 1.121072 -0.822018 0.323043 12 1 0 1.976847 -1.422254 0.033482 13 1 0 1.143186 -0.710801 1.401044 14 6 0 -1.311494 -1.331175 0.507147 15 1 0 -1.396870 -0.749171 1.404095 16 1 0 -2.218966 -1.772081 0.139275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316330 2.073659 0.000000 4 H 2.093536 2.420298 1.073887 0.000000 5 H 2.090761 3.040683 1.072629 1.822623 0.000000 6 C 1.507707 2.206598 2.492088 3.477389 2.741167 7 H 2.141712 3.043787 2.685031 3.744659 2.540356 8 H 2.142351 2.426456 3.323533 4.211704 3.703192 9 C 3.003801 3.741370 3.194197 4.020795 3.004097 10 H 3.741357 4.609239 3.775995 4.655726 3.291411 11 C 2.527445 3.068717 3.315753 4.228957 3.442245 12 H 3.452399 3.982864 4.271573 5.239839 4.273468 13 H 2.747911 2.914667 3.674896 4.414471 4.052559 14 C 3.194221 3.776031 3.070377 3.589589 3.010788 15 H 3.004138 3.291467 3.010807 3.317902 3.304593 16 H 4.020818 4.655761 3.589590 3.961562 3.317883 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084656 1.752535 0.000000 9 C 2.527449 2.747916 3.452401 0.000000 10 H 3.068709 2.914657 3.982858 1.076217 0.000000 11 C 1.565664 2.172356 2.172263 1.507707 2.206597 12 H 2.172264 2.498197 2.454221 2.142351 2.426459 13 H 2.172355 3.055592 2.498195 2.141711 3.043790 14 C 3.315773 3.674920 4.271588 1.316330 2.073659 15 H 3.442274 4.052591 4.273492 2.090761 3.040683 16 H 4.228975 4.414494 5.239854 2.093536 2.420297 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492089 3.323528 2.685026 0.000000 15 H 2.741170 3.703186 2.540347 1.072629 0.000000 16 H 3.477390 4.211700 3.744654 1.073887 1.822623 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): 4.7154324 3.2135510 2.1707224 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7520174895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000049 -0.000005 0.000000 Rot= 1.000000 0.000013 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685150371 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= 5.00D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.08D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558528 0.001619630 -0.000470247 2 1 0.000175465 0.000034761 -0.000019495 3 6 0.001237771 0.005920111 -0.000800094 4 1 0.000312921 0.000665900 -0.000083794 5 1 -0.000018815 0.000610990 -0.000087087 6 6 -0.001172831 -0.000493641 -0.001062497 7 1 -0.000264438 -0.000150818 -0.000041828 8 1 -0.000059260 -0.000086731 -0.000287518 9 6 0.000243477 -0.001696956 0.000467039 10 1 0.000165776 -0.000067610 0.000018121 11 6 -0.001048464 0.000707091 0.001071554 12 1 -0.000039310 0.000096208 0.000287904 13 1 -0.000230463 0.000198401 0.000043839 14 6 0.000092987 -0.006047757 0.000794625 15 1 -0.000134217 -0.000596225 0.000087699 16 1 0.000180871 -0.000713353 0.000081780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006047757 RMS 0.001358188 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 = 0.007795476 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 6.28165 # 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 0.131208 1.499465 0.108253 2 1 0 0.300649 2.051502 1.016511 3 6 0 -1.032314 1.583761 -0.501419 4 1 0 -1.827552 2.199935 -0.125842 5 1 0 -1.240803 1.035027 -1.399409 6 6 0 1.249129 0.591050 -0.337618 7 1 0 1.231840 0.472095 -1.414932 8 1 0 2.209864 1.015271 -0.066058 9 6 0 -0.157957 -1.496884 -0.108150 10 1 0 -0.104145 -2.070384 -1.017319 11 6 0 1.116183 -0.818617 0.328071 12 1 0 1.976210 -1.418023 0.049168 13 1 0 1.130501 -0.699376 1.405397 14 6 0 -1.311291 -1.358288 0.510882 15 1 0 -1.404145 -0.780578 1.410100 16 1 0 -2.212397 -1.811253 0.142149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316279 2.073568 0.000000 4 H 2.093371 2.419968 1.073840 0.000000 5 H 2.090733 3.040718 1.072829 1.822981 0.000000 6 C 1.507902 2.205946 2.493449 3.478409 2.743042 7 H 2.141722 3.045251 2.682666 3.742601 2.535960 8 H 2.141410 2.427103 3.320307 4.208055 3.699367 9 C 3.018039 3.750497 3.226381 4.056394 3.041461 10 H 3.750484 4.614137 3.805315 4.690468 3.328898 11 C 2.528241 3.062128 3.327989 4.240669 3.460574 12 H 3.452428 3.972512 4.285448 5.252509 4.297092 13 H 2.741546 2.899520 3.677830 4.415969 4.061795 14 C 3.226402 3.805348 3.123817 3.651424 3.063028 15 H 3.041498 3.328950 3.063047 3.379622 3.349096 16 H 4.056413 4.690499 3.651423 4.038509 3.379602 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084767 1.752436 0.000000 9 C 2.528243 2.741549 3.452430 0.000000 10 H 3.062119 2.899508 3.972506 1.076283 0.000000 11 C 1.564601 2.171952 2.171318 1.507902 2.205946 12 H 2.171318 2.504041 2.447201 2.141409 2.427106 13 H 2.171951 3.055629 2.504040 2.141721 3.045253 14 C 3.328006 3.677849 4.285461 1.316279 2.073568 15 H 3.460599 4.061823 4.297112 2.090733 3.040718 16 H 4.240683 4.415987 5.252521 2.093371 2.419967 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 H 1.083999 1.752436 0.000000 14 C 2.493450 3.320302 2.682661 0.000000 15 H 2.743043 3.699361 2.535951 1.072829 0.000000 16 H 3.478410 4.208051 3.742597 1.073840 1.822981 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): 4.7385734 3.1544681 2.1495968 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3035809109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000024 -0.000002 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686056253 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= 5.00D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.05D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479262 0.001359292 -0.000444903 2 1 0.000148601 0.000003518 -0.000014223 3 6 0.001142294 0.005157655 -0.000644920 4 1 0.000277777 0.000565093 -0.000053250 5 1 -0.000006737 0.000557811 -0.000076463 6 6 -0.001070308 -0.000465552 -0.001036722 7 1 -0.000248996 -0.000143119 -0.000030257 8 1 -0.000063810 -0.000083633 -0.000277181 9 6 0.000215039 -0.001426228 0.000442146 10 1 0.000145321 -0.000031819 0.000013045 11 6 -0.000953436 0.000660085 0.001044938 12 1 -0.000044455 0.000094045 0.000277606 13 1 -0.000216869 0.000187920 0.000032146 14 6 0.000143290 -0.005281059 0.000639653 15 1 -0.000112325 -0.000546317 0.000076935 16 1 0.000165353 -0.000607691 0.000051448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281059 RMS 0.001189241 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 = 0.009059297 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 6.59585 # 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 0.134276 1.506125 0.106256 2 1 0 0.310050 2.051741 1.017267 3 6 0 -1.026782 1.610158 -0.504956 4 1 0 -1.813534 2.236061 -0.127717 5 1 0 -1.241600 1.068270 -1.405830 6 6 0 1.243414 0.588482 -0.343050 7 1 0 1.216250 0.462594 -1.419420 8 1 0 2.208139 1.011087 -0.082946 9 6 0 -0.156199 -1.504009 -0.106172 10 1 0 -0.094968 -2.072412 -1.018149 11 6 0 1.111107 -0.815012 0.333547 12 1 0 1.975451 -1.413600 0.066066 13 1 0 1.117047 -0.687082 1.410002 14 6 0 -1.310864 -1.385257 0.514395 15 1 0 -1.411213 -0.813062 1.416551 16 1 0 -2.205508 -1.849389 0.143939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073470 0.000000 4 H 2.093206 2.419622 1.073798 0.000000 5 H 2.090731 3.040761 1.073015 1.823298 0.000000 6 C 1.508023 2.205166 2.494760 3.479342 2.744994 7 H 2.141801 3.046970 2.680362 3.740758 2.531414 8 H 2.140507 2.428204 3.316881 4.204334 3.695131 9 C 3.031568 3.758039 3.258063 4.090886 3.079582 10 H 3.758027 4.616881 3.833140 4.723270 3.365850 11 C 2.528544 3.054085 3.339926 4.251510 3.479571 12 H 3.452004 3.960673 4.299137 5.264407 4.321524 13 H 2.734182 2.882123 3.679725 4.415614 4.071042 14 C 3.258082 3.833170 3.176836 3.711998 3.116385 15 H 3.079616 3.365898 3.116403 3.441479 3.396176 16 H 4.090902 4.723298 3.711997 4.113192 3.441458 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752384 0.000000 9 C 2.528546 2.734184 3.452005 0.000000 10 H 3.054076 2.882111 3.960666 1.076352 0.000000 11 C 1.563676 2.171687 2.170618 1.508023 2.205166 12 H 2.170618 2.510609 2.440380 2.140507 2.428207 13 H 2.171687 3.055687 2.510609 2.141800 3.046972 14 C 3.339940 3.679742 4.299147 1.316229 2.073470 15 H 3.479593 4.071067 4.321542 2.090730 3.040761 16 H 4.251522 4.415629 5.264417 2.093206 2.419622 11 12 13 14 15 11 C 0.000000 12 H 1.084871 0.000000 13 H 1.084046 1.752385 0.000000 14 C 2.494761 3.316877 2.680357 0.000000 15 H 2.744995 3.695125 2.531405 1.073015 0.000000 16 H 3.479342 4.204330 3.740754 1.073798 1.823298 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): 4.7629483 3.0976049 2.1292356 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8778899778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686851095 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= 4.99D-02 3.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.61D-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 0.000397838 0.001134937 -0.000416060 2 1 0.000122903 -0.000019711 -0.000012416 3 6 0.001055001 0.004483297 -0.000528251 4 1 0.000247143 0.000479200 -0.000032649 5 1 0.000004646 0.000506547 -0.000064928 6 6 -0.000967467 -0.000431660 -0.000979676 7 1 -0.000229823 -0.000131543 -0.000017274 8 1 -0.000068206 -0.000080384 -0.000260179 9 6 0.000177610 -0.001190414 0.000413792 10 1 0.000124510 -0.000004118 0.000011428 11 6 -0.000859442 0.000607318 0.000987068 12 1 -0.000049531 0.000091709 0.000260643 13 1 -0.000200364 0.000172919 0.000019017 14 6 0.000185169 -0.004602407 0.000523184 15 1 -0.000091483 -0.000498157 0.000065269 16 1 0.000151497 -0.000517531 0.000031032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602407 RMS 0.001039033 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 = 0.010792335 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 6.91005 # 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 0.137301 1.512440 0.104181 2 1 0 0.319090 2.050688 1.018471 3 6 0 -1.021034 1.636390 -0.508370 4 1 0 -1.799375 2.271262 -0.128785 5 1 0 -1.241899 1.102408 -1.412699 6 6 0 1.237500 0.585787 -0.348793 7 1 0 1.199960 0.452611 -1.424015 8 1 0 2.206203 1.006750 -0.100687 9 6 0 -0.154416 -1.510788 -0.104116 10 1 0 -0.085903 -2.073103 -1.019426 11 6 0 1.105862 -0.811244 0.339335 12 1 0 1.974520 -1.408988 0.083818 13 1 0 1.102997 -0.674181 1.414720 14 6 0 -1.310195 -1.412106 0.517783 15 1 0 -1.417959 -0.846520 1.423448 16 1 0 -2.198312 -1.886643 0.144921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076422 0.000000 3 C 1.316177 2.073360 0.000000 4 H 2.093035 2.419244 1.073761 0.000000 5 H 2.090752 3.040808 1.073186 1.823578 0.000000 6 C 1.508082 2.204274 2.496039 3.480208 2.747037 7 H 2.141930 3.048855 2.678161 3.739133 2.526863 8 H 2.139638 2.429716 3.313263 4.200529 3.690520 9 C 3.044404 3.764109 3.289251 4.124366 3.118301 10 H 3.764098 4.617650 3.859532 4.754234 3.402184 11 C 2.528422 3.044814 3.351597 4.261618 3.499096 12 H 3.451164 3.947579 4.312581 5.275578 4.346495 13 H 2.726059 2.862942 3.680832 4.413820 4.080331 14 C 3.289268 3.859559 3.229540 3.771544 3.170837 15 H 3.118331 3.402228 3.170853 3.503636 3.445728 16 H 4.124380 4.754258 3.771542 4.185957 3.503617 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084967 1.752368 0.000000 9 C 2.528423 2.726060 3.451164 0.000000 10 H 3.044805 2.862930 3.947572 1.076422 0.000000 11 C 1.562864 2.171540 2.170132 1.508082 2.204274 12 H 2.170132 2.517747 2.433826 2.139638 2.429719 13 H 2.171540 3.055728 2.517747 2.141929 3.048857 14 C 3.351609 3.680846 4.312590 1.316177 2.073360 15 H 3.499115 4.080353 4.346510 2.090752 3.040808 16 H 4.261627 4.413833 5.275586 2.093035 2.419245 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496039 3.313259 2.678157 0.000000 15 H 2.747038 3.690514 2.526855 1.073186 0.000000 16 H 3.480208 4.200525 3.739130 1.073761 1.823578 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): 4.7885899 3.0427503 2.1095565 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4729423486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000016 0.000002 0.000000 Rot= 1.000000 -0.000031 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687546360 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= 4.98D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-08 3.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-12 2.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.65D-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 0.000315960 0.000947618 -0.000384105 2 1 0.000098489 -0.000035238 -0.000013124 3 6 0.000974897 0.003884653 -0.000443866 4 1 0.000220218 0.000405707 -0.000020392 5 1 0.000015365 0.000456694 -0.000053206 6 6 -0.000865962 -0.000390077 -0.000895151 7 1 -0.000207407 -0.000116637 -0.000004327 8 1 -0.000071591 -0.000076533 -0.000237079 9 6 0.000132661 -0.000990875 0.000382350 10 1 0.000103511 0.000015777 0.000012319 11 6 -0.000768436 0.000547255 0.000901748 12 1 -0.000053776 0.000088593 0.000237575 13 1 -0.000181308 0.000154029 0.000005901 14 6 0.000219953 -0.003999458 0.000438994 15 1 -0.000071557 -0.000451255 0.000053424 16 1 0.000138983 -0.000440253 0.000018939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999458 RMS 0.000904759 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 = 0.012949131 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 7.22426 # 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 0.140225 1.518460 0.102055 2 1 0 0.327620 2.048549 1.020056 3 6 0 -1.015037 1.662497 -0.511784 4 1 0 -1.785057 2.305713 -0.129378 5 1 0 -1.241576 1.137320 -1.420041 6 6 0 1.231415 0.583025 -0.354683 7 1 0 1.183237 0.442424 -1.428570 8 1 0 2.204012 1.002285 -0.118846 9 6 0 -0.152675 -1.517256 -0.102008 10 1 0 -0.077134 -2.072630 -1.021079 11 6 0 1.100463 -0.807377 0.345272 12 1 0 1.973366 -1.404200 0.101989 13 1 0 1.088561 -0.660997 1.419400 14 6 0 -1.309258 -1.438879 0.521168 15 1 0 -1.424239 -0.880857 1.430813 16 1 0 -2.190820 -1.923191 0.145426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316122 2.073234 0.000000 4 H 2.092854 2.418829 1.073728 0.000000 5 H 2.090794 3.040853 1.073341 1.823822 0.000000 6 C 1.508093 2.203296 2.497296 3.481023 2.749166 7 H 2.142087 3.050817 2.676095 3.737714 2.522433 8 H 2.138796 2.431586 3.309465 4.196630 3.685569 9 C 3.056633 3.768910 3.320002 4.156984 3.157482 10 H 3.768899 4.616728 3.884614 4.783516 3.437860 11 C 2.527989 3.034623 3.363059 4.271165 3.518995 12 H 3.449978 3.933549 4.325726 5.286088 4.371699 13 H 2.717493 2.842560 3.681470 4.411095 4.089733 14 C 3.320017 3.884639 3.282087 3.830348 3.226404 15 H 3.157509 3.437899 3.226419 3.566317 3.497681 16 H 4.156996 4.783538 3.830346 4.257205 3.566298 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085055 1.752371 0.000000 9 C 2.527989 2.717494 3.449978 0.000000 10 H 3.034615 2.842549 3.933543 1.076493 0.000000 11 C 1.562147 2.171490 2.169817 1.508092 2.203296 12 H 2.169817 2.525260 2.427579 2.138796 2.431589 13 H 2.171490 3.055722 2.525260 2.142086 3.050818 14 C 3.363069 3.681482 4.325734 1.316122 2.073234 15 H 3.519011 4.089751 4.371712 2.090793 3.040853 16 H 4.271173 4.411106 5.286095 2.092854 2.418829 11 12 13 14 15 11 C 0.000000 12 H 1.085055 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497297 3.309461 2.676091 0.000000 15 H 2.749166 3.685563 2.522426 1.073341 0.000000 16 H 3.481023 4.196627 3.737712 1.073728 1.823822 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): 4.8155710 2.9896068 2.0904352 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0856153797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000028 0.000003 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688151499 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= 4.98D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-08 3.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234813 0.000794105 -0.000349292 2 1 0.000075383 -0.000044105 -0.000015198 3 6 0.000900992 0.003350517 -0.000385720 4 1 0.000196125 0.000342389 -0.000014666 5 1 0.000025460 0.000408136 -0.000042101 6 6 -0.000766938 -0.000340908 -0.000789156 7 1 -0.000182557 -0.000099337 0.000007154 8 1 -0.000073158 -0.000071645 -0.000209041 9 6 0.000081974 -0.000824662 0.000348065 10 1 0.000082536 0.000028886 0.000014569 11 6 -0.000681474 0.000480218 0.000794992 12 1 -0.000056473 0.000084116 0.000209556 13 1 -0.000160308 0.000132320 -0.000005766 14 6 0.000248750 -0.003461021 0.000381041 15 1 -0.000052484 -0.000405506 0.000042204 16 1 0.000127360 -0.000373503 0.000013359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461021 RMS 0.000783987 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 = 0.015454917 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 7.53848 # 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 0.142983 1.524247 0.099917 2 1 0 0.335458 2.045534 1.021980 3 6 0 -1.008751 1.688533 -0.515343 4 1 0 -1.770565 2.339587 -0.129865 5 1 0 -1.240466 1.172915 -1.427926 6 6 0 1.225185 0.580273 -0.360541 7 1 0 1.166377 0.432347 -1.432941 8 1 0 2.201529 0.997732 -0.136934 9 6 0 -0.151054 -1.523466 -0.099888 10 1 0 -0.068880 -2.071165 -1.023067 11 6 0 1.094919 -0.803494 0.351177 12 1 0 1.971942 -1.399271 0.120093 13 1 0 1.073969 -0.647894 1.423899 14 6 0 -1.308022 -1.465638 0.524697 15 1 0 -1.429872 -0.916014 1.438714 16 1 0 -2.183049 -1.959206 0.145823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076562 0.000000 3 C 1.316064 2.073092 0.000000 4 H 2.092664 2.418377 1.073697 0.000000 5 H 2.090853 3.040894 1.073481 1.824032 0.000000 6 C 1.508068 2.202264 2.498534 3.481798 2.751357 7 H 2.142250 3.052775 2.674167 3.736469 2.518205 8 H 2.137973 2.433761 3.305495 4.192631 3.680309 9 C 3.068377 3.772670 3.350401 4.188901 3.197025 10 H 3.772661 4.614425 3.908513 4.811266 3.472834 11 C 2.527389 3.023858 3.374386 4.280345 3.539127 12 H 3.448544 3.918949 4.338530 5.296026 4.396824 13 H 2.708849 2.821611 3.682020 4.408015 4.099373 14 C 3.350413 3.908535 3.334673 3.888719 3.283178 15 H 3.197049 3.472869 3.283192 3.629800 3.552059 16 H 4.188911 4.811286 3.888716 4.327328 3.629783 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085135 1.752379 0.000000 9 C 2.527389 2.708849 3.448545 0.000000 10 H 3.023850 2.821601 3.918943 1.076562 0.000000 11 C 1.561513 2.171517 2.169620 1.508068 2.202264 12 H 2.169620 2.532918 2.421652 2.137973 2.433764 13 H 2.171517 3.055650 2.532919 2.142250 3.052777 14 C 3.374395 3.682030 4.338536 1.316064 2.073092 15 H 3.539141 4.099389 4.396836 2.090853 3.040894 16 H 4.280352 4.408024 5.296032 2.092664 2.418377 11 12 13 14 15 11 C 0.000000 12 H 1.085135 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498534 3.305491 2.674164 0.000000 15 H 2.751358 3.680304 2.518199 1.073481 0.000000 16 H 3.481798 4.192628 3.736466 1.073697 1.824032 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): 4.8439895 2.9378431 2.0717291 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7121879408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000031 0.000003 0.000000 Rot= 1.000000 -0.000055 0.000005 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688674507 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= 4.97D-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= 1.79D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-08 3.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.73D-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 0.000155147 0.000668270 -0.000311964 2 1 0.000053508 -0.000047913 -0.000017619 3 6 0.000832580 0.002871279 -0.000347946 4 1 0.000174015 0.000287412 -0.000013570 5 1 0.000035021 0.000361159 -0.000032218 6 6 -0.000671218 -0.000285995 -0.000669280 7 1 -0.000156330 -0.000080834 0.000015997 8 1 -0.000072320 -0.000065396 -0.000177706 9 6 0.000027450 -0.000685903 0.000311272 10 1 0.000061808 0.000036795 0.000017159 11 6 -0.000598956 0.000408172 0.000674394 12 1 -0.000057094 0.000077846 0.000178221 13 1 -0.000138164 0.000109166 -0.000014805 14 6 0.000272647 -0.002977527 0.000343454 15 1 -0.000034225 -0.000361210 0.000032212 16 1 0.000116131 -0.000315321 0.000012399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977527 RMS 0.000674846 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 = 0.018248952 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 7.85270 # 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 0.145493 1.529861 0.097819 2 1 0 0.342364 2.041795 1.024262 3 6 0 -1.002123 1.714551 -0.519220 4 1 0 -1.755907 2.373016 -0.130634 5 1 0 -1.238345 1.209141 -1.436494 6 6 0 1.218844 0.577623 -0.366180 7 1 0 1.149697 0.422713 -1.436999 8 1 0 2.198729 0.993158 -0.154438 9 6 0 -0.149644 -1.529457 -0.097805 10 1 0 -0.061406 -2.068812 -1.025406 11 6 0 1.089245 -0.799687 0.356864 12 1 0 1.970206 -1.394261 0.137614 13 1 0 1.059466 -0.635260 1.428083 14 6 0 -1.306446 -1.492444 0.528540 15 1 0 -1.434628 -0.951984 1.447291 16 1 0 -2.175027 -1.994816 0.146501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.316006 2.072938 0.000000 4 H 2.092468 2.417899 1.073669 0.000000 5 H 2.090929 3.040933 1.073607 1.824211 0.000000 6 C 1.508023 2.201215 2.499744 3.482537 2.753573 7 H 2.142398 3.054672 2.672357 3.735345 2.514202 8 H 2.137163 2.436200 3.301353 4.188523 3.674751 9 C 3.079740 3.775573 3.380518 4.220244 3.236862 10 H 3.775565 4.610994 3.931286 4.837539 3.507015 11 C 2.526770 3.012851 3.385667 4.289358 3.559382 12 H 3.446977 3.904164 4.350964 5.305493 4.421574 13 H 2.700499 2.800702 3.682899 4.405184 4.109446 14 C 3.380529 3.931306 3.387511 3.946937 3.341341 15 H 3.236883 3.507046 3.341353 3.694414 3.609045 16 H 4.220253 4.837557 3.946935 4.396638 3.694399 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085210 1.752381 0.000000 9 C 2.526770 2.700499 3.446977 0.000000 10 H 3.012845 2.800692 3.904159 1.076630 0.000000 11 C 1.560951 2.171603 2.169488 1.508023 2.201215 12 H 2.169488 2.540480 2.416048 2.137162 2.436202 13 H 2.171603 3.055510 2.540480 2.142398 3.054673 14 C 3.385674 3.682908 4.350969 1.316006 2.072938 15 H 3.559394 4.109460 4.421584 2.090929 3.040933 16 H 4.289364 4.405191 5.305497 2.092469 2.417899 11 12 13 14 15 11 C 0.000000 12 H 1.085210 0.000000 13 H 1.084173 1.752381 0.000000 14 C 2.499744 3.301350 2.672355 0.000000 15 H 2.753573 3.674746 2.514197 1.073607 0.000000 16 H 3.482537 4.188521 3.735343 1.073669 1.824211 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): 4.8739455 2.8871553 2.0533078 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3490218593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000026 0.000003 0.000000 Rot= 1.000000 -0.000068 0.000007 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689122530 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= 4.96D-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= 1.77D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-12 2.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077353 0.000562882 -0.000272832 2 1 0.000032684 -0.000048578 -0.000019800 3 6 0.000769461 0.002439331 -0.000324882 4 1 0.000153141 0.000239382 -0.000015245 5 1 0.000044214 0.000316430 -0.000023754 6 6 -0.000579462 -0.000228353 -0.000543853 7 1 -0.000129873 -0.000062421 0.000021456 8 1 -0.000068794 -0.000057664 -0.000144977 9 6 -0.000029144 -0.000567574 0.000272675 10 1 0.000041511 0.000041419 0.000019502 11 6 -0.000520890 0.000334200 0.000548281 12 1 -0.000055370 0.000069609 0.000145473 13 1 -0.000115749 0.000086052 -0.000020462 14 6 0.000292847 -0.002541469 0.000320571 15 1 -0.000016742 -0.000319050 0.000023643 16 1 0.000104812 -0.000264195 0.000014204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541469 RMS 0.000576139 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 = 0.021348248 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 8.16691 # 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 0.147652 1.535321 0.095832 2 1 0 0.348011 2.037369 1.027002 3 6 0 -0.995097 1.740588 -0.523611 4 1 0 -1.741126 2.406058 -0.132079 5 1 0 -1.234914 1.246009 -1.445974 6 6 0 1.212434 0.575169 -0.371413 7 1 0 1.133532 0.413861 -1.440630 8 1 0 2.195601 0.988666 -0.170828 9 6 0 -0.148549 -1.535231 -0.095831 10 1 0 -0.055040 -2.065544 -1.028192 11 6 0 1.083463 -0.796061 0.362146 12 1 0 1.968123 -1.389267 0.154025 13 1 0 1.045316 -0.623491 1.431836 14 6 0 -1.304478 -1.519346 0.532895 15 1 0 -1.438214 -0.988835 1.456771 16 1 0 -2.166806 -2.030071 0.147853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076695 0.000000 3 C 1.315948 2.072780 0.000000 4 H 2.092274 2.417415 1.073642 0.000000 5 H 2.091019 3.040973 1.073720 1.824359 0.000000 6 C 1.507969 2.200186 2.500911 3.483238 2.755761 7 H 2.142510 3.056474 2.670616 3.734276 2.510386 8 H 2.136361 2.438886 3.297029 4.184295 3.668877 9 C 3.090753 3.777671 3.410371 4.251044 3.276945 10 H 3.777664 4.606536 3.952841 4.862215 3.540201 11 C 2.526264 3.001875 3.396994 4.298387 3.579696 12 H 3.445391 3.889562 4.363011 5.314592 4.445686 13 H 2.692800 2.780342 3.684552 4.403210 4.120227 14 C 3.410380 3.952858 3.440798 4.005203 3.401169 15 H 3.276963 3.540228 3.401179 3.760519 3.669031 16 H 4.251052 4.862230 4.005201 4.465289 3.760506 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526264 2.692800 3.445391 0.000000 10 H 3.001869 2.780334 3.889558 1.076695 0.000000 11 C 1.560454 2.171732 2.169369 1.507969 2.200186 12 H 2.169369 2.547692 2.410777 2.136360 2.438888 13 H 2.171732 3.055313 2.547693 2.142510 3.056475 14 C 3.397000 3.684560 4.363015 1.315948 2.072780 15 H 3.579707 4.120239 4.445695 2.091018 3.040973 16 H 4.298392 4.403216 5.314596 2.092274 2.417415 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500911 3.297026 2.670614 0.000000 15 H 2.755762 3.668873 2.510382 1.073720 0.000000 16 H 3.483239 4.184293 3.734274 1.073642 1.824359 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): 4.9055118 2.8373283 2.0350828 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9932777394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= -0.000014 0.000001 0.000000 Rot= 1.000000 -0.000081 0.000008 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689502415 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= 4.96D-02 3.19D-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= 1.76D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 8.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001466 0.000471369 -0.000233234 2 1 0.000012666 -0.000048011 -0.000021803 3 6 0.000712040 0.002049304 -0.000311237 4 1 0.000132968 0.000197371 -0.000018029 5 1 0.000053325 0.000274913 -0.000016234 6 6 -0.000492340 -0.000171596 -0.000420830 7 1 -0.000104266 -0.000045312 0.000023270 8 1 -0.000062590 -0.000048555 -0.000112736 9 6 -0.000086513 -0.000463229 0.000233606 10 1 0.000021769 0.000044680 0.000021662 11 6 -0.000447181 0.000261973 0.000424610 12 1 -0.000051276 0.000059509 0.000113191 13 1 -0.000093891 0.000064376 -0.000022468 14 6 0.000310727 -0.002147653 0.000307092 15 1 0.000000056 -0.000280028 0.000016021 16 1 0.000093040 -0.000219112 0.000017117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147653 RMS 0.000487338 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 = 0.000000164 at pt 35 Maximum DWI gradient std dev = 0.024952324 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 8.48110 # 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 0.149324 1.540587 0.094048 2 1 0 0.351957 2.032127 1.030391 3 6 0 -0.987609 1.766646 -0.528736 4 1 0 -1.726315 2.438659 -0.134579 5 1 0 -1.229783 1.283589 -1.456696 6 6 0 1.206018 0.573013 -0.376056 7 1 0 1.118250 0.406125 -1.443739 8 1 0 2.192147 0.984403 -0.185563 9 6 0 -0.147897 -1.540721 -0.094055 10 1 0 -0.050194 -2.061149 -1.031616 11 6 0 1.077614 -0.792725 0.366838 12 1 0 1.965664 -1.384435 0.168783 13 1 0 1.031815 -0.612986 1.435061 14 6 0 -1.302054 -1.546356 0.537979 15 1 0 -1.440256 -1.026711 1.467479 16 1 0 -2.158463 -2.064900 0.150260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076759 0.000000 3 C 1.315894 2.072630 0.000000 4 H 2.092086 2.416949 1.073615 0.000000 5 H 2.091121 3.041022 1.073826 1.824479 0.000000 6 C 1.507913 2.199210 2.502013 3.483895 2.757867 7 H 2.142571 3.058171 2.668874 3.733182 2.506665 8 H 2.135568 2.441838 3.292495 4.179930 3.662636 9 C 3.101320 3.778820 3.439875 4.281182 3.317227 10 H 3.778814 4.600925 3.972864 4.884909 3.572030 11 C 2.525962 2.991098 3.408457 4.307585 3.600061 12 H 3.443898 3.875476 4.374661 5.323419 4.468939 13 H 2.686073 2.760904 3.687441 4.402681 4.132080 14 C 3.439883 3.972879 3.494673 4.063580 3.463025 15 H 3.317242 3.572053 3.463034 3.828473 3.732637 16 H 4.281188 4.884922 4.063579 4.533203 3.828463 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085347 1.752332 0.000000 9 C 2.525962 2.686073 3.443898 0.000000 10 H 2.991094 2.760897 3.875472 1.076759 0.000000 11 C 1.560007 2.171885 2.169220 1.507913 2.199210 12 H 2.169220 2.554299 2.405877 2.135568 2.441840 13 H 2.171885 3.055086 2.554299 2.142571 3.058171 14 C 3.408462 3.687447 4.374665 1.315894 2.072630 15 H 3.600070 4.132090 4.468946 2.091121 3.041022 16 H 4.307589 4.402686 5.323422 2.092086 2.416949 11 12 13 14 15 11 C 0.000000 12 H 1.085347 0.000000 13 H 1.084206 1.752332 0.000000 14 C 2.502014 3.292493 2.668873 0.000000 15 H 2.757867 3.662632 2.506662 1.073826 0.000000 16 H 3.483896 4.179928 3.733181 1.073615 1.824479 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): 4.9386960 2.7882891 2.0170350 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6435590863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000007 -0.000001 0.000000 Rot= 1.000000 -0.000097 0.000009 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689821122 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 3.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-08 3.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.32D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072675 0.000389419 -0.000195082 2 1 -0.000006887 -0.000047857 -0.000024584 3 6 0.000661426 0.001698037 -0.000302273 4 1 0.000113137 0.000160964 -0.000020596 5 1 0.000062763 0.000237724 -0.000008372 6 6 -0.000410613 -0.000119159 -0.000306886 7 1 -0.000080400 -0.000030467 0.000021659 8 1 -0.000053995 -0.000038401 -0.000082598 9 6 -0.000143977 -0.000368608 0.000195977 10 1 0.000002568 0.000048257 0.000024598 11 6 -0.000377871 0.000195008 0.000310059 12 1 -0.000045017 0.000047927 0.000082994 13 1 -0.000073282 0.000045252 -0.000021037 14 6 0.000327938 -0.001793185 0.000298268 15 1 0.000016348 -0.000245318 0.000008058 16 1 0.000080536 -0.000179594 0.000019815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793185 RMS 0.000408541 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 = 0.029652240 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 8.79525 # 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 0.150335 1.545543 0.092572 2 1 0 0.353625 2.025754 1.034708 3 6 0 -0.979599 1.792665 -0.534827 4 1 0 -1.711638 2.470621 -0.138489 5 1 0 -1.222469 1.321994 -1.469066 6 6 0 1.199690 0.571253 -0.379924 7 1 0 1.104269 0.399836 -1.446248 8 1 0 2.188388 0.980562 -0.198080 9 6 0 -0.147837 -1.545780 -0.092584 10 1 0 -0.047375 -2.055210 -1.035950 11 6 0 1.071769 -0.789794 0.370756 12 1 0 1.962807 -1.379957 0.181325 13 1 0 1.019311 -0.604149 1.437677 14 6 0 -1.299103 -1.573430 0.544026 15 1 0 -1.440300 -1.065813 1.479819 16 1 0 -2.150117 -2.099076 0.154077 --------------------------------------------------------------------- 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 2.091913 2.416528 1.073587 0.000000 5 H 2.091239 3.041091 1.073927 1.824573 0.000000 6 C 1.507858 2.198313 2.503026 3.484496 2.759836 7 H 2.142569 3.059774 2.667052 3.731985 2.502919 8 H 2.134793 2.445107 3.287713 4.175408 3.655944 9 C 3.111184 3.778638 3.468807 4.310343 3.357628 10 H 3.778633 4.593766 3.990777 4.904931 3.601935 11 C 2.525910 2.980583 3.420129 4.317057 3.620513 12 H 3.442598 3.862201 4.385905 5.332052 4.491137 13 H 2.680597 2.742610 3.692036 4.404156 4.145450 14 C 3.468814 3.990789 3.549169 4.121936 3.527306 15 H 3.357640 3.601954 3.527313 3.898578 3.800657 16 H 4.310349 4.904942 4.121935 4.599999 3.898569 6 7 8 9 10 6 C 0.000000 7 H 1.084221 0.000000 8 H 1.085415 1.752279 0.000000 9 C 2.525910 2.680597 3.442598 0.000000 10 H 2.980579 2.742605 3.862198 1.076824 0.000000 11 C 1.559594 2.172045 2.169002 1.507858 2.198313 12 H 2.169002 2.560029 2.401434 2.134793 2.445109 13 H 2.172045 3.054869 2.560029 2.142568 3.059775 14 C 3.420133 3.692041 4.385908 1.315846 2.072500 15 H 3.620521 4.145458 4.491143 2.091239 3.041091 16 H 4.317061 4.404160 5.332055 2.091913 2.416528 11 12 13 14 15 11 C 0.000000 12 H 1.085415 0.000000 13 H 1.084221 1.752279 0.000000 14 C 2.503026 3.287711 2.667050 0.000000 15 H 2.759836 3.655941 2.502917 1.073927 0.000000 16 H 3.484496 4.175406 3.731984 1.073587 1.824573 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): 4.9733953 2.7401510 1.9992341 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3003787045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000034 -0.000003 0.000000 Rot= 1.000000 -0.000118 0.000011 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690086014 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= 4.93D-02 3.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-08 3.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145195 0.000315886 -0.000160645 2 1 -0.000026358 -0.000049351 -0.000030114 3 6 0.000619235 0.001384312 -0.000294129 4 1 0.000093543 0.000130131 -0.000022128 5 1 0.000073076 0.000206039 0.000002098 6 6 -0.000335236 -0.000073772 -0.000206747 7 1 -0.000058936 -0.000018458 0.000017305 8 1 -0.000043554 -0.000027750 -0.000055760 9 6 -0.000201425 -0.000282562 0.000162059 10 1 -0.000016216 0.000053434 0.000030279 11 6 -0.000313339 0.000136163 0.000209357 12 1 -0.000037013 0.000035501 0.000056082 13 1 -0.000054469 0.000029368 -0.000016846 14 6 0.000346268 -0.001477174 0.000290224 15 1 0.000032428 -0.000216174 -0.000002515 16 1 0.000067192 -0.000145593 0.000021480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477174 RMS 0.000340426 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 = 0.000000163 at pt 55 Maximum DWI gradient std dev = 0.036826824 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.10934 # 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 0.150479 1.549992 0.091522 2 1 0 0.352322 2.017790 1.040268 3 6 0 -0.971023 1.818499 -0.542105 4 1 0 -1.697333 2.501583 -0.144115 5 1 0 -1.212429 1.361312 -1.483510 6 6 0 1.193575 0.569984 -0.382836 7 1 0 1.092073 0.395309 -1.448089 8 1 0 2.184366 0.977382 -0.207791 9 6 0 -0.148535 -1.550177 -0.091531 10 1 0 -0.047180 -2.047141 -1.041504 11 6 0 1.066032 -0.787384 0.373716 12 1 0 1.959543 -1.376076 0.191066 13 1 0 1.008218 -0.597382 1.439611 14 6 0 -1.295552 -1.600430 0.551255 15 1 0 -1.437826 -1.106333 1.494211 16 1 0 -2.141933 -2.132201 0.159612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072406 0.000000 4 H 2.091760 2.416176 1.073558 0.000000 5 H 2.091374 3.041195 1.074030 1.824645 0.000000 6 C 1.507807 2.197516 2.503926 3.485027 2.761620 7 H 2.142497 3.061306 2.665078 3.730620 2.499030 8 H 2.134049 2.448772 3.282640 4.170711 3.648709 9 C 3.119930 3.776535 3.496781 4.338006 3.397976 10 H 3.776531 4.584435 4.005754 4.921302 3.629150 11 C 2.526104 2.970300 3.432048 4.326852 3.641095 12 H 3.441584 3.850017 4.396711 5.340537 4.512085 13 H 2.676616 2.725582 3.698793 4.408149 4.160816 14 C 3.496787 4.005763 3.604140 4.179890 3.594314 15 H 3.397987 3.629165 3.594319 3.970960 3.873874 16 H 4.338011 4.921310 4.179889 4.664963 3.970953 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085486 1.752213 0.000000 9 C 2.526104 2.676616 3.441584 0.000000 10 H 2.970296 2.725577 3.850015 1.076892 0.000000 11 C 1.559194 2.172191 2.168691 1.507807 2.197516 12 H 2.168691 2.564593 2.397582 2.134049 2.448774 13 H 2.172191 3.054714 2.564594 2.142497 3.061307 14 C 3.432051 3.698797 4.396714 1.315806 2.072406 15 H 3.641101 4.160823 4.512090 2.091374 3.041195 16 H 4.326855 4.408152 5.340539 2.091760 2.416176 11 12 13 14 15 11 C 0.000000 12 H 1.085486 0.000000 13 H 1.084240 1.752213 0.000000 14 C 2.503926 3.282638 2.665077 0.000000 15 H 2.761620 3.648707 2.499028 1.074030 0.000000 16 H 3.485027 4.170710 3.730619 1.073558 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0093495 2.6932418 1.9818465 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9663702808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000068 -0.000006 0.000000 Rot= 1.000000 -0.000143 0.000014 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690304977 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= 4.92D-02 3.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-08 3.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215540 0.000252564 -0.000132000 2 1 -0.000046075 -0.000053381 -0.000041262 3 6 0.000586944 0.001108407 -0.000284168 4 1 0.000074375 0.000104920 -0.000022431 5 1 0.000084846 0.000181012 0.000018250 6 6 -0.000267289 -0.000037076 -0.000123141 7 1 -0.000040345 -0.000009381 0.000011426 8 1 -0.000032214 -0.000017410 -0.000033004 9 6 -0.000258637 -0.000206960 0.000133924 10 1 -0.000034714 0.000061142 0.000041579 11 6 -0.000254310 0.000087252 0.000125240 12 1 -0.000028036 0.000023206 0.000033245 13 1 -0.000037905 0.000016909 -0.000011109 14 6 0.000367091 -0.001200175 0.000280313 15 1 0.000048625 -0.000193840 -0.000018778 16 1 0.000053185 -0.000117191 0.000021917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200175 RMS 0.000284145 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 = 0.000000171 at pt 63 Maximum DWI gradient std dev = 0.049101500 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.42336 # 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 0.149541 1.553693 0.090995 2 1 0 0.347343 2.007738 1.047328 3 6 0 -0.961878 1.843893 -0.550719 4 1 0 -1.683711 2.531044 -0.151666 5 1 0 -1.199161 1.401516 -1.500336 6 6 0 1.187836 0.569285 -0.384630 7 1 0 1.082183 0.392812 -1.449209 8 1 0 2.180147 0.975118 -0.214137 9 6 0 -0.150158 -1.553632 -0.090994 10 1 0 -0.050207 -2.036321 -1.048530 11 6 0 1.060546 -0.785606 0.375555 12 1 0 1.955884 -1.373054 0.197443 13 1 0 0.998995 -0.593046 1.440809 14 6 0 -1.291348 -1.627108 0.559815 15 1 0 -1.432332 -1.148340 1.510960 16 1 0 -2.134118 -2.163724 0.167076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091629 2.415909 1.073528 0.000000 5 H 2.091528 3.041344 1.074138 1.824700 0.000000 6 C 1.507758 2.196834 2.504692 3.485477 2.763180 7 H 2.142357 3.062789 2.662913 3.729051 2.494921 8 H 2.133358 2.452910 3.277252 4.165838 3.640858 9 C 3.127044 3.771822 3.523268 4.363490 3.437958 10 H 3.771819 4.572208 4.016843 4.932902 3.652800 11 C 2.526505 2.960188 3.444191 4.336943 3.661796 12 H 3.440938 3.839202 4.407021 5.348879 4.531556 13 H 2.674333 2.709900 3.708083 4.415068 4.178576 14 C 3.523272 4.016850 3.659192 4.236789 3.664053 15 H 3.437965 3.652811 3.664057 4.045416 3.952726 16 H 4.363493 4.932909 4.236788 4.727082 4.045410 6 7 8 9 10 6 C 0.000000 7 H 1.084266 0.000000 8 H 1.085564 1.752144 0.000000 9 C 2.526505 2.674333 3.440938 0.000000 10 H 2.960185 2.709897 3.839200 1.076966 0.000000 11 C 1.558786 2.172303 2.168269 1.507758 2.196834 12 H 2.168269 2.567704 2.394494 2.133358 2.452912 13 H 2.172303 3.054675 2.567704 2.142357 3.062789 14 C 3.444194 3.708086 4.407023 1.315776 2.072356 15 H 3.661800 4.178581 4.531560 2.091528 3.041344 16 H 4.336945 4.415070 5.348881 2.091629 2.415909 11 12 13 14 15 11 C 0.000000 12 H 1.085564 0.000000 13 H 1.084266 1.752144 0.000000 14 C 2.504692 3.277250 2.662912 0.000000 15 H 2.763180 3.640856 2.494919 1.074138 0.000000 16 H 3.485477 4.165837 3.729050 1.073528 1.824700 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): 5.0461172 2.6480945 1.9651218 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6460856710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000106 -0.000010 0.000000 Rot= 1.000000 -0.000174 0.000017 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690486339 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= 4.90D-02 3.09D-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= 1.67D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-08 3.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281728 0.000202628 -0.000110334 2 1 -0.000065981 -0.000060448 -0.000061091 3 6 0.000564780 0.000871554 -0.000271309 4 1 0.000056289 0.000085058 -0.000022050 5 1 0.000098299 0.000163488 0.000043217 6 6 -0.000207710 -0.000009551 -0.000057128 7 1 -0.000024962 -0.000002809 0.000005909 8 1 -0.000021530 -0.000008462 -0.000014813 9 6 -0.000314266 -0.000145297 0.000112745 10 1 -0.000052749 0.000071861 0.000061560 11 6 -0.000201605 0.000048926 0.000058776 12 1 -0.000019401 0.000012400 0.000014977 13 1 -0.000024013 0.000007520 -0.000005711 14 6 0.000390387 -0.000963439 0.000267452 15 1 0.000064972 -0.000179184 -0.000043864 16 1 0.000039215 -0.000094245 0.000021665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963439 RMS 0.000240967 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 = 0.000000173 at pt 83 Maximum DWI gradient std dev = 0.070242332 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 9.73729 # 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 0.147361 1.556423 0.091037 2 1 0 0.338174 1.995246 1.055948 3 6 0 -0.952218 1.868517 -0.560677 4 1 0 -1.671087 2.558466 -0.161180 5 1 0 -1.182367 1.442375 -1.519559 6 6 0 1.182631 0.569200 -0.385207 7 1 0 1.075036 0.392489 -1.449590 8 1 0 2.175814 0.973974 -0.216725 9 6 0 -0.152818 -1.555896 -0.091015 10 1 0 -0.056894 -2.022304 -1.057086 11 6 0 1.055458 -0.784531 0.376173 12 1 0 1.951870 -1.371107 0.200064 13 1 0 0.992044 -0.591367 1.441246 14 6 0 -1.286480 -1.653129 0.569714 15 1 0 -1.423483 -1.191665 1.530079 16 1 0 -2.126877 -2.193058 0.176510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077047 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091520 2.415729 1.073499 0.000000 5 H 2.091698 3.041537 1.074253 1.824747 0.000000 6 C 1.507714 2.196279 2.505313 3.485839 2.764490 7 H 2.142161 3.064232 2.660561 3.727284 2.490587 8 H 2.132742 2.457563 3.271559 4.160811 3.632377 9 C 3.132057 3.763935 3.547708 4.386119 3.477117 10 H 3.763933 4.556501 4.023247 4.938798 3.672134 11 C 2.527055 2.950212 3.456460 4.347232 3.682496 12 H 3.440723 3.829998 4.416743 5.357038 4.549311 13 H 2.673865 2.695657 3.720065 4.425097 4.198874 14 C 3.547711 4.023252 3.713691 4.291813 3.736046 15 H 3.477122 3.672143 3.736049 4.121304 4.036904 16 H 4.386122 4.938803 4.291813 4.785265 4.121300 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085652 1.752082 0.000000 9 C 2.527055 2.673865 3.440723 0.000000 10 H 2.950210 2.695654 3.829997 1.077047 0.000000 11 C 1.558352 2.172365 2.167732 1.507714 2.196279 12 H 2.167732 2.569137 2.392335 2.132742 2.457564 13 H 2.172365 3.054798 2.569138 2.142161 3.064232 14 C 3.456462 3.720067 4.416745 1.315753 2.072354 15 H 3.682499 4.198877 4.549313 2.091698 3.041537 16 H 4.347234 4.425099 5.357040 2.091520 2.415729 11 12 13 14 15 11 C 0.000000 12 H 1.085652 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505314 3.271558 2.660560 0.000000 15 H 2.764490 3.632375 2.490587 1.074253 0.000000 16 H 3.485839 4.160810 3.727284 1.073499 1.824747 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): 5.0831424 2.6053420 1.9493366 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3450005776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000147 -0.000014 -0.000001 Rot= 1.000000 -0.000206 0.000020 0.000001 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690638441 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= 4.88D-02 3.09D-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= 1.64D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.55D-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 -0.000339646 0.000168050 -0.000095500 2 1 -0.000085154 -0.000070320 -0.000090879 3 6 0.000550414 0.000675150 -0.000256016 4 1 0.000040421 0.000069583 -0.000022008 5 1 0.000112673 0.000153330 0.000078097 6 6 -0.000157018 0.000009481 -0.000008492 7 1 -0.000012969 0.000002093 0.000003050 8 1 -0.000013603 -0.000002124 -0.000001407 9 6 -0.000364651 -0.000100294 0.000098346 10 1 -0.000069449 0.000085185 0.000091491 11 6 -0.000155864 0.000020618 0.000009752 12 1 -0.000012936 0.000004677 0.000001514 13 1 -0.000013153 0.000000420 -0.000002945 14 6 0.000413609 -0.000767892 0.000252124 15 1 0.000080739 -0.000171928 -0.000078864 16 1 0.000026588 -0.000076029 0.000021737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767892 RMS 0.000211338 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 = 0.103045860 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 10.05118 # 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 0.143903 1.558061 0.091598 2 1 0 0.324721 1.980258 1.065901 3 6 0 -0.942150 1.892069 -0.571796 4 1 0 -1.659671 2.583478 -0.172466 5 1 0 -1.162103 1.483504 -1.540799 6 6 0 1.178065 0.569707 -0.384587 7 1 0 1.070808 0.394266 -1.449265 8 1 0 2.171445 0.974020 -0.215525 9 6 0 -0.156529 -1.556846 -0.091548 10 1 0 -0.067322 -2.005020 -1.066941 11 6 0 1.050875 -0.784158 0.375590 12 1 0 1.947563 -1.370319 0.198899 13 1 0 0.987553 -0.592305 1.440957 14 6 0 -1.280998 -1.678176 0.580770 15 1 0 -1.411263 -1.235918 1.551188 16 1 0 -2.120349 -2.219795 0.187724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315737 2.072387 0.000000 4 H 2.091432 2.415624 1.073474 0.000000 5 H 2.091873 3.041759 1.074371 1.824788 0.000000 6 C 1.507676 2.195852 2.505793 3.486117 2.765545 7 H 2.141923 3.065628 2.658075 3.725369 2.486103 8 H 2.132219 2.462713 3.265611 4.155678 3.623323 9 C 3.134717 3.752651 3.569713 4.405481 3.515001 10 H 3.752649 4.537086 4.024648 4.938620 3.686853 11 C 2.527695 2.940378 3.468699 4.357567 3.702986 12 H 3.440947 3.822522 4.425787 5.364938 4.565181 13 H 2.675180 2.682926 3.734573 4.438076 4.221477 14 C 3.569715 4.024652 3.766945 4.344243 3.809384 15 H 3.515005 3.686859 3.809387 4.197675 4.125254 16 H 4.405483 4.938624 4.344243 4.838739 4.197672 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085751 1.752037 0.000000 9 C 2.527695 2.675180 3.440947 0.000000 10 H 2.940377 2.682924 3.822521 1.077131 0.000000 11 C 1.557883 2.172366 2.167092 1.507676 2.195851 12 H 2.167092 2.568833 2.391192 2.132219 2.462714 13 H 2.172367 3.055100 2.568833 2.141923 3.065628 14 C 3.468701 3.734575 4.425788 1.315737 2.072387 15 H 3.702989 4.221480 4.565183 2.091873 3.041759 16 H 4.357568 4.438078 5.364939 2.091432 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085751 0.000000 13 H 1.084354 1.752037 0.000000 14 C 2.505793 3.265611 2.658075 0.000000 15 H 2.765545 3.623322 2.486102 1.074371 0.000000 16 H 3.486117 4.155677 3.725369 1.073474 1.824788 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): 5.1199531 2.5654880 1.9346913 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0676431356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000187 -0.000018 -0.000001 Rot= 1.000000 -0.000236 0.000023 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690768893 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= 4.86D-02 3.10D-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= 1.61D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-05 7.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.49D-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 -0.000384412 0.000147689 -0.000086267 2 1 -0.000101727 -0.000081512 -0.000128148 3 6 0.000539470 0.000519318 -0.000239583 4 1 0.000027974 0.000057149 -0.000023165 5 1 0.000125980 0.000148759 0.000120021 6 6 -0.000115304 0.000021630 0.000024316 7 1 -0.000004292 0.000006171 0.000004394 8 1 -0.000010090 0.000000876 0.000007398 9 6 -0.000404792 -0.000071761 0.000089454 10 1 -0.000083287 0.000099305 0.000128883 11 6 -0.000117498 0.000000765 -0.000023378 12 1 -0.000010131 0.000001070 -0.000007317 13 1 -0.000005424 -0.000005236 -0.000004355 14 6 0.000432447 -0.000612824 0.000235660 15 1 0.000094338 -0.000169948 -0.000120898 16 1 0.000016750 -0.000061451 0.000022985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612824 RMS 0.000193661 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 = 0.000000232 at pt 15 Maximum DWI gradient std dev = 0.146059735 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 10.36509 # 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 0.139273 1.558639 0.092544 2 1 0 0.307360 1.963033 1.076714 3 6 0 -0.931788 1.914414 -0.583753 4 1 0 -1.649477 2.606039 -0.185156 5 1 0 -1.138766 1.524530 -1.563377 6 6 0 1.174137 0.570718 -0.382924 7 1 0 1.069312 0.397842 -1.448324 8 1 0 2.167081 0.975161 -0.210933 9 6 0 -0.161191 -1.556529 -0.092456 10 1 0 -0.081165 -1.984793 -1.077628 11 6 0 1.046814 -0.784400 0.373959 12 1 0 1.943026 -1.370603 0.194343 13 1 0 0.985396 -0.595530 1.440031 14 6 0 -1.274991 -1.702096 0.592661 15 1 0 -1.395996 -1.280658 1.573610 16 1 0 -2.114543 -2.243895 0.200349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077208 0.000000 3 C 1.315723 2.072439 0.000000 4 H 2.091361 2.415571 1.073453 0.000000 5 H 2.092038 3.041981 1.074482 1.824823 0.000000 6 C 1.507648 2.195538 2.506147 3.486322 2.766361 7 H 2.141657 3.066954 2.655536 3.723377 2.481586 8 H 2.131795 2.468296 3.259475 4.150487 3.613798 9 C 3.135088 3.738157 3.589239 4.421601 3.551364 10 H 3.738155 4.514141 4.021354 4.932732 3.697272 11 C 2.528369 2.930706 3.480757 4.367798 3.723061 12 H 3.441561 3.816687 4.434109 5.372501 4.579172 13 H 2.678075 2.671699 3.751148 4.453518 4.245842 14 C 3.589241 4.021357 3.818492 4.393775 3.883062 15 H 3.551367 3.697277 3.883064 4.273631 4.216152 16 H 4.421603 4.932735 4.393775 4.887408 4.273629 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085860 1.752007 0.000000 9 C 2.528370 2.678075 3.441561 0.000000 10 H 2.930706 2.671697 3.816687 1.077208 0.000000 11 C 1.557378 2.172307 2.166368 1.507648 2.195538 12 H 2.166368 2.566930 2.391037 2.131795 2.468297 13 H 2.172307 3.055556 2.566930 2.141657 3.066954 14 C 3.480758 3.751149 4.434109 1.315722 2.072439 15 H 3.723063 4.245844 4.579173 2.092038 3.041981 16 H 4.367799 4.453519 5.372502 2.091361 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085860 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506147 3.259475 2.655536 0.000000 15 H 2.766361 3.613797 2.481586 1.074482 0.000000 16 H 3.486322 4.150486 3.723377 1.073453 1.824823 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): 5.1563945 2.5286787 1.9212192 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8157304661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000221 -0.000021 -0.000001 Rot= 1.000000 -0.000260 0.000025 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690883837 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= 4.83D-02 3.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 -0.000413494 0.000137801 -0.000081256 2 1 -0.000113807 -0.000091632 -0.000167254 3 6 0.000528165 0.000401200 -0.000222989 4 1 0.000019454 0.000046780 -0.000025555 5 1 0.000135940 0.000146778 0.000162976 6 6 -0.000082414 0.000028843 0.000044188 7 1 0.000001475 0.000009800 0.000009505 8 1 -0.000010937 0.000000897 0.000012337 9 6 -0.000431500 -0.000056503 0.000084667 10 1 -0.000092904 0.000111514 0.000168078 11 6 -0.000086749 -0.000012570 -0.000043506 12 1 -0.000011006 0.000001214 -0.000012249 13 1 -0.000000495 -0.000009894 -0.000009510 14 6 0.000443739 -0.000494707 0.000219067 15 1 0.000104151 -0.000169871 -0.000163934 16 1 0.000010382 -0.000049650 0.000025434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528165 RMS 0.000184318 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 = 0.000000312 at pt 17 Maximum DWI gradient std dev = 0.193179861 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.67910 # 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 0.133669 1.558304 0.093693 2 1 0 0.286760 1.944005 1.087834 3 6 0 -0.921212 1.935621 -0.596199 4 1 0 -1.640331 2.626437 -0.198826 5 1 0 -1.112918 1.565243 -1.586549 6 6 0 1.170755 0.572106 -0.380450 7 1 0 1.070088 0.402791 -1.446889 8 1 0 2.162716 0.977180 -0.203626 9 6 0 -0.166638 -1.555131 -0.093560 10 1 0 -0.097848 -1.962179 -1.088597 11 6 0 1.043209 -0.785115 0.371513 12 1 0 1.938297 -1.371747 0.187073 13 1 0 0.985203 -0.600534 1.438593 14 6 0 -1.268553 -1.724940 0.605038 15 1 0 -1.378200 -1.325569 1.596605 16 1 0 -2.109345 -2.265674 0.213961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077273 0.000000 3 C 1.315710 2.072494 0.000000 4 H 2.091304 2.415551 1.073436 0.000000 5 H 2.092185 3.042183 1.074581 1.824849 0.000000 6 C 1.507630 2.195316 2.506401 3.486470 2.766976 7 H 2.141374 3.068186 2.653020 3.721376 2.477159 8 H 2.131463 2.474233 3.253203 4.145267 3.603896 9 C 3.133485 3.720916 3.606575 4.434904 3.586251 10 H 3.720915 4.488100 4.014129 4.922026 3.704190 11 C 2.529044 2.921203 3.492538 4.377827 3.742603 12 H 3.442470 3.812237 4.441733 5.379682 4.591465 13 H 2.682247 2.661866 3.769202 4.470785 4.271321 14 C 3.606576 4.014131 3.868246 4.440597 3.956334 15 H 3.586253 3.704193 3.956335 4.348636 4.308089 16 H 4.434904 4.922028 4.440597 4.931847 4.348635 6 7 8 9 10 6 C 0.000000 7 H 1.084478 0.000000 8 H 1.085973 1.751988 0.000000 9 C 2.529044 2.682247 3.442470 0.000000 10 H 2.921202 2.661866 3.812237 1.077273 0.000000 11 C 1.556845 2.172195 2.165587 1.507630 2.195316 12 H 2.165587 2.563709 2.391750 2.131463 2.474233 13 H 2.172195 3.056120 2.563709 2.141374 3.068186 14 C 3.492539 3.769202 4.441733 1.315710 2.072494 15 H 3.742604 4.271322 4.591466 2.092185 3.042183 16 H 4.377827 4.470785 5.379682 2.091304 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085973 0.000000 13 H 1.084478 1.751988 0.000000 14 C 2.506401 3.253203 2.653020 0.000000 15 H 2.766976 3.603896 2.477158 1.074581 0.000000 16 H 3.486470 4.145267 3.721376 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1926926 2.4946703 1.9087835 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5877724521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000248 -0.000024 -0.000001 Rot= 1.000000 -0.000277 0.000027 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690987653 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= 4.80D-02 3.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.12D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.39D-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 -0.000428441 0.000134328 -0.000079538 2 1 -0.000120652 -0.000098714 -0.000202859 3 6 0.000515339 0.000314530 -0.000206423 4 1 0.000014355 0.000038173 -0.000028479 5 1 0.000141360 0.000144687 0.000201503 6 6 -0.000057788 0.000032773 0.000054717 7 1 0.000004975 0.000012862 0.000016387 8 1 -0.000014491 -0.000000856 0.000014504 9 6 -0.000445529 -0.000050241 0.000083065 10 1 -0.000097989 0.000119745 0.000203734 11 6 -0.000063410 -0.000021114 -0.000054228 12 1 -0.000014178 0.000003615 -0.000014388 13 1 0.000002301 -0.000013562 -0.000016417 14 6 0.000447544 -0.000407171 0.000202537 15 1 0.000109562 -0.000168824 -0.000202507 16 1 0.000007041 -0.000040232 0.000028393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515339 RMS 0.000179440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 21 Maximum DWI gradient std dev = 0.237765906 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.99319 # 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 0.127302 1.557254 0.094870 2 1 0 0.263625 1.923625 1.098769 3 6 0 -0.910455 1.955893 -0.608844 4 1 0 -1.631969 2.645130 -0.213112 5 1 0 -1.085098 1.605599 -1.609691 6 6 0 1.167779 0.573748 -0.377406 7 1 0 1.072588 0.408685 -1.445080 8 1 0 2.158314 0.979835 -0.194324 9 6 0 -0.172697 -1.552886 -0.094687 10 1 0 -0.116759 -1.937755 -1.099362 11 6 0 1.039950 -0.786158 0.368494 12 1 0 1.933396 -1.373506 0.177808 13 1 0 0.986518 -0.606796 1.436768 14 6 0 -1.261758 -1.746901 0.617612 15 1 0 -1.358400 -1.370506 1.619554 16 1 0 -2.104586 -2.285629 0.228195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072546 0.000000 4 H 2.091258 2.415549 1.073421 0.000000 5 H 2.092314 3.042359 1.074663 1.824863 0.000000 6 C 1.507621 2.195166 2.506581 3.486575 2.767435 7 H 2.141079 3.069304 2.650586 3.719416 2.472915 8 H 2.131210 2.480458 3.246823 4.140024 3.593684 9 C 3.130319 3.701465 3.622179 4.445991 3.619909 10 H 3.701464 4.459453 4.003880 4.907559 3.708567 11 C 2.529699 2.911856 3.504015 4.387614 3.761588 12 H 3.443575 3.808855 4.448732 5.386472 4.602339 13 H 2.687388 2.653271 3.788194 4.489276 4.297348 14 C 3.622179 4.003881 3.916413 4.485209 4.028814 15 H 3.619910 3.708569 4.028815 4.422538 4.399991 16 H 4.445992 4.907560 4.485208 4.972978 4.422537 6 7 8 9 10 6 C 0.000000 7 H 1.084543 0.000000 8 H 1.086087 1.751971 0.000000 9 C 2.529699 2.687388 3.443575 0.000000 10 H 2.911855 2.653271 3.808855 1.077323 0.000000 11 C 1.556294 2.172042 2.164770 1.507621 2.195166 12 H 2.164770 2.559484 2.393174 2.131210 2.480458 13 H 2.172042 3.056739 2.559484 2.141079 3.069304 14 C 3.504015 3.788195 4.448732 1.315700 2.072546 15 H 3.761589 4.297348 4.602339 2.092314 3.042359 16 H 4.387614 4.489277 5.386472 2.091258 2.415549 11 12 13 14 15 11 C 0.000000 12 H 1.086087 0.000000 13 H 1.084543 1.751971 0.000000 14 C 2.506581 3.246823 2.650585 0.000000 15 H 2.767435 3.593683 2.472914 1.074663 0.000000 16 H 3.486575 4.140024 3.719416 1.073421 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2293188 2.4629953 1.8971555 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3802618814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000269 -0.000026 -0.000001 Rot= 1.000000 -0.000288 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691083156 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= 4.78D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 7.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.11D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.35D-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 -0.000433226 0.000134463 -0.000080492 2 1 -0.000122793 -0.000102073 -0.000232441 3 6 0.000501686 0.000251232 -0.000189615 4 1 0.000011636 0.000031292 -0.000031183 5 1 0.000142435 0.000141075 0.000233208 6 6 -0.000040217 0.000034558 0.000059184 7 1 0.000006875 0.000015146 0.000023087 8 1 -0.000018872 -0.000003186 0.000014939 9 6 -0.000450248 -0.000049461 0.000084058 10 1 -0.000099215 0.000123430 0.000233331 11 6 -0.000046539 -0.000026211 -0.000058834 12 1 -0.000018038 0.000006737 -0.000014791 13 1 0.000003677 -0.000016161 -0.000023130 14 6 0.000446078 -0.000342418 0.000185790 15 1 0.000111054 -0.000165460 -0.000234224 16 1 0.000005706 -0.000032960 0.000031113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501686 RMS 0.000176410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000412 at pt 23 Maximum DWI gradient std dev = 0.276465317 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.30734 # 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 0.120352 1.555675 0.095937 2 1 0 0.238551 1.902274 1.109148 3 6 0 -0.899521 1.975464 -0.621484 4 1 0 -1.624122 2.662581 -0.227751 5 1 0 -1.055727 1.645651 -1.632359 6 6 0 1.165073 0.575545 -0.373989 7 1 0 1.076323 0.415179 -1.442996 8 1 0 2.153830 0.982916 -0.183636 9 6 0 -0.179226 -1.550010 -0.095699 10 1 0 -0.137385 -1.912006 -1.109557 11 6 0 1.036925 -0.787404 0.365101 12 1 0 1.928321 -1.375668 0.167159 13 1 0 0.988930 -0.613881 1.434660 14 6 0 -1.254655 -1.768206 0.630179 15 1 0 -1.337023 -1.415440 1.642018 16 1 0 -2.100093 -2.304267 0.242784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072595 0.000000 4 H 2.091221 2.415557 1.073407 0.000000 5 H 2.092430 3.042511 1.074730 1.824868 0.000000 6 C 1.507623 2.195074 2.506706 3.486648 2.767774 7 H 2.140777 3.070302 2.648269 3.717531 2.468917 8 H 2.131020 2.486926 3.240342 4.134748 3.583192 9 C 3.125979 3.680279 3.636515 4.455455 3.652646 10 H 3.680279 4.428624 3.991427 4.890278 3.711280 11 C 2.530330 2.902649 3.515197 4.397163 3.780052 12 H 3.444793 3.806254 4.455192 5.392890 4.612068 13 H 2.693247 2.645763 3.807714 4.508532 4.323507 14 C 3.636515 3.991428 3.963313 4.528181 4.100375 15 H 3.652647 3.711281 4.100375 4.495411 4.491208 16 H 4.455456 4.890279 4.528181 5.011739 4.495410 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086197 1.751952 0.000000 9 C 2.530330 2.693247 3.444793 0.000000 10 H 2.902649 2.645763 3.806254 1.077358 0.000000 11 C 1.555734 2.171859 2.163937 1.507623 2.195074 12 H 2.163937 2.554532 2.395168 2.131020 2.486927 13 H 2.171859 3.057369 2.554532 2.140777 3.070302 14 C 3.515197 3.807714 4.455192 1.315696 2.072595 15 H 3.780052 4.323507 4.612069 2.092430 3.042511 16 H 4.397163 4.508532 5.392890 2.091221 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086197 0.000000 13 H 1.084606 1.751952 0.000000 14 C 2.506706 3.240341 2.648269 0.000000 15 H 2.767774 3.583192 2.468917 1.074730 0.000000 16 H 3.486648 4.134748 3.717531 1.073407 1.824868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2668076 2.4331564 1.8860995 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1892228341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000285 -0.000027 -0.000001 Rot= 1.000000 -0.000293 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172010 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= 4.75D-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= 1.46D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-15 1.33D-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 -0.000431648 0.000136712 -0.000083531 2 1 -0.000121307 -0.000102047 -0.000255993 3 6 0.000487981 0.000203537 -0.000172207 4 1 0.000010330 0.000025963 -0.000033249 5 1 0.000140054 0.000135622 0.000258314 6 6 -0.000028046 0.000034916 0.000059943 7 1 0.000007716 0.000016603 0.000028607 8 1 -0.000022920 -0.000005394 0.000014378 9 6 -0.000449107 -0.000051973 0.000087085 10 1 -0.000097573 0.000123104 0.000256872 11 6 -0.000034666 -0.000028883 -0.000059690 12 1 -0.000021586 0.000009676 -0.000014198 13 1 0.000004180 -0.000017748 -0.000028656 14 6 0.000441581 -0.000292973 0.000168456 15 1 0.000109555 -0.000159636 -0.000259317 16 1 0.000005456 -0.000027482 0.000033185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487981 RMS 0.000173923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000448 at pt 23 Maximum DWI gradient std dev = 0.309303617 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.62152 # 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 0.112952 1.553716 0.096793 2 1 0 0.211977 1.880238 1.118715 3 6 0 -0.888398 1.994536 -0.633985 4 1 0 -1.616575 2.679171 -0.242570 5 1 0 -1.025104 1.685471 -1.654258 6 6 0 1.162528 0.577428 -0.370347 7 1 0 1.080916 0.422022 -1.440713 8 1 0 2.149224 0.986269 -0.172019 9 6 0 -0.186123 -1.546676 -0.096497 10 1 0 -0.159345 -1.885301 -1.118928 11 6 0 1.034037 -0.788764 0.361481 12 1 0 1.923068 -1.378072 0.155581 13 1 0 0.992116 -0.621472 1.432346 14 6 0 -1.247272 -1.789059 0.642606 15 1 0 -1.314380 -1.460385 1.663701 16 1 0 -2.095729 -2.322003 0.257554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315698 2.072643 0.000000 4 H 2.091191 2.415573 1.073393 0.000000 5 H 2.092537 3.042645 1.074786 1.824867 0.000000 6 C 1.507636 2.195032 2.506790 3.486698 2.768017 7 H 2.140470 3.071176 2.646093 3.715741 2.465203 8 H 2.130882 2.493612 3.233754 4.129423 3.572433 9 C 3.120775 3.657727 3.649968 4.463778 3.684736 10 H 3.657726 4.395932 3.977414 4.870927 3.713022 11 C 2.530942 2.893572 3.526112 4.406495 3.798040 12 H 3.446064 3.804214 4.461193 5.398965 4.620881 13 H 2.699643 2.639230 3.827474 4.528229 4.349516 14 C 3.649968 3.977415 4.009247 4.570011 4.171007 15 H 3.684737 3.713023 4.171008 4.567397 4.581370 16 H 4.463778 4.870928 4.570011 5.048907 4.567397 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086304 1.751925 0.000000 9 C 2.530942 2.699643 3.446064 0.000000 10 H 2.893571 2.639230 3.804214 1.077380 0.000000 11 C 1.555172 2.171659 2.163101 1.507636 2.195032 12 H 2.163101 2.549062 2.397619 2.130882 2.493612 13 H 2.171659 3.057979 2.549062 2.140470 3.071176 14 C 3.526112 3.827474 4.461193 1.315698 2.072643 15 H 3.798040 4.349516 4.620881 2.092537 3.042645 16 H 4.406495 4.528229 5.398965 2.091191 2.415573 11 12 13 14 15 11 C 0.000000 12 H 1.086304 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506790 3.233754 2.646093 0.000000 15 H 2.768017 3.572433 2.465203 1.074786 0.000000 16 H 3.486698 4.129423 3.715741 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3056413 2.4047355 1.8754188 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0111692111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000297 -0.000029 -0.000001 Rot= 1.000000 -0.000296 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255070 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= 4.72D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 8.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.02D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-15 1.31D-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 -0.000426123 0.000140401 -0.000088040 2 1 -0.000117175 -0.000099332 -0.000274619 3 6 0.000474280 0.000165158 -0.000153838 4 1 0.000009772 0.000021845 -0.000034572 5 1 0.000135105 0.000128490 0.000278154 6 6 -0.000019625 0.000034278 0.000058395 7 1 0.000007865 0.000017334 0.000032755 8 1 -0.000026205 -0.000007239 0.000013232 9 6 -0.000444353 -0.000056650 0.000091553 10 1 -0.000093887 0.000119637 0.000275467 11 6 -0.000026266 -0.000029863 -0.000058210 12 1 -0.000024449 0.000012112 -0.000013027 13 1 0.000004154 -0.000018490 -0.000032803 14 6 0.000435304 -0.000252671 0.000150167 15 1 0.000105899 -0.000151677 -0.000279123 16 1 0.000005704 -0.000023334 0.000034509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474280 RMS 0.000171410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338077280 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 11.93571 # 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 0.105200 1.551491 0.097370 2 1 0 0.184220 1.857730 1.127296 3 6 0 -0.877073 2.013264 -0.646266 4 1 0 -1.609163 2.695188 -0.257461 5 1 0 -0.993437 1.725121 -1.675197 6 6 0 1.160059 0.579348 -0.366581 7 1 0 1.086097 0.429039 -1.438284 8 1 0 2.144466 0.989785 -0.159794 9 6 0 -0.193314 -1.543013 -0.097014 10 1 0 -0.182370 -1.857908 -1.127303 11 6 0 1.031218 -0.790175 0.357736 12 1 0 1.917629 -1.380607 0.143398 13 1 0 0.995844 -0.629347 1.429881 14 6 0 -1.239628 -1.809612 0.654810 15 1 0 -1.290687 -1.505361 1.684416 16 1 0 -2.091388 -2.339150 0.272398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315708 2.072693 0.000000 4 H 2.091169 2.415597 1.073380 0.000000 5 H 2.092640 3.042766 1.074833 1.824862 0.000000 6 C 1.507660 2.195038 2.506840 3.486729 2.768179 7 H 2.140161 3.071928 2.644068 3.714054 2.461791 8 H 2.130787 2.500499 3.227052 4.124036 3.561404 9 C 3.114939 3.634078 3.662828 4.471322 3.716390 10 H 3.634078 4.361602 3.962320 4.850056 3.714312 11 C 2.531541 2.884620 3.536787 4.415635 3.815594 12 H 3.447349 3.802577 4.466799 5.404725 4.628946 13 H 2.706453 2.633600 3.847285 4.548156 4.375188 14 C 3.662828 3.962321 4.054457 4.611075 4.240740 15 H 3.716391 3.714313 4.240740 4.638634 4.670265 16 H 4.471322 4.850057 4.611075 5.085062 4.638634 6 7 8 9 10 6 C 0.000000 7 H 1.084717 0.000000 8 H 1.086405 1.751890 0.000000 9 C 2.531541 2.706453 3.447349 0.000000 10 H 2.884620 2.633599 3.802577 1.077393 0.000000 11 C 1.554615 2.171448 2.162271 1.507660 2.195038 12 H 2.162271 2.543223 2.400445 2.130787 2.500499 13 H 2.171448 3.058545 2.543223 2.140161 3.071928 14 C 3.536788 3.847285 4.466799 1.315708 2.072693 15 H 3.815594 4.375188 4.628946 2.092640 3.042766 16 H 4.415635 4.548156 5.404725 2.091169 2.415597 11 12 13 14 15 11 C 0.000000 12 H 1.086405 0.000000 13 H 1.084717 1.751890 0.000000 14 C 2.506840 3.227052 2.644068 0.000000 15 H 2.768179 3.561404 2.461791 1.074833 0.000000 16 H 3.486729 4.124036 3.714054 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3462153 2.3774187 1.8649658 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8433794466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000307 -0.000029 -0.000001 Rot= 1.000000 -0.000296 0.000029 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691332604 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= 4.70D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-08 3.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 1.90D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-15 1.26D-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 -0.000417750 0.000145273 -0.000093440 2 1 -0.000111060 -0.000094555 -0.000289513 3 6 0.000460007 0.000131440 -0.000134107 4 1 0.000009567 0.000018552 -0.000035178 5 1 0.000128198 0.000119900 0.000294109 6 6 -0.000013601 0.000032871 0.000055239 7 1 0.000007540 0.000017472 0.000035695 8 1 -0.000028679 -0.000008716 0.000011692 9 6 -0.000437021 -0.000063033 0.000096890 10 1 -0.000088675 0.000113771 0.000290317 11 6 -0.000020060 -0.000029633 -0.000055103 12 1 -0.000026584 0.000014033 -0.000011469 13 1 0.000003785 -0.000018561 -0.000035741 14 6 0.000427566 -0.000216835 0.000130524 15 1 0.000100630 -0.000141916 -0.000295031 16 1 0.000006136 -0.000020063 0.000035114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460007 RMS 0.000168607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000446 at pt 44 Maximum DWI gradient std dev = 0.365307024 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.24991 # 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 0.097162 1.549084 0.097620 2 1 0 0.155507 1.834913 1.134770 3 6 0 -0.865536 2.031761 -0.658271 4 1 0 -1.601769 2.710842 -0.272357 5 1 0 -0.960873 1.764639 -1.695048 6 6 0 1.157606 0.581274 -0.362763 7 1 0 1.091668 0.436112 -1.435748 8 1 0 2.139530 0.993388 -0.147190 9 6 0 -0.200746 -1.539118 -0.097202 10 1 0 -0.206265 -1.830030 -1.134565 11 6 0 1.028412 -0.791596 0.353939 12 1 0 1.911997 -1.383194 0.130836 13 1 0 0.999945 -0.637350 1.427305 14 6 0 -1.231734 -1.829979 0.666737 15 1 0 -1.266097 -1.550378 1.704037 16 1 0 -2.086995 -2.355938 0.287246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077396 0.000000 3 C 1.315727 2.072746 0.000000 4 H 2.091155 2.415631 1.073368 0.000000 5 H 2.092740 3.042879 1.074872 1.824855 0.000000 6 C 1.507697 2.195090 2.506859 3.486743 2.768265 7 H 2.139852 3.072557 2.642200 3.712476 2.458688 8 H 2.130727 2.507576 3.220225 4.118572 3.550098 9 C 3.108650 3.609538 3.675313 4.478359 3.747762 10 H 3.609537 4.325803 3.946508 4.828079 3.715538 11 C 2.532135 2.875797 3.547246 4.424609 3.832746 12 H 3.448621 3.801231 4.472057 5.410198 4.636387 13 H 2.713591 2.628828 3.867015 4.568167 4.400392 14 C 3.675313 3.946508 4.099119 4.651652 4.309602 15 H 3.747762 3.715538 4.309602 4.709225 4.757760 16 H 4.478359 4.828079 4.651652 5.120631 4.709225 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.086501 1.751843 0.000000 9 C 2.532135 2.713591 3.448621 0.000000 10 H 2.875797 2.628828 3.801231 1.077396 0.000000 11 C 1.554067 2.171231 2.161453 1.507697 2.195090 12 H 2.161453 2.537123 2.403583 2.130727 2.507576 13 H 2.171231 3.059053 2.537123 2.139852 3.072557 14 C 3.547246 3.867015 4.472058 1.315727 2.072746 15 H 3.832746 4.400392 4.636387 2.092740 3.042879 16 H 4.424609 4.568167 5.410198 2.091155 2.415631 11 12 13 14 15 11 C 0.000000 12 H 1.086501 0.000000 13 H 1.084766 1.751843 0.000000 14 C 2.506859 3.220225 2.642200 0.000000 15 H 2.768265 3.550098 2.458688 1.074872 0.000000 16 H 3.486743 4.118572 3.712476 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3888496 2.3509764 1.8546324 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6837798030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000315 -0.000030 -0.000001 Rot= 1.000000 -0.000295 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691404412 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= 4.67D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-08 3.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 1.75D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.21D-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 -0.000406773 0.000151279 -0.000099234 2 1 -0.000103317 -0.000088132 -0.000301534 3 6 0.000444271 0.000099050 -0.000112565 4 1 0.000009486 0.000015750 -0.000035101 5 1 0.000119655 0.000109978 0.000307187 6 6 -0.000008991 0.000030787 0.000050741 7 1 0.000006857 0.000017124 0.000037647 8 1 -0.000030406 -0.000009891 0.000009825 9 6 -0.000427345 -0.000071026 0.000102600 10 1 -0.000082203 0.000105981 0.000302282 11 6 -0.000015101 -0.000028469 -0.000050643 12 1 -0.000028041 0.000015515 -0.000009589 13 1 0.000003165 -0.000018089 -0.000037687 14 6 0.000418122 -0.000182023 0.000109084 15 1 0.000094031 -0.000130536 -0.000308049 16 1 0.000006589 -0.000017296 0.000035036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444271 RMS 0.000165359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.393704217 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.56410 # 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 0.088895 1.546569 0.097509 2 1 0 0.126020 1.811924 1.141052 3 6 0 -0.853778 2.050114 -0.669963 4 1 0 -1.594297 2.726297 -0.287209 5 1 0 -0.927527 1.804047 -1.713723 6 6 0 1.155122 0.583184 -0.358946 7 1 0 1.097480 0.443148 -1.433135 8 1 0 2.134402 0.997024 -0.134381 9 6 0 -0.208381 -1.535073 -0.097027 10 1 0 -0.230877 -1.801836 -1.140629 11 6 0 1.025579 -0.792994 0.350144 12 1 0 1.906166 -1.385776 0.118071 13 1 0 1.004287 -0.645363 1.424651 14 6 0 -1.223598 -1.850246 0.678349 15 1 0 -1.240728 -1.595435 1.722475 16 1 0 -2.082489 -2.372546 0.302050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072804 0.000000 4 H 2.091149 2.415678 1.073356 0.000000 5 H 2.092838 3.042986 1.074905 1.824848 0.000000 6 C 1.507747 2.195187 2.506850 3.486744 2.768276 7 H 2.139545 3.073064 2.640489 3.711008 2.455897 8 H 2.130697 2.514833 3.213264 4.113020 3.538505 9 C 3.102053 3.584279 3.687595 4.485110 3.778968 10 H 3.584279 4.288672 3.930274 4.805334 3.717008 11 C 2.532737 2.867114 3.557508 4.433439 3.849518 12 H 3.449861 3.800092 4.477012 5.415408 4.643303 13 H 2.720995 2.624889 3.886569 4.588159 4.425032 14 C 3.687595 3.930274 4.143370 4.691958 4.377616 15 H 3.778968 3.717009 4.377616 4.779248 4.843762 16 H 4.485110 4.805334 4.691958 5.155945 4.779248 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086592 1.751784 0.000000 9 C 2.532737 2.720995 3.449861 0.000000 10 H 2.867114 2.624889 3.800092 1.077392 0.000000 11 C 1.553530 2.171013 2.160652 1.507747 2.195187 12 H 2.160652 2.530845 2.406981 2.130697 2.514833 13 H 2.171013 3.059490 2.530845 2.139545 3.073064 14 C 3.557508 3.886569 4.477012 1.315753 2.072804 15 H 3.849519 4.425032 4.643303 2.092838 3.042986 16 H 4.433439 4.588159 5.415408 2.091149 2.415678 11 12 13 14 15 11 C 0.000000 12 H 1.086592 0.000000 13 H 1.084811 1.751784 0.000000 14 C 2.506850 3.213264 2.640489 0.000000 15 H 2.768276 3.538505 2.455897 1.074905 0.000000 16 H 3.486744 4.113020 3.711008 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4338188 2.3252326 1.8443352 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5306959346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000322 -0.000031 -0.000001 Rot= 1.000000 -0.000293 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691469912 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= 4.64D-02 3.52D-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= 1.31D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-08 3.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392996 0.000158458 -0.000105006 2 1 -0.000094106 -0.000080286 -0.000311098 3 6 0.000426101 0.000065591 -0.000088747 4 1 0.000009375 0.000013191 -0.000034331 5 1 0.000109600 0.000098739 0.000317927 6 6 -0.000005117 0.000028037 0.000044942 7 1 0.000005876 0.000016349 0.000038752 8 1 -0.000031428 -0.000010824 0.000007643 9 6 -0.000415145 -0.000080705 0.000108268 10 1 -0.000074581 0.000096515 0.000311778 11 6 -0.000010728 -0.000026513 -0.000044878 12 1 -0.000028848 0.000016623 -0.000007399 13 1 0.000002341 -0.000017140 -0.000038786 14 6 0.000406475 -0.000145695 0.000085387 15 1 0.000086218 -0.000117579 -0.000318717 16 1 0.000006963 -0.000014762 0.000034266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426101 RMS 0.000161566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426394672 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.87830 # 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 0.080447 1.544011 0.097009 2 1 0 0.095925 1.788899 1.146074 3 6 0 -0.841792 2.068398 -0.681314 4 1 0 -1.586664 2.741703 -0.301979 5 1 0 -0.893506 1.843354 -1.731154 6 6 0 1.152561 0.585059 -0.355180 7 1 0 1.103395 0.450068 -1.430476 8 1 0 2.129065 1.000647 -0.121524 9 6 0 -0.216182 -1.530952 -0.096461 10 1 0 -0.256069 -1.773491 -1.145428 11 6 0 1.022678 -0.794343 0.346400 12 1 0 1.900135 -1.388304 0.105260 13 1 0 1.008753 -0.653282 1.421950 14 6 0 -1.215226 -1.870489 0.689617 15 1 0 -1.214687 -1.640521 1.739663 16 1 0 -2.077814 -2.389136 0.316771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315786 2.072867 0.000000 4 H 2.091152 2.415740 1.073344 0.000000 5 H 2.092933 3.043087 1.074934 1.824839 0.000000 6 C 1.507811 2.195331 2.506812 3.486732 2.768213 7 H 2.139239 3.073447 2.638937 3.709651 2.453420 8 H 2.130689 2.522262 3.206158 4.107369 3.526613 9 C 3.095289 3.558471 3.699833 4.491774 3.810108 10 H 3.558471 4.250354 3.913897 4.782141 3.719001 11 C 2.533356 2.858582 3.567595 4.442148 3.865933 12 H 3.451059 3.799091 4.481702 5.420385 4.649781 13 H 2.728611 2.621757 3.905865 4.608041 4.449027 14 C 3.699833 3.913897 4.187330 4.732182 4.444802 15 H 3.810109 3.719001 4.444802 4.848768 4.928195 16 H 4.491774 4.782141 4.732182 5.191300 4.848768 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086678 1.751711 0.000000 9 C 2.533356 2.728611 3.451059 0.000000 10 H 2.858582 2.621757 3.799090 1.077380 0.000000 11 C 1.553007 2.170797 2.159869 1.507811 2.195331 12 H 2.159869 2.524458 2.410587 2.130689 2.522262 13 H 2.170797 3.059848 2.524458 2.139239 3.073447 14 C 3.567595 3.905865 4.481702 1.315786 2.072867 15 H 3.865933 4.449027 4.649781 2.092933 3.043087 16 H 4.442148 4.608041 5.420385 2.091152 2.415740 11 12 13 14 15 11 C 0.000000 12 H 1.086678 0.000000 13 H 1.084851 1.751711 0.000000 14 C 2.506812 3.206158 2.638937 0.000000 15 H 2.768213 3.526613 2.453420 1.074934 0.000000 16 H 3.486732 4.107369 3.709651 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4813845 2.3000344 1.8340018 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3825997583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000328 -0.000032 -0.000001 Rot= 1.000000 -0.000289 0.000028 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528194 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= 4.62D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 8.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-12 1.70D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.08D-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 -0.000376060 0.000166841 -0.000110403 2 1 -0.000083495 -0.000071106 -0.000318196 3 6 0.000404566 0.000029287 -0.000062225 4 1 0.000009113 0.000010699 -0.000032803 5 1 0.000098060 0.000086131 0.000326417 6 6 -0.000001509 0.000024602 0.000037807 7 1 0.000004636 0.000015166 0.000039046 8 1 -0.000031713 -0.000011535 0.000005153 9 6 -0.000400076 -0.000092167 0.000113536 10 1 -0.000065858 0.000085475 0.000318798 11 6 -0.000006474 -0.000023834 -0.000037775 12 1 -0.000028973 0.000017374 -0.000004908 13 1 0.000001347 -0.000015742 -0.000039070 14 6 0.000392045 -0.000105931 0.000059010 15 1 0.000077225 -0.000102995 -0.000327125 16 1 0.000007168 -0.000012265 0.000032737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404566 RMS 0.000157183 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 = 0.467397153 at pt 345 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 13.19250 # 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 0.071870 1.541486 0.096095 2 1 0 0.065397 1.765990 1.149784 3 6 0 -0.829568 2.086692 -0.692295 4 1 0 -1.578777 2.757216 -0.316623 5 1 0 -0.858922 1.882562 -1.747285 6 6 0 1.149879 0.586879 -0.351515 7 1 0 1.109270 0.456785 -1.427807 8 1 0 2.123510 1.004210 -0.108783 9 6 0 -0.224113 -1.526838 -0.095480 10 1 0 -0.281698 -1.745179 -1.148911 11 6 0 1.019669 -0.795615 0.342757 12 1 0 1.893901 -1.390733 0.092567 13 1 0 1.013218 -0.660994 1.419240 14 6 0 -1.206627 -1.890786 0.700514 15 1 0 -1.188085 -1.685615 1.755547 16 1 0 -2.072913 -2.405879 0.331363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315826 2.072936 0.000000 4 H 2.091165 2.415819 1.073334 0.000000 5 H 2.093025 3.043182 1.074958 1.824829 0.000000 6 C 1.507890 2.195519 2.506747 3.486709 2.768077 7 H 2.138937 3.073705 2.637549 3.708410 2.451262 8 H 2.130696 2.529848 3.198894 4.101604 3.514412 9 C 3.088514 3.532310 3.712191 4.498570 3.841282 10 H 3.532310 4.211031 3.897679 4.758852 3.721794 11 C 2.534010 2.850219 3.577528 4.450765 3.882012 12 H 3.452204 3.798162 4.486176 5.425164 4.655915 13 H 2.736378 2.619394 3.924821 4.627722 4.472300 14 C 3.712191 3.897679 4.231126 4.772523 4.511183 15 H 3.841282 3.721794 4.511183 4.917853 5.010995 16 H 4.498570 4.758852 4.772523 5.227007 4.917853 6 7 8 9 10 6 C 0.000000 7 H 1.084886 0.000000 8 H 1.086757 1.751622 0.000000 9 C 2.534010 2.736378 3.452204 0.000000 10 H 2.850219 2.619394 3.798162 1.077360 0.000000 11 C 1.552501 2.170584 2.159103 1.507890 2.195519 12 H 2.159103 2.518036 2.414335 2.130696 2.529848 13 H 2.170584 3.060120 2.518036 2.138937 3.073705 14 C 3.577528 3.924821 4.486176 1.315826 2.072936 15 H 3.882012 4.472300 4.655915 2.093025 3.043182 16 H 4.450765 4.627722 5.425164 2.091165 2.415819 11 12 13 14 15 11 C 0.000000 12 H 1.086757 0.000000 13 H 1.084886 1.751622 0.000000 14 C 2.506747 3.198894 2.637549 0.000000 15 H 2.768077 3.514412 2.451262 1.074958 0.000000 16 H 3.486709 4.101604 3.708410 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5318274 2.2752270 1.8235590 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2378811373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\am6913\Desktop\Third Year\Transition Structures\IRC f)\Test 5_chair b) IRC.chk" B after Tr= 0.000334 -0.000032 -0.000001 Rot= 1.000000 -0.000285 0.000027 0.000001 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578088 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= 4.59D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 8.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 1.67D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-15 1.03D-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 -0.000355622 0.000176335 -0.000115110 2 1 -0.000071553 -0.000060624 -0.000322405 3 6 0.000378824 -0.000011251 -0.000032656 4 1 0.000008571 0.000008148 -0.000030398 5 1 0.000085049 0.000072072 0.000332311 6 6 0.000002192 0.000020472 0.000029341 7 1 0.000003185 0.000013573 0.000038452 8 1 -0.000031153 -0.000011997 0.000002395 9 6 -0.000381786 -0.000105388 0.000118087 10 1 -0.000056101 0.000072905 0.000322920 11 6 -0.000001986 -0.000020492 -0.000029342 12 1 -0.000028312 0.000017718 -0.000002155 13 1 0.000000231 -0.000013901 -0.000038466 14 6 0.000374269 -0.000061206 0.000029616 15 1 0.000067087 -0.000086709 -0.000332925 16 1 0.000007103 -0.000009656 0.000030335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381786 RMS 0.000152241 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 = 0.522910130 at pt 341 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.50669 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001438 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31424 3 -0.00465 0.62837 4 -0.00964 0.94250 5 -0.01550 1.25661 6 -0.02165 1.57070 7 -0.02765 1.88476 8 -0.03322 2.19878 9 -0.03820 2.51269 10 -0.04253 2.82649 11 -0.04627 3.14028 12 -0.04953 3.45419 13 -0.05238 3.76824 14 -0.05489 4.08237 15 -0.05711 4.39654 16 -0.05906 4.71072 17 -0.06078 5.02490 18 -0.06229 5.33909 19 -0.06363 5.65328 20 -0.06480 5.96746 21 -0.06583 6.28165 22 -0.06673 6.59585 23 -0.06753 6.91005 24 -0.06822 7.22426 25 -0.06883 7.53848 26 -0.06935 7.85270 27 -0.06980 8.16691 28 -0.07018 8.48110 29 -0.07050 8.79525 30 -0.07076 9.10934 31 -0.07098 9.42336 32 -0.07116 9.73729 33 -0.07132 10.05118 34 -0.07145 10.36509 35 -0.07156 10.67910 36 -0.07167 10.99319 37 -0.07176 11.30734 38 -0.07185 11.62152 39 -0.07193 11.93571 40 -0.07201 12.24991 41 -0.07208 12.56410 42 -0.07215 12.87830 43 -0.07221 13.19250 44 -0.07226 13.50669 -------------------------------------------------------------------------- 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 0.071870 1.541486 0.096095 2 1 0 0.065397 1.765990 1.149784 3 6 0 -0.829568 2.086692 -0.692295 4 1 0 -1.578777 2.757216 -0.316623 5 1 0 -0.858922 1.882562 -1.747285 6 6 0 1.149879 0.586879 -0.351515 7 1 0 1.109270 0.456785 -1.427807 8 1 0 2.123510 1.004210 -0.108783 9 6 0 -0.224113 -1.526838 -0.095480 10 1 0 -0.281698 -1.745179 -1.148911 11 6 0 1.019669 -0.795615 0.342757 12 1 0 1.893901 -1.390733 0.092567 13 1 0 1.013218 -0.660994 1.419240 14 6 0 -1.206627 -1.890786 0.700514 15 1 0 -1.188085 -1.685615 1.755547 16 1 0 -2.072913 -2.405879 0.331363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315826 2.072936 0.000000 4 H 2.091165 2.415819 1.073334 0.000000 5 H 2.093025 3.043182 1.074958 1.824829 0.000000 6 C 1.507890 2.195519 2.506747 3.486709 2.768077 7 H 2.138937 3.073705 2.637549 3.708410 2.451262 8 H 2.130696 2.529848 3.198894 4.101604 3.514412 9 C 3.088514 3.532310 3.712191 4.498570 3.841282 10 H 3.532310 4.211031 3.897679 4.758852 3.721794 11 C 2.534010 2.850219 3.577528 4.450765 3.882012 12 H 3.452204 3.798162 4.486176 5.425164 4.655915 13 H 2.736378 2.619394 3.924821 4.627722 4.472300 14 C 3.712191 3.897679 4.231126 4.772523 4.511183 15 H 3.841282 3.721794 4.511183 4.917853 5.010995 16 H 4.498570 4.758852 4.772523 5.227007 4.917853 6 7 8 9 10 6 C 0.000000 7 H 1.084886 0.000000 8 H 1.086757 1.751622 0.000000 9 C 2.534010 2.736378 3.452204 0.000000 10 H 2.850219 2.619394 3.798162 1.077360 0.000000 11 C 1.552501 2.170584 2.159103 1.507890 2.195519 12 H 2.159103 2.518036 2.414335 2.130696 2.529848 13 H 2.170584 3.060120 2.518036 2.138937 3.073705 14 C 3.577528 3.924821 4.486176 1.315826 2.072936 15 H 3.882012 4.472300 4.655915 2.093025 3.043182 16 H 4.450765 4.627722 5.425164 2.091165 2.415819 11 12 13 14 15 11 C 0.000000 12 H 1.086757 0.000000 13 H 1.084886 1.751622 0.000000 14 C 2.506747 3.198894 2.637549 0.000000 15 H 2.768077 3.514412 2.451262 1.074958 0.000000 16 H 3.486709 4.101604 3.708410 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5318274 2.2752270 1.8235590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75724 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19224 0.19377 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32735 0.33149 0.35856 0.36341 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43686 0.50321 0.52773 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84929 0.89767 0.93256 Alpha virt. eigenvalues -- 0.94326 0.95041 1.01878 1.02724 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37096 1.40116 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62997 1.66649 Alpha virt. eigenvalues -- 1.71648 1.77850 1.97616 2.18218 2.27670 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267905 0.398273 0.548307 -0.051179 -0.054758 0.268853 2 H 0.398273 0.462428 -0.040428 -0.002170 0.002328 -0.041344 3 C 0.548307 -0.040428 5.185855 0.396277 0.399826 -0.078622 4 H -0.051179 -0.002170 0.396277 0.467701 -0.021811 0.002621 5 H -0.054758 0.002328 0.399826 -0.021811 0.471513 -0.002003 6 C 0.268853 -0.041344 -0.078622 0.002621 -0.002003 5.459649 7 H -0.049947 0.002264 0.001886 0.000054 0.002350 0.391173 8 H -0.048453 -0.000443 0.000916 -0.000063 0.000067 0.387635 9 C 0.001071 0.000144 0.000819 0.000007 0.000060 -0.091713 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000210 11 C -0.091713 -0.000210 0.000742 -0.000071 -0.000006 0.246637 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044726 13 H -0.001502 0.001932 0.000118 0.000000 0.000006 -0.041276 14 C 0.000819 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049947 -0.048453 0.001071 0.000144 -0.091713 0.003914 2 H 0.002264 -0.000443 0.000144 0.000013 -0.000210 -0.000032 3 C 0.001886 0.000916 0.000819 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387635 -0.091713 -0.000210 0.246637 -0.044726 7 H 0.500302 -0.023300 -0.001502 0.001932 -0.041276 -0.000987 8 H -0.023300 0.504491 0.003914 -0.000032 -0.044726 -0.001540 9 C -0.001502 0.003914 5.267905 0.398273 0.268853 -0.048453 10 H 0.001932 -0.000032 0.398273 0.462428 -0.041344 -0.000443 11 C -0.041276 -0.044726 0.268853 -0.041344 5.459649 0.387635 12 H -0.000987 -0.001540 -0.048453 -0.000443 0.387635 0.504491 13 H 0.002894 -0.000987 -0.049947 0.002264 0.391173 -0.023300 14 C 0.000118 -0.000048 0.548307 -0.040428 -0.078622 0.000916 15 H 0.000006 0.000000 -0.054758 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001502 0.000819 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000118 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041276 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000118 0.000006 0.000000 8 H -0.000987 -0.000048 0.000000 0.000001 9 C -0.049947 0.548307 -0.054758 -0.051179 10 H 0.002264 -0.040428 0.002328 -0.002170 11 C 0.391173 -0.078622 -0.002003 0.002621 12 H -0.023300 0.000916 0.000067 -0.000063 13 H 0.500302 0.001886 0.002350 0.000054 14 C 0.001886 5.185855 0.399826 0.396277 15 H 0.002350 0.399826 0.471513 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467701 Mulliken charges: 1 1 C -0.191800 2 H 0.217189 3 C -0.415674 4 H 0.208623 5 H 0.202395 6 C -0.457336 7 H 0.214036 8 H 0.222568 9 C -0.191800 10 H 0.217189 11 C -0.457336 12 H 0.222568 13 H 0.214036 14 C -0.415674 15 H 0.202395 16 H 0.208623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025388 3 C -0.004656 6 C -0.020732 9 C 0.025388 11 C -0.020732 14 C -0.004656 APT charges: 1 1 C -0.480178 2 H 0.423424 3 C -0.903112 4 H 0.595986 5 H 0.394834 6 C -0.914510 7 H 0.382120 8 H 0.501436 9 C -0.480178 10 H 0.423424 11 C -0.914510 12 H 0.501436 13 H 0.382120 14 C -0.903112 15 H 0.394834 16 H 0.595986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056755 3 C 0.087708 6 C -0.030953 9 C -0.056755 11 C -0.030953 14 C 0.087708 Electronic spatial extent (au): = 723.6460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3613 Y= -0.0348 Z= -0.0015 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2247 YY= -41.6986 ZZ= -36.5395 XY= -0.3323 XZ= 0.1250 YZ= 1.2301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5962 YY= -2.8777 ZZ= 2.2814 XY= -0.3323 XZ= 0.1250 YZ= 1.2301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3967 YYY= 2.0969 ZZZ= 0.0178 XYY= -7.1280 XXY= -1.4357 XXZ= 0.3056 XZZ= -1.4736 YZZ= 0.1283 YYZ= -0.2903 XYZ= 1.6491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.0528 YYYY= -648.2660 ZZZZ= -120.5082 XXXY= -11.8504 XXXZ= 5.7893 YYYX= -25.2088 YYYZ= 74.3966 ZZZX= 5.8910 ZZZY= 57.8898 XXYY= -129.3696 XXZZ= -67.1875 YYZZ= -120.4160 XXYZ= 19.3353 YYXZ= 3.4949 ZZXY= -5.0888 N-N= 2.192378811373D+02 E-N=-9.767371216684D+02 KE= 2.312753390267D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.409 -1.611 35.928 -0.241 -2.512 52.843 This type of calculation cannot be archived. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:11:18 2015.