Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2176. 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-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=150,44=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=150,44=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; ----------- f)ii)IRC150 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97723 -1.20589 0.25738 H -1.30117 -2.12599 -0.19687 H -0.8224 -1.27686 1.31803 C -1.41244 0. -0.27781 H -1.80446 -0.00046 -1.27969 C -0.97694 1.20651 0.25615 H -0.82367 1.27899 1.31695 H -1.30084 2.12587 -0.19968 C 0.97743 1.20613 -0.2561 H 1.30185 2.12506 0.20005 H 0.82425 1.27883 -1.31688 C 1.4124 -0.0006 0.27765 H 1.80471 -0.00124 1.27942 C 0.9767 -1.20627 -0.25737 H 0.82204 -1.27726 -1.31803 H 1.30019 -2.12625 0.19729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977232 -1.205888 0.257379 2 1 0 -1.301169 -2.125987 -0.196868 3 1 0 -0.822402 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206515 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300845 2.125869 -0.199678 9 6 0 0.977432 1.206133 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206274 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300188 -2.126252 0.197294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801429 0.000000 4 C 1.389245 2.130435 2.127263 0.000000 5 H 2.121308 2.437963 3.056439 1.075848 0.000000 6 C 2.412402 3.378744 2.705300 1.389407 2.121416 7 H 2.705712 3.756793 2.555853 2.127374 3.056386 8 H 3.378495 4.251857 3.756454 2.130230 2.437491 9 C 3.146778 4.037146 3.447108 2.677073 3.200402 10 H 4.036426 5.000468 4.163584 3.480176 4.044343 11 H 3.449269 4.167088 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574008 13 H 3.199212 4.042336 2.920689 3.574218 4.424388 14 C 2.020599 2.457279 2.392414 2.676473 3.199061 15 H 2.392567 2.546635 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479228 4.042193 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457569 0.000000 10 H 2.457594 2.545810 2.633214 1.075989 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480146 1.389348 2.129950 13 H 3.200519 2.923829 4.044352 2.121309 2.437017 14 C 3.146738 3.449109 4.036547 2.412407 3.378277 15 H 3.447244 4.023166 4.163968 2.705380 3.756406 16 H 4.036843 4.166542 5.000349 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056254 1.075853 0.000000 14 C 2.705839 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437466 1.075976 1.801559 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): 4.5905355 4.0335718 2.4715641 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 231.7553734674 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) = -231.619322244 A.U. after 11 cycles NFock= 11 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -- -11.15033 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20677 0.28002 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34111 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06963 1.07131 Alpha virt. eigenvalues -- 1.07487 1.09169 1.12140 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40626 1.41950 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48856 1.61266 1.62727 1.67680 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00057 2.28229 2.30812 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373159 0.387630 0.397091 0.438582 -0.042366 -0.112844 2 H 0.387630 0.471700 -0.024086 -0.044439 -0.002373 0.003381 3 H 0.397091 -0.024086 0.474396 -0.049740 0.002274 0.000555 4 C 0.438582 -0.044439 -0.049740 5.303787 0.407677 0.438334 5 H -0.042366 -0.002373 0.002274 0.407677 0.468684 -0.042351 6 C -0.112844 0.003381 0.000555 0.438334 -0.042351 5.372870 7 H 0.000551 -0.000042 0.001855 -0.049728 0.002273 0.397069 8 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.387633 9 C -0.018433 0.000187 0.000462 -0.055770 0.000222 0.093567 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010537 11 H 0.000459 -0.000011 -0.000005 -0.006376 0.000395 -0.020998 12 C -0.055843 0.001083 -0.006401 -0.052671 0.000010 -0.055775 13 H 0.000212 -0.000016 0.000399 0.000010 0.000004 0.000221 14 C 0.093113 -0.010534 -0.020994 -0.055844 0.000211 -0.018436 15 H -0.020986 -0.000561 0.000958 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000293 -0.000560 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000551 0.003386 -0.018433 0.000187 0.000459 -0.055843 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001855 -0.000042 0.000462 -0.000011 -0.000005 -0.006401 4 C -0.049728 -0.044485 -0.055770 0.001083 -0.006376 -0.052671 5 H 0.002273 -0.002381 0.000222 -0.000016 0.000395 0.000010 6 C 0.397069 0.387633 0.093567 -0.010537 -0.020998 -0.055775 7 H 0.474442 -0.024098 -0.020996 -0.000562 0.000957 -0.006373 8 H -0.024098 0.471844 -0.010539 -0.000291 -0.000563 0.001083 9 C -0.020996 -0.010539 5.372908 0.387646 0.397078 0.438302 10 H -0.000562 -0.000291 0.387646 0.471843 -0.024083 -0.044519 11 H 0.000957 -0.000563 0.397078 -0.024083 0.474430 -0.049737 12 C -0.006373 0.001083 0.438302 -0.044519 -0.049737 5.303885 13 H 0.000394 -0.000016 -0.042365 -0.002384 0.002274 0.407695 14 C 0.000459 0.000187 -0.112833 0.003388 0.000554 0.438540 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001855 -0.049760 16 H -0.000011 0.000000 0.003383 -0.000062 -0.000042 -0.044479 13 14 15 16 1 C 0.000212 0.093113 -0.020986 -0.010540 2 H -0.000016 -0.010534 -0.000561 -0.000293 3 H 0.000399 -0.020994 0.000958 -0.000560 4 C 0.000010 -0.055844 -0.006405 0.001084 5 H 0.000004 0.000211 0.000399 -0.000016 6 C 0.000221 -0.018436 0.000461 0.000187 7 H 0.000394 0.000459 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042365 -0.112833 0.000556 0.003383 10 H -0.002384 0.003388 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001855 -0.000042 12 C 0.407695 0.438540 -0.049760 -0.044479 13 H 0.468711 -0.042380 0.002275 -0.002376 14 C -0.042380 5.373226 0.397109 0.387644 15 H 0.002275 0.397109 0.474367 -0.024063 16 H -0.002376 0.387644 -0.024063 0.471697 Mulliken charges: 1 1 C -0.433357 2 H 0.218438 3 H 0.223849 4 C -0.225099 5 H 0.207354 6 C -0.433339 7 H 0.223813 8 H 0.218353 9 C -0.433375 10 H 0.218359 11 H 0.223812 12 C -0.225040 13 H 0.207342 14 C -0.433410 15 H 0.223851 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008929 4 C -0.017744 6 C 0.008827 9 C 0.008796 12 C -0.017698 14 C 0.008890 APT charges: 1 1 C -0.980088 2 H 0.532106 3 H 0.401370 4 C -0.373921 5 H 0.467603 6 C -0.980715 7 H 0.401717 8 H 0.531943 9 C -0.980733 10 H 0.531862 11 H 0.401716 12 C -0.373750 13 H 0.467652 14 C -0.980095 15 H 0.401376 16 H 0.531958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046613 4 C 0.093682 6 C -0.047055 9 C -0.047155 12 C 0.093901 14 C -0.046761 Electronic spatial extent (au): = 569.9085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0018 Z= 0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3699 YY= -35.6428 ZZ= -36.8771 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3205 ZZ= 2.0862 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0189 ZZZ= -0.0013 XYY= -0.0017 XXY= 0.0031 XXZ= 0.0009 XZZ= 0.0009 YZZ= 0.0040 YYZ= 0.0025 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6386 YYYY= -308.2337 ZZZZ= -86.4986 XXXY= 0.0152 XXXZ= 13.2406 YYYX= 0.0060 YYYZ= -0.0043 ZZZX= 2.6498 ZZZY= -0.0007 XXYY= -111.4750 XXZZ= -73.4600 YYZZ= -68.8288 XXYZ= -0.0009 YYXZ= 4.0216 ZZXY= 0.0000 N-N= 2.317553734674D+02 E-N=-1.001851442188D+03 KE= 2.312262639511D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.864 0.002 69.194 7.399 -0.002 45.876 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 -0.000073094 0.000024044 -0.000025264 2 1 0.000006320 0.000052396 -0.000021514 3 1 0.000005603 0.000004603 -0.000004103 4 6 -0.000018341 -0.000019567 0.000054622 5 1 0.000017301 -0.000005077 -0.000002903 6 6 0.000026180 0.000006476 -0.000023752 7 1 0.000031243 -0.000016341 -0.000010658 8 1 0.000037916 -0.000038115 0.000001749 9 6 -0.000033198 -0.000014943 -0.000003204 10 1 -0.000032292 0.000025792 -0.000008076 11 1 -0.000040608 0.000002269 0.000006424 12 6 0.000064321 0.000010524 0.000029122 13 1 -0.000032775 -0.000005271 0.000011330 14 6 0.000055083 0.000006332 0.000001799 15 1 -0.000025230 -0.000027006 -0.000003710 16 1 0.000011570 -0.000006116 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073094 RMS 0.000027087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954453 -1.209369 0.254154 2 1 0 -1.301265 -2.124862 -0.194687 3 1 0 -0.832903 -1.279240 1.320846 4 6 0 -1.412434 0.006956 -0.277811 5 1 0 -1.804429 0.002429 -1.279702 6 6 0 -0.999715 1.203038 0.259367 7 1 0 -0.813117 1.276602 1.314166 8 1 0 -1.300770 2.126996 -0.201833 9 6 0 1.000216 1.202647 -0.259299 10 1 0 1.301794 2.126191 0.202221 11 1 0 0.813688 1.276451 -1.314083 12 6 0 1.412407 0.006350 0.277663 13 1 0 1.804694 0.001651 1.279444 14 6 0 0.953932 -1.209744 -0.254130 15 1 0 0.832564 -1.279646 -1.320823 16 1 0 1.300302 -2.125125 0.195133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076971 0.000000 3 H 1.075866 1.797576 0.000000 4 C 1.404343 2.136332 2.132103 0.000000 5 H 2.131578 2.440450 3.057677 1.075856 0.000000 6 C 2.412837 3.372242 2.704860 1.374595 2.111341 7 H 2.706224 3.752983 2.555927 2.122633 3.055219 8 H 3.385142 4.251864 3.760305 2.124338 2.435007 9 C 3.146774 4.046395 3.466547 2.692751 3.216797 10 H 4.027320 5.000491 4.171956 3.476870 4.044142 11 H 3.430013 4.158726 4.023142 2.764254 2.911847 12 C 2.660931 3.482700 2.789694 2.878938 3.573994 13 H 3.182873 4.042537 2.932459 3.574211 4.424364 14 C 1.974914 2.434520 2.382888 2.660941 3.182721 15 H 2.383049 2.556521 3.122850 2.789845 2.932429 16 H 2.434340 2.630610 2.556034 3.482583 4.042398 6 7 8 9 10 6 C 0.000000 7 H 1.073700 0.000000 8 H 1.075657 1.805333 0.000000 9 C 2.066093 2.401966 2.480375 0.000000 10 H 2.480408 2.535956 2.633743 1.075585 0.000000 11 H 2.401991 3.090985 2.536032 1.073689 1.805404 12 C 2.692718 2.764206 3.476836 1.374539 2.124065 13 H 3.216923 2.911982 4.044154 2.111233 2.434540 14 C 3.146734 3.429859 4.027437 2.412841 3.384927 15 H 3.466693 4.023162 4.172345 2.704943 3.760261 16 H 4.046093 4.158187 5.000369 3.372036 4.251323 11 12 13 14 15 11 H 0.000000 12 C 2.122564 0.000000 13 H 3.055092 1.075861 0.000000 14 C 2.706351 1.404240 2.131461 0.000000 15 H 2.556176 2.131938 3.057473 1.075848 0.000000 16 H 3.753032 2.136016 2.439942 1.076909 1.797703 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): 4.5904682 4.0327335 2.4712366 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 231.7544180830 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000011 0.000030 0.000014 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) = -231.620541449 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 7.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.93D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012615044 -0.002320207 -0.001576890 2 1 0.000009868 0.000246074 0.000144766 3 1 -0.000393245 -0.000062528 -0.000255819 4 6 -0.000077761 0.003544272 -0.000300615 5 1 -0.000031218 0.000128749 0.000011202 6 6 -0.012536701 -0.001223300 0.002164411 7 1 0.000525467 -0.000176477 -0.000507885 8 1 -0.000021820 -0.000127541 -0.000009000 9 6 0.012528424 -0.001249372 -0.002191842 10 1 0.000027556 -0.000063515 0.000002522 11 1 -0.000535505 -0.000157729 0.000504000 12 6 0.000124653 0.003572252 0.000383875 13 1 0.000016171 0.000128248 -0.000002985 14 6 -0.012633502 -0.002332288 0.001553674 15 1 0.000374257 -0.000094452 0.000248530 16 1 0.000008313 0.000187814 -0.000167943 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633502 RMS 0.003787297 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 = 0.000006053 at pt 1 Maximum DWI gradient std dev = 0.024715971 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # 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 -0.931547 -1.213208 0.250732 2 1 0 -1.301758 -2.123239 -0.192465 3 1 0 -0.840925 -1.281359 1.321783 4 6 0 -1.412436 0.013509 -0.278198 5 1 0 -1.805817 0.005109 -1.279486 6 6 0 -1.022487 1.200317 0.262738 7 1 0 -0.801396 1.273784 1.309975 8 1 0 -1.302838 2.127851 -0.202972 9 6 0 1.022987 1.199936 -0.262692 10 1 0 1.303773 2.127285 0.203134 11 1 0 0.801886 1.273646 -1.309910 12 6 0 1.412452 0.012914 0.278126 13 1 0 1.805920 0.004328 1.279379 14 6 0 0.931023 -1.213619 -0.250727 15 1 0 0.840380 -1.281856 -1.321766 16 1 0 1.300868 -2.123752 0.192573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077792 0.000000 3 H 1.077036 1.792784 0.000000 4 C 1.419808 2.141330 2.136176 0.000000 5 H 2.142478 2.442449 3.058205 1.075824 0.000000 6 C 2.415267 3.366189 2.704303 1.361317 2.102518 7 H 2.706301 3.747993 2.555476 2.117536 3.053474 8 H 3.392106 4.251103 3.763104 2.118517 2.432674 9 C 3.147551 4.056214 3.484474 2.709085 3.234751 10 H 4.019678 5.001225 4.179708 3.475273 4.046151 11 H 3.409521 4.148835 4.019040 2.748745 2.900038 12 C 2.645460 3.485907 2.800370 2.879147 3.575398 13 H 3.167686 4.043579 2.942885 3.575464 4.426334 14 C 1.928893 2.411662 2.370058 2.645448 3.167638 15 H 2.370060 2.563592 3.132912 2.800390 2.942860 16 H 2.411669 2.630954 2.563594 3.485904 4.043575 6 7 8 9 10 6 C 0.000000 7 H 1.072839 0.000000 8 H 1.075083 1.808282 0.000000 9 C 2.111882 2.409795 2.504807 0.000000 10 H 2.504857 2.526915 2.638057 1.075086 0.000000 11 H 2.409759 3.071533 2.526825 1.072840 1.808285 12 C 2.709076 2.748750 3.475229 1.361318 2.118490 13 H 3.234785 2.900094 4.046120 2.102486 2.432571 14 C 3.147528 3.409434 4.019681 2.415336 3.392134 15 H 3.484553 4.019053 4.179855 2.704492 3.763283 16 H 4.056148 4.148656 5.001187 3.366213 4.251051 11 12 13 14 15 11 H 0.000000 12 C 2.117568 0.000000 13 H 3.053469 1.075825 0.000000 14 C 2.706479 1.419804 2.142444 0.000000 15 H 2.555819 2.136200 3.058185 1.077031 0.000000 16 H 3.748167 2.141288 2.442325 1.077796 1.792780 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): 4.5883224 4.0304952 2.4694950 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 231.7425377060 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= -0.000009 0.000007 -0.000009 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623957858 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.00D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.022873111 -0.003819517 -0.003372923 2 1 0.000085757 0.000254305 0.000242155 3 1 -0.000532730 -0.000139211 -0.000226039 4 6 -0.000018426 0.005631262 -0.000692452 5 1 -0.000160180 0.000216299 0.000033663 6 6 -0.022662375 -0.001861413 0.003950712 7 1 0.000833023 -0.000258187 -0.000680896 8 1 -0.000345049 -0.000022254 0.000006395 9 6 0.022660695 -0.001874762 -0.003954960 10 1 0.000344034 -0.000022423 -0.000009370 11 1 -0.000832747 -0.000260818 0.000681787 12 6 0.000023794 0.005635618 0.000704529 13 1 0.000158614 0.000216160 -0.000031791 14 6 -0.022871552 -0.003812186 0.003372725 15 1 0.000530611 -0.000136770 0.000222191 16 1 -0.000086578 0.000253898 -0.000245726 ------------------------------------------------------------------- Cartesian Forces: Max 0.022873111 RMS 0.006818679 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 = 0.000017097 at pt 27 Maximum DWI gradient std dev = 0.017222754 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.62865 # 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 -0.908462 -1.216890 0.247050 2 1 0 -1.300632 -2.121684 -0.190188 3 1 0 -0.846225 -1.283068 1.321476 4 6 0 -1.412377 0.019098 -0.278884 5 1 0 -1.808273 0.007295 -1.279095 6 6 0 -1.045427 1.198389 0.266433 7 1 0 -0.791079 1.271162 1.305389 8 1 0 -1.308643 2.128688 -0.202855 9 6 0 1.045925 1.197995 -0.266389 10 1 0 1.309572 2.128126 0.202995 11 1 0 0.791571 1.271001 -1.305327 12 6 0 1.412397 0.018506 0.278822 13 1 0 1.808362 0.006514 1.279004 14 6 0 0.907938 -1.217290 -0.247048 15 1 0 0.845668 -1.283540 -1.321467 16 1 0 1.299737 -2.122207 0.190269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078715 0.000000 3 H 1.078260 1.787426 0.000000 4 C 1.434645 2.145530 2.139467 0.000000 5 H 2.153464 2.444579 3.058356 1.075775 0.000000 6 C 2.419237 3.361028 2.703779 1.350093 2.095064 7 H 2.706338 3.742699 2.554875 2.112723 3.051491 8 H 3.399332 4.250398 3.765301 2.113507 2.430685 9 C 3.148797 4.066006 3.501032 2.726391 3.254195 10 H 4.013820 5.002863 4.187446 3.476955 4.051601 11 H 3.389630 4.138981 4.013195 2.734636 2.890818 12 C 2.629373 3.487250 2.807596 2.879304 3.577701 13 H 3.153217 4.043958 2.951552 3.577756 4.429889 14 C 1.882403 2.387246 2.354078 2.629360 3.153178 15 H 2.354074 2.566882 3.138097 2.807600 2.951517 16 H 2.387250 2.628054 2.566892 3.487242 4.043950 6 7 8 9 10 6 C 0.000000 7 H 1.072110 0.000000 8 H 1.074696 1.810532 0.000000 9 C 2.158159 2.418765 2.532630 0.000000 10 H 2.532677 2.522379 2.649484 1.074697 0.000000 11 H 2.418731 3.052969 2.522294 1.072109 1.810531 12 C 2.726385 2.734647 3.476916 1.350094 2.113485 13 H 3.254224 2.890869 4.051574 2.095037 2.430601 14 C 3.148777 3.389559 4.013820 2.419301 3.399361 15 H 3.501091 4.013206 4.187559 2.703944 3.765456 16 H 4.065950 4.138835 5.002829 3.361056 4.250363 11 12 13 14 15 11 H 0.000000 12 C 2.112747 0.000000 13 H 3.051485 1.075777 0.000000 14 C 2.706490 1.434646 2.153438 0.000000 15 H 2.555166 2.139494 3.058344 1.078259 0.000000 16 H 3.742847 2.145504 2.444483 1.078716 1.787425 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): 4.5849937 4.0264599 2.4666145 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 231.7203945597 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= -0.000001 0.000010 -0.000001 Rot= 1.000000 0.000000 -0.000069 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) = -231.628948406 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-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= 1.69D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.029357489 -0.004504759 -0.004794203 2 1 0.000285915 0.000273958 0.000256944 3 1 -0.000357100 -0.000154014 -0.000302452 4 6 0.000090620 0.006019913 -0.001170615 5 1 -0.000312247 0.000205556 0.000057880 6 6 -0.029228905 -0.001579188 0.005334171 7 1 0.000924908 -0.000293491 -0.000777305 8 1 -0.000877182 0.000032877 0.000125664 9 6 0.029227440 -0.001595719 -0.005337799 10 1 0.000876747 0.000033073 -0.000127560 11 1 -0.000925104 -0.000295403 0.000776901 12 6 -0.000087245 0.006019881 0.001180868 13 1 0.000311397 0.000205332 -0.000056654 14 6 -0.029357571 -0.004489392 0.004791319 15 1 0.000356704 -0.000151930 0.000301922 16 1 -0.000285867 0.000273308 -0.000259083 ------------------------------------------------------------------- Cartesian Forces: Max 0.029357571 RMS 0.008734290 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 = 0.000017527 at pt 28 Maximum DWI gradient std dev = 0.010900355 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94291 # 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 -0.885393 -1.220225 0.243052 2 1 0 -1.297392 -2.120118 -0.188331 3 1 0 -0.848272 -1.284418 1.319923 4 6 0 -1.412230 0.023581 -0.279829 5 1 0 -1.811712 0.008710 -1.278519 6 6 0 -1.068553 1.197230 0.270479 7 1 0 -0.782570 1.268847 1.300661 8 1 0 -1.319013 2.129507 -0.201246 9 6 0 1.069051 1.196823 -0.270439 10 1 0 1.319940 2.128945 0.201371 11 1 0 0.783060 1.268671 -1.300601 12 6 0 1.412252 0.022989 0.279774 13 1 0 1.811795 0.007926 1.278438 14 6 0 0.884869 -1.220612 -0.243052 15 1 0 0.847714 -1.284874 -1.319918 16 1 0 1.296496 -2.120645 0.188396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079649 0.000000 3 H 1.079422 1.781834 0.000000 4 C 1.448452 2.148721 2.141989 0.000000 5 H 2.164146 2.446414 3.058153 1.075728 0.000000 6 C 2.424538 3.356735 2.703412 1.341046 2.089081 7 H 2.706398 3.737274 2.554183 2.108342 3.049467 8 H 3.406778 4.249700 3.767020 2.109453 2.429208 9 C 3.150499 4.075401 3.515955 2.744693 3.275154 10 H 4.010258 5.005679 4.195634 3.482652 4.061122 11 H 3.370639 4.129082 4.005828 2.722412 2.884586 12 C 2.612681 3.486287 2.810906 2.879384 3.580841 13 H 3.139300 4.043146 2.957673 3.580891 4.434843 14 C 1.835789 2.361009 2.334682 2.612667 3.139263 15 H 2.334676 2.565072 3.137694 2.810904 2.957637 16 H 2.361013 2.621102 2.565084 3.486278 4.043136 6 7 8 9 10 6 C 0.000000 7 H 1.071536 0.000000 8 H 1.074429 1.812245 0.000000 9 C 2.204981 2.429412 2.564671 0.000000 10 H 2.564716 2.523640 2.669490 1.074430 0.000000 11 H 2.429377 3.036078 2.523556 1.071535 1.812244 12 C 2.744690 2.722429 3.482616 1.341048 2.109436 13 H 3.275184 2.884640 4.061100 2.089058 2.429139 14 C 3.150481 3.370580 4.010255 2.424596 3.406806 15 H 3.516003 4.005839 4.195728 2.703557 3.767157 16 H 4.075351 4.128959 5.005647 3.356763 4.249674 11 12 13 14 15 11 H 0.000000 12 C 2.108362 0.000000 13 H 3.049462 1.075729 0.000000 14 C 2.706531 1.448455 2.164124 0.000000 15 H 2.554437 2.142013 3.058143 1.079421 0.000000 16 H 3.737405 2.148701 2.446332 1.079650 1.781833 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): 4.5808012 4.0202823 2.4626000 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 231.6875437240 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634814475 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 4.33D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032025577 -0.004359672 -0.005715491 2 1 0.000569906 0.000263322 0.000215278 3 1 -0.000004030 -0.000128852 -0.000401705 4 6 0.000268599 0.005149995 -0.001599021 5 1 -0.000460669 0.000115093 0.000086283 6 6 -0.032432054 -0.000847550 0.006268424 7 1 0.000777081 -0.000259920 -0.000796464 8 1 -0.001560428 0.000068263 0.000310310 9 6 0.032430942 -0.000865420 -0.006271596 10 1 0.001560224 0.000067963 -0.000311869 11 1 -0.000777194 -0.000261544 0.000796202 12 6 -0.000266450 0.005150012 0.001607855 13 1 0.000460085 0.000114801 -0.000085336 14 6 -0.032025738 -0.004342638 0.005712706 15 1 0.000004046 -0.000126955 0.000401328 16 1 -0.000569898 0.000263101 -0.000216903 ------------------------------------------------------------------- Cartesian Forces: Max 0.032432054 RMS 0.009580651 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 = 0.000014784 at pt 33 Maximum DWI gradient std dev = 0.007892608 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25716 # 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 -0.862671 -1.223073 0.238800 2 1 0 -1.291800 -2.118667 -0.186994 3 1 0 -0.847009 -1.285358 1.317342 4 6 0 -1.411956 0.026936 -0.280995 5 1 0 -1.816136 0.009105 -1.277710 6 6 0 -1.091926 1.196729 0.274861 7 1 0 -0.776454 1.267111 1.296029 8 1 0 -1.334869 2.130257 -0.197954 9 6 0 1.092423 1.196310 -0.274823 10 1 0 1.335794 2.129690 0.198067 11 1 0 0.776943 1.266924 -1.295971 12 6 0 1.411980 0.026344 0.280946 13 1 0 1.816215 0.008318 1.277636 14 6 0 0.862147 -1.223448 -0.238802 15 1 0 0.846452 -1.285799 -1.317339 16 1 0 1.290905 -2.119196 0.187047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080529 0.000000 3 H 1.080452 1.776308 0.000000 4 C 1.460967 2.151021 2.143820 0.000000 5 H 2.174203 2.447857 3.057635 1.075695 0.000000 6 C 2.430905 3.353374 2.703240 1.334096 2.084565 7 H 2.706692 3.732082 2.553533 2.104496 3.047565 8 H 3.414461 4.249156 3.768362 2.106370 2.428328 9 C 3.152715 4.084276 3.529173 2.763944 3.297720 10 H 4.009479 5.010096 4.204754 3.493022 4.075471 11 H 3.353198 4.119679 3.997595 2.712752 2.882100 12 C 2.595545 3.482882 2.810286 2.879304 3.584751 13 H 3.126009 4.040912 2.961070 3.584797 4.441145 14 C 1.789720 2.333150 2.312278 2.595532 3.125974 15 H 2.312272 2.558021 3.131988 2.810283 2.961033 16 H 2.333152 2.609650 2.558031 3.482873 4.040900 6 7 8 9 10 6 C 0.000000 7 H 1.071102 0.000000 8 H 1.074267 1.813514 0.000000 9 C 2.252451 2.442394 2.601905 0.000000 10 H 2.601949 2.532026 2.699865 1.074268 0.000000 11 H 2.442358 3.021838 2.531943 1.071101 1.813513 12 C 2.763943 2.712773 3.492988 1.334097 2.106356 13 H 3.297751 2.882157 4.075453 2.084545 2.428269 14 C 3.152699 3.353148 4.009474 2.430957 3.414488 15 H 3.529215 3.997607 4.204832 2.703369 3.768484 16 H 4.084232 4.119574 5.010065 3.353401 4.249137 11 12 13 14 15 11 H 0.000000 12 C 2.104513 0.000000 13 H 3.047561 1.075696 0.000000 14 C 2.706809 1.460970 2.174184 0.000000 15 H 2.553758 2.143842 3.057626 1.080452 0.000000 16 H 3.732198 2.151004 2.447785 1.080530 1.776307 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): 4.5762239 4.0112414 2.4573787 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 231.6419126563 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640967613 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-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= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 3.92D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.70D-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 0.031435098 -0.003610162 -0.006042357 2 1 0.000840293 0.000225139 0.000147266 3 1 0.000369919 -0.000079446 -0.000468333 4 6 0.000473965 0.003731475 -0.001861085 5 1 -0.000579420 -0.000022467 0.000118792 6 6 -0.033108874 -0.000148538 0.006699412 7 1 0.000474370 -0.000168164 -0.000742110 8 1 -0.002271587 0.000073052 0.000510525 9 6 0.033108134 -0.000166367 -0.006702139 10 1 0.002271464 0.000072351 -0.000511853 11 1 -0.000474430 -0.000169623 0.000741893 12 6 -0.000472818 0.003731565 0.001868838 13 1 0.000578942 -0.000022801 -0.000118025 14 6 -0.031435061 -0.003593520 0.006039727 15 1 -0.000369740 -0.000077676 0.000468017 16 1 -0.000840256 0.000225181 -0.000148568 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108874 RMS 0.009583140 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= -0.0033346709 Current lowest Hessian eigenvalue = 0.0004281507 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011645 at pt 45 Maximum DWI gradient std dev = 0.006460515 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57138 # 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 -0.840778 -1.225315 0.234443 2 1 0 -1.284044 -2.117417 -0.186154 3 1 0 -0.842806 -1.285815 1.314062 4 6 0 -1.411550 0.029250 -0.282324 5 1 0 -1.821526 0.008284 -1.276596 6 6 0 -1.115695 1.196692 0.279531 7 1 0 -0.773186 1.266228 1.291687 8 1 0 -1.356961 2.130771 -0.192891 9 6 0 1.116191 1.196261 -0.279494 10 1 0 1.357886 2.130197 0.192993 11 1 0 0.773675 1.266028 -1.291631 12 6 0 1.411574 0.028658 0.282280 13 1 0 1.821601 0.007494 1.276527 14 6 0 0.840255 -1.225679 -0.234447 15 1 0 0.842251 -1.286241 -1.314063 16 1 0 1.283149 -2.117944 0.186196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081310 0.000000 3 H 1.081315 1.771130 0.000000 4 C 1.471993 2.152600 2.145068 0.000000 5 H 2.183316 2.448786 3.056811 1.075684 0.000000 6 C 2.437977 3.350899 2.703251 1.328959 2.081356 7 H 2.707419 3.727471 2.553090 2.101221 3.045901 8 H 3.422335 4.248819 3.769393 2.104131 2.428001 9 C 3.155613 4.092713 3.540874 2.784133 3.322000 10 H 4.011895 5.016549 4.215326 3.508515 4.095224 11 H 3.337986 4.111446 3.989304 2.706202 2.883958 12 C 2.578338 3.477273 2.806179 2.879029 3.589351 13 H 3.113523 4.037291 2.961946 3.589395 4.448687 14 C 1.745202 2.304382 2.287835 2.578326 3.113489 15 H 2.287830 2.546402 3.121932 2.806175 2.961909 16 H 2.304383 2.594056 2.546410 3.477263 4.037278 6 7 8 9 10 6 C 0.000000 7 H 1.070797 0.000000 8 H 1.074195 1.814442 0.000000 9 C 2.300832 2.458303 2.645240 0.000000 10 H 2.645283 2.548537 2.742134 1.074196 0.000000 11 H 2.458267 3.011031 2.548455 1.070796 1.814441 12 C 2.784134 2.706225 3.508483 1.328961 2.104119 13 H 3.322033 2.884018 4.095211 2.081339 2.427951 14 C 3.155597 3.337944 4.011887 2.438024 3.422360 15 H 3.540911 3.989318 4.215392 2.703366 3.769501 16 H 4.092674 4.111355 5.016519 3.350925 4.248804 11 12 13 14 15 11 H 0.000000 12 C 2.101236 0.000000 13 H 3.045897 1.075685 0.000000 14 C 2.707522 1.471997 2.183300 0.000000 15 H 2.553288 2.145087 3.056801 1.081315 0.000000 16 H 3.727573 2.152586 2.448722 1.081311 1.771129 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): 4.5719179 3.9981579 2.4507610 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 231.5788031902 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.646977359 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.93D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.028310834 -0.002541067 -0.005743686 2 1 0.001006069 0.000174995 0.000085390 3 1 0.000642035 -0.000017423 -0.000474565 4 6 0.000612795 0.002304534 -0.001918289 5 1 -0.000656318 -0.000170823 0.000153286 6 6 -0.032131071 0.000259295 0.006664836 7 1 0.000109680 -0.000042475 -0.000640982 8 1 -0.002896066 0.000034389 0.000684000 9 6 0.032130575 0.000242264 -0.006667166 10 1 0.002895947 0.000033357 -0.000685142 11 1 -0.000109678 -0.000043832 0.000640797 12 6 -0.000612442 0.002304677 0.001925079 13 1 0.000655874 -0.000171174 -0.000152650 14 6 -0.028310442 -0.002526137 0.005741264 15 1 -0.000641793 -0.000015781 0.000474295 16 1 -0.001006000 0.000175200 -0.000086468 ------------------------------------------------------------------- Cartesian Forces: Max 0.032131071 RMS 0.008987508 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 = 0.000008727 at pt 33 Maximum DWI gradient std dev = 0.005520281 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88558 # 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 -0.820365 -1.226859 0.230217 2 1 0 -1.274756 -2.116375 -0.185652 3 1 0 -0.836422 -1.285685 1.310498 4 6 0 -1.411071 0.030663 -0.283743 5 1 0 -1.827863 0.006120 -1.275105 6 6 0 -1.140118 1.196891 0.284431 7 1 0 -0.773131 1.266435 1.287769 8 1 0 -1.385883 2.130763 -0.186070 9 6 0 1.140614 1.196447 -0.284396 10 1 0 1.386807 2.130178 0.186162 11 1 0 0.773621 1.266224 -1.287714 12 6 0 1.411095 0.030071 0.283704 13 1 0 1.827934 0.005327 1.275042 14 6 0 0.819842 -1.227212 -0.230222 15 1 0 0.835869 -1.286097 -1.310501 16 1 0 1.273861 -2.116900 0.185685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081969 0.000000 3 H 1.082001 1.766535 0.000000 4 C 1.481368 2.153596 2.145833 0.000000 5 H 2.191183 2.449044 3.055660 1.075693 0.000000 6 C 2.445352 3.349154 2.703374 1.325264 2.079202 7 H 2.708720 3.723707 2.553006 2.098511 3.044532 8 H 3.430267 4.248592 3.770112 2.102521 2.428055 9 C 3.159537 4.101042 3.551526 2.805378 3.348169 10 H 4.017866 5.025473 4.227883 3.529433 4.120804 11 H 3.325713 4.105163 3.981857 2.703229 2.890629 12 C 2.561669 3.470061 2.799438 2.878649 3.594622 13 H 3.102165 4.032608 2.960872 3.594663 4.457365 14 C 1.703608 2.275948 2.262840 2.561657 3.102132 15 H 2.262837 2.531677 3.109050 2.799434 2.960835 16 H 2.275948 2.575528 2.531683 3.470050 4.032594 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074192 1.815139 0.000000 9 C 2.350596 2.477705 2.695515 0.000000 10 H 2.695557 2.573892 2.797564 1.074193 0.000000 11 H 2.477669 3.004256 2.573811 1.070608 1.815138 12 C 2.805380 2.703255 3.529403 1.325266 2.102512 13 H 3.348203 2.890691 4.120794 2.079187 2.428012 14 C 3.159523 3.325678 4.017856 2.445393 3.430291 15 H 3.551557 3.981872 4.227938 2.703476 3.770208 16 H 4.101007 4.105085 5.025444 3.349178 4.248580 11 12 13 14 15 11 H 0.000000 12 C 2.098524 0.000000 13 H 3.044529 1.075694 0.000000 14 C 2.708809 1.481371 2.191169 0.000000 15 H 2.553181 2.145850 3.055650 1.082001 0.000000 16 H 3.723798 2.153584 2.448988 1.081969 1.766534 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): 4.5685995 3.9792863 2.4423654 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 231.4868013978 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.652554514 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.023406380 -0.001399875 -0.004878670 2 1 0.001017055 0.000129783 0.000052084 3 1 0.000753405 0.000049893 -0.000418589 4 6 0.000569272 0.001146394 -0.001790311 5 1 -0.000689418 -0.000300185 0.000184239 6 6 -0.030171407 0.000338090 0.006257326 7 1 -0.000247434 0.000090102 -0.000519549 8 1 -0.003349359 -0.000051976 0.000803441 9 6 0.030171010 0.000322272 -0.006259302 10 1 0.003349200 -0.000053252 -0.000804419 11 1 0.000247498 0.000088826 0.000519385 12 6 -0.000569472 0.001146512 0.001796193 13 1 0.000688977 -0.000300528 -0.000183701 14 6 -0.023405600 -0.001387480 0.004876505 15 1 -0.000753148 0.000051370 0.000418360 16 1 -0.001016959 0.000130053 -0.000052992 ------------------------------------------------------------------- Cartesian Forces: Max 0.030171407 RMS 0.008017193 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 = 0.000006379 at pt 33 Maximum DWI gradient std dev = 0.005029319 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19973 # 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 -0.802263 -1.227634 0.226438 2 1 0 -1.264973 -2.115471 -0.185196 3 1 0 -0.828904 -1.284819 1.307114 4 6 0 -1.410692 0.031328 -0.285173 5 1 0 -1.835126 0.002566 -1.273198 6 6 0 -1.165502 1.197106 0.289495 7 1 0 -0.776633 1.267918 1.284372 8 1 0 -1.421975 2.129843 -0.177628 9 6 0 1.165998 1.196648 -0.289462 10 1 0 1.422896 2.129244 0.177711 11 1 0 0.777123 1.267694 -1.284319 12 6 0 1.410716 0.030736 0.285139 13 1 0 1.835192 0.001770 1.273140 14 6 0 0.801741 -1.227977 -0.226445 15 1 0 0.828354 -1.285216 -1.307119 16 1 0 1.264079 -2.115994 0.185221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.082516 1.762705 0.000000 4 C 1.488931 2.154060 2.146182 0.000000 5 H 2.197523 2.448449 3.054154 1.075716 0.000000 6 C 2.452607 3.347894 2.703479 1.322648 2.077819 7 H 2.710656 3.720944 2.553373 2.096344 3.043466 8 H 3.438018 4.248224 3.770426 2.101300 2.428225 9 C 3.165019 4.109820 3.561793 2.827953 3.376435 10 H 4.027697 5.037257 4.242875 3.555944 4.152422 11 H 3.317153 4.101711 3.976201 2.704335 2.902501 12 C 2.546412 3.462186 2.791240 2.878472 3.600652 13 H 3.092441 4.027466 2.958695 3.600691 4.467110 14 C 1.666713 2.249589 2.239205 2.546401 3.092409 15 H 2.239202 2.515960 3.095274 2.791235 2.958659 16 H 2.249589 2.556034 2.515964 3.462176 4.027450 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074236 1.815716 0.000000 9 C 2.402308 2.501169 2.753355 0.000000 10 H 2.753395 2.608546 2.866977 1.074236 0.000000 11 H 2.501133 3.002054 2.608466 1.070519 1.815716 12 C 2.827956 2.704363 3.555916 1.322650 2.101292 13 H 3.376470 2.902565 4.152416 2.077806 2.428189 14 C 3.165006 3.317125 4.027686 2.452643 3.438039 15 H 3.561820 3.976217 4.242920 2.703568 3.770510 16 H 4.109789 4.101645 5.037229 3.347915 4.248214 11 12 13 14 15 11 H 0.000000 12 C 2.096354 0.000000 13 H 3.043464 1.075717 0.000000 14 C 2.710733 1.488935 2.197511 0.000000 15 H 2.553526 2.146197 3.054144 1.082516 0.000000 16 H 3.721023 2.154051 2.448400 1.082497 1.762704 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): 4.5669560 3.9523889 2.4316056 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 231.3451180844 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.657533474 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.017580740 -0.000375157 -0.003621113 2 1 0.000877084 0.000099078 0.000055288 3 1 0.000709123 0.000116907 -0.000316705 4 6 0.000247070 0.000343950 -0.001526513 5 1 -0.000683422 -0.000390906 0.000204236 6 6 -0.027686564 0.000181329 0.005586998 7 1 -0.000555072 0.000205557 -0.000396384 8 1 -0.003578970 -0.000177582 0.000856613 9 6 0.027686163 0.000166932 -0.005588657 10 1 0.003578742 -0.000178995 -0.000857433 11 1 0.000555190 0.000204358 0.000396233 12 6 -0.000247591 0.000343924 0.001531515 13 1 0.000682977 -0.000391223 -0.000203777 14 6 -0.017579628 -0.000365676 0.003619241 15 1 -0.000708875 0.000118177 0.000316513 16 1 -0.000876970 0.000099330 -0.000056055 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686564 RMS 0.006888257 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 = 0.000004346 at pt 33 Maximum DWI gradient std dev = 0.004929343 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51378 # 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 -0.787380 -1.227610 0.223456 2 1 0 -1.255981 -2.114592 -0.184397 3 1 0 -0.821427 -1.283040 1.304379 4 6 0 -1.410735 0.031400 -0.286524 5 1 0 -1.843247 -0.002299 -1.270912 6 6 0 -1.192032 1.197151 0.294621 7 1 0 -0.784006 1.270750 1.281586 8 1 0 -1.464925 2.127595 -0.167899 9 6 0 1.192527 1.196679 -0.294589 10 1 0 1.465844 2.126978 0.167973 11 1 0 0.784497 1.270513 -1.281534 12 6 0 1.410758 0.030808 0.286494 13 1 0 1.843308 -0.003099 1.270859 14 6 0 0.786858 -1.227945 -0.223465 15 1 0 0.820880 -1.283423 -1.304386 16 1 0 1.255088 -2.115112 0.184413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082898 0.000000 3 H 1.082879 1.759764 0.000000 4 C 1.494576 2.153987 2.146161 0.000000 5 H 2.202131 2.446872 3.052300 1.075743 0.000000 6 C 2.459324 3.346818 2.703387 1.320809 2.076934 7 H 2.713200 3.719194 2.554166 2.094695 3.042679 8 H 3.445232 4.247361 3.770162 2.100248 2.428212 9 C 3.172630 4.119691 3.572355 2.852178 3.406858 10 H 4.041455 5.052070 4.260429 3.587858 4.189785 11 H 3.313067 4.101975 3.973232 2.710072 2.919795 12 C 2.533653 3.454848 2.782973 2.879093 3.607654 13 H 3.084964 4.022657 2.956381 3.607691 4.477867 14 C 1.636448 2.227299 2.218992 2.533642 3.084933 15 H 2.218990 2.501713 3.082666 2.782968 2.956345 16 H 2.227298 2.538008 2.501716 3.454838 4.022640 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074300 1.816271 0.000000 9 C 2.456276 2.529130 2.818636 0.000000 10 H 2.818674 2.652373 2.949952 1.074301 0.000000 11 H 2.529094 3.004960 2.652296 1.070514 1.816270 12 C 2.852182 2.710102 3.587833 1.320810 2.100241 13 H 3.406895 2.919860 4.189784 2.076924 2.428182 14 C 3.172619 3.313045 4.041443 2.459356 3.445252 15 H 3.572379 3.973249 4.260464 2.703465 3.770234 16 H 4.119664 4.101920 5.052045 3.346837 4.247355 11 12 13 14 15 11 H 0.000000 12 C 2.094704 0.000000 13 H 3.042676 1.075743 0.000000 14 C 2.713265 1.494580 2.202122 0.000000 15 H 2.554298 2.146173 3.052291 1.082879 0.000000 16 H 3.719262 2.153979 2.446828 1.082898 1.759763 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): 4.5675530 3.9153414 2.4178503 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 231.1268101866 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000067 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661867882 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.011876211 0.000409249 -0.002257635 2 1 0.000644036 0.000083011 0.000088523 3 1 0.000565005 0.000177106 -0.000197709 4 6 -0.000375957 -0.000124205 -0.001187861 5 1 -0.000647953 -0.000434610 0.000207081 6 6 -0.024986056 -0.000073139 0.004765262 7 1 -0.000791184 0.000285755 -0.000282491 8 1 -0.003567635 -0.000319098 0.000843775 9 6 0.024985608 -0.000086038 -0.004766636 10 1 0.003567330 -0.000320535 -0.000844441 11 1 0.000791342 0.000284639 0.000282346 12 6 0.000375311 -0.000124500 0.001192018 13 1 0.000647511 -0.000434889 -0.000206684 14 6 -0.011874883 0.000415917 0.002256068 15 1 -0.000564774 0.000178146 0.000197552 16 1 -0.000643911 0.000083193 -0.000089168 ------------------------------------------------------------------- Cartesian Forces: Max 0.024986056 RMS 0.005811901 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 = 0.000002430 at pt 33 Maximum DWI gradient std dev = 0.005027616 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82772 # 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 -0.776267 -1.226833 0.221517 2 1 0 -1.248873 -2.113640 -0.182861 3 1 0 -0.814954 -1.280223 1.302629 4 6 0 -1.411637 0.031036 -0.287698 5 1 0 -1.852060 -0.008218 -1.268393 6 6 0 -1.219569 1.196906 0.299640 7 1 0 -0.795354 1.274796 1.279492 8 1 0 -1.513232 2.123747 -0.157494 9 6 0 1.220064 1.196420 -0.299609 10 1 0 1.514147 2.123111 0.157560 11 1 0 0.795848 1.274545 -1.279442 12 6 0 1.411660 0.030443 0.287673 13 1 0 1.852115 -0.009021 1.268345 14 6 0 0.775748 -1.227162 -0.221528 15 1 0 0.814410 -1.280594 -1.302639 16 1 0 1.247982 -2.114159 0.182869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083192 0.000000 3 H 1.083121 1.757712 0.000000 4 C 1.498409 2.153398 2.145827 0.000000 5 H 2.205037 2.444385 3.050204 1.075768 0.000000 6 C 2.465183 3.345651 2.702937 1.319510 2.076318 7 H 2.716215 3.718287 2.555200 2.093521 3.042116 8 H 3.451543 4.245701 3.769159 2.099217 2.427792 9 C 3.182619 4.131075 3.583606 2.878213 3.439134 10 H 4.058597 5.069539 4.280021 3.624257 4.231696 11 H 3.313807 4.106479 3.973489 2.720820 2.942282 12 C 2.524311 3.449193 2.775931 2.881329 3.615896 13 H 3.080147 4.018899 2.954723 3.615931 4.489539 14 C 1.614013 2.210527 2.203679 2.524300 3.080118 15 H 2.203678 2.490984 3.072824 2.775926 2.954688 16 H 2.210526 2.523498 2.490987 3.449183 4.018882 6 7 8 9 10 6 C 0.000000 7 H 1.070577 0.000000 8 H 1.074357 1.816863 0.000000 9 C 2.512152 2.561564 2.889816 0.000000 10 H 2.889852 2.704101 3.043728 1.074357 0.000000 11 H 2.561530 3.013315 2.704027 1.070577 1.816863 12 C 2.878219 2.720851 3.624235 1.319512 2.099212 13 H 3.439171 2.942347 4.231699 2.076309 2.427767 14 C 3.182610 3.313792 4.058585 2.465210 3.451560 15 H 3.583626 3.973507 4.280048 2.703003 3.769220 16 H 4.131052 4.106436 5.069516 3.345668 4.245696 11 12 13 14 15 11 H 0.000000 12 C 2.093528 0.000000 13 H 3.042114 1.075768 0.000000 14 C 2.716270 1.498412 2.205029 0.000000 15 H 2.555312 2.145837 3.050195 1.083121 0.000000 16 H 3.718345 2.153391 2.444348 1.083192 1.757711 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): 4.5706932 3.8674254 2.4008117 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 230.8122866104 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665612393 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007286878 0.000915109 -0.001094387 2 1 0.000407107 0.000075233 0.000135059 3 1 0.000400184 0.000223345 -0.000093140 4 6 -0.001196016 -0.000344898 -0.000838353 5 1 -0.000596191 -0.000436043 0.000191701 6 6 -0.022295268 -0.000309890 0.003904784 7 1 -0.000946883 0.000322260 -0.000185147 8 1 -0.003346865 -0.000440428 0.000775386 9 6 0.022294780 -0.000321308 -0.003905903 10 1 0.003346494 -0.000441784 -0.000775903 11 1 0.000947063 0.000321233 0.000185004 12 6 0.001195374 -0.000345543 0.000841721 13 1 0.000595763 -0.000436281 -0.000191356 14 6 -0.007285466 0.000919494 0.001093113 15 1 -0.000399972 0.000224165 0.000093015 16 1 -0.000406984 0.000075336 -0.000135593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022295268 RMS 0.004932129 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 = 0.000000851 at pt 33 Maximum DWI gradient std dev = 0.005252112 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14164 # 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 -0.768646 -1.225416 0.220624 2 1 0 -1.243955 -2.112595 -0.180347 3 1 0 -0.809817 -1.276380 1.301924 4 6 0 -1.413784 0.030381 -0.288622 5 1 0 -1.861333 -0.014822 -1.265854 6 6 0 -1.247710 1.196337 0.304360 7 1 0 -0.810385 1.279696 1.278109 8 1 0 -1.564418 2.118347 -0.147168 9 6 0 1.248204 1.195837 -0.304331 10 1 0 1.565328 2.117690 0.147227 11 1 0 0.810882 1.279429 -1.278061 12 6 0 1.413806 0.029787 0.288600 13 1 0 1.861382 -0.015630 1.265811 14 6 0 0.768128 -1.225740 -0.220636 15 1 0 0.809276 -1.276739 -1.301935 16 1 0 1.243066 -2.113112 0.180348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083412 0.000000 3 H 1.083282 1.756376 0.000000 4 C 1.500854 2.152420 2.145282 0.000000 5 H 2.206608 2.441337 3.048064 1.075791 0.000000 6 C 2.470102 3.344246 2.702075 1.318582 2.075816 7 H 2.719486 3.717891 2.556187 2.092731 3.041713 8 H 3.456773 4.243191 3.767421 2.098166 2.426938 9 C 3.194640 4.143905 3.595464 2.905979 3.472671 10 H 4.077890 5.088682 4.300506 3.663596 4.276262 11 H 3.318918 4.114992 3.976826 2.736467 2.969171 12 C 2.518581 3.445781 2.770811 2.885906 3.625583 13 H 3.077831 4.016435 2.953997 3.625616 4.501992 14 C 1.598870 2.199230 2.193322 2.518572 3.077803 15 H 2.193321 2.484426 3.066193 2.770806 2.953962 16 H 2.199229 2.513042 2.484428 3.445773 4.016418 6 7 8 9 10 6 C 0.000000 7 H 1.070696 0.000000 8 H 1.074377 1.817503 0.000000 9 C 2.569065 2.597872 2.964215 0.000000 10 H 2.964248 2.761366 3.143562 1.074377 0.000000 11 H 2.597839 3.026965 2.761296 1.070695 1.817502 12 C 2.905986 2.736499 3.663577 1.318583 2.098162 13 H 3.472708 2.969235 4.276269 2.075809 2.426918 14 C 3.194633 3.318909 4.077878 2.470124 3.456788 15 H 3.595481 3.976845 4.300526 2.702130 3.767471 16 H 4.143887 4.114959 5.088662 3.344261 4.243187 11 12 13 14 15 11 H 0.000000 12 C 2.092737 0.000000 13 H 3.041712 1.075791 0.000000 14 C 2.719531 1.500857 2.206603 0.000000 15 H 2.556281 2.145291 3.048055 1.083282 0.000000 16 H 3.717940 2.152414 2.441306 1.083413 1.756375 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): 4.5763387 3.8101680 2.3808377 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 230.4041576099 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668866841 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.23D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004245730 0.001196722 -0.000288488 2 1 0.000234885 0.000068806 0.000178039 3 1 0.000274349 0.000252082 -0.000020640 4 6 -0.002010748 -0.000431456 -0.000530426 5 1 -0.000540022 -0.000411395 0.000164207 6 6 -0.019763145 -0.000479293 0.003103310 7 1 -0.001026123 0.000320105 -0.000109808 8 1 -0.002995843 -0.000510639 0.000670071 9 6 0.019762641 -0.000489314 -0.003104206 10 1 0.002995438 -0.000511847 -0.000670454 11 1 0.001026311 0.000319173 0.000109668 12 6 0.002010164 -0.000432443 0.000533093 13 1 0.000539619 -0.000411598 -0.000163908 14 6 -0.004244331 0.001199528 0.000287469 15 1 -0.000274154 0.000252714 0.000020544 16 1 -0.000234772 0.000068854 -0.000178471 ------------------------------------------------------------------- Cartesian Forces: Max 0.019763145 RMS 0.004262532 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 = 0.005700489 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45569 # 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 -0.763566 -1.223476 0.220586 2 1 0 -1.240706 -2.111505 -0.176793 3 1 0 -0.805686 -1.271614 1.302095 4 6 0 -1.417345 0.029523 -0.289269 5 1 0 -1.870876 -0.021834 -1.263464 6 6 0 -1.276088 1.195469 0.308651 7 1 0 -0.828524 1.285022 1.277366 8 1 0 -1.616165 2.111710 -0.137541 9 6 0 1.276581 1.194955 -0.308624 10 1 0 1.617068 2.111032 0.137593 11 1 0 0.829025 1.284739 -1.277319 12 6 0 1.417365 0.028927 0.289252 13 1 0 1.870917 -0.022644 1.263426 14 6 0 0.763051 -1.223797 -0.220600 15 1 0 0.805148 -1.271964 -1.302108 16 1 0 1.239818 -2.112021 0.176787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083399 1.755497 0.000000 4 C 1.502460 2.151244 2.144651 0.000000 5 H 2.207371 2.438174 3.046092 1.075818 0.000000 6 C 2.474213 3.342602 2.700872 1.317913 2.075367 7 H 2.722786 3.717642 2.556858 2.092207 3.041412 8 H 3.461019 4.240054 3.765145 2.097154 2.425818 9 C 3.207970 4.157738 3.607522 2.935275 3.506961 10 H 4.097957 5.108378 4.320660 3.704397 4.321786 11 H 3.327343 4.126671 3.982537 2.756444 2.999464 12 C 2.515888 3.444414 2.767529 2.893141 3.636761 13 H 3.077339 4.014943 2.953917 3.636791 4.515107 14 C 1.589089 2.192027 2.186737 2.515879 3.077312 15 H 2.186736 2.481266 3.062134 2.767523 2.953883 16 H 2.192027 2.505597 2.481268 3.444407 4.014926 6 7 8 9 10 6 C 0.000000 7 H 1.070860 0.000000 8 H 1.074355 1.818173 0.000000 9 C 2.626241 2.637222 3.039356 0.000000 10 H 3.039386 2.821754 3.244919 1.074355 0.000000 11 H 2.637190 3.045305 2.821689 1.070859 1.818172 12 C 2.935283 2.756476 3.704382 1.317913 2.097151 13 H 3.506998 2.999528 4.321796 2.075361 2.425802 14 C 3.207965 3.327338 4.097948 2.474232 3.461030 15 H 3.607536 3.982555 4.320674 2.700916 3.765185 16 H 4.157724 4.126647 5.108361 3.342614 4.240051 11 12 13 14 15 11 H 0.000000 12 C 2.092212 0.000000 13 H 3.041411 1.075818 0.000000 14 C 2.722822 1.502463 2.207367 0.000000 15 H 2.556935 2.144657 3.046084 1.083399 0.000000 16 H 3.717682 2.151240 2.438148 1.083590 1.755496 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): 4.5842731 3.7464256 2.3587040 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 229.9246744391 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719444 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-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 0.002513408 0.001346197 0.000199494 2 1 0.000140281 0.000061101 0.000210020 3 1 0.000202642 0.000266134 0.000022225 4 6 -0.002640991 -0.000469670 -0.000288757 5 1 -0.000484689 -0.000378192 0.000133802 6 6 -0.017453966 -0.000588339 0.002413663 7 1 -0.001044241 0.000293901 -0.000057609 8 1 -0.002602339 -0.000526281 0.000550206 9 6 0.017453470 -0.000597077 -0.002414370 10 1 0.002601934 -0.000527318 -0.000550476 11 1 0.001044425 0.000293066 0.000057476 12 6 0.002640466 -0.000470917 0.000290827 13 1 0.000484316 -0.000378366 -0.000133545 14 6 -0.002512072 0.001348020 -0.000200299 15 1 -0.000202461 0.000266619 -0.000022297 16 1 -0.000140183 0.000061122 -0.000210360 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453966 RMS 0.003738123 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 = 0.006139159 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76988 # 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 -0.760034 -1.221073 0.221203 2 1 0 -1.238338 -2.110431 -0.172208 3 1 0 -0.801980 -1.266013 1.302949 4 6 0 -1.422253 0.028487 -0.289656 5 1 0 -1.880544 -0.029148 -1.261307 6 6 0 -1.304499 1.194340 0.312459 7 1 0 -0.849172 1.290450 1.277136 8 1 0 -1.667037 2.104195 -0.128969 9 6 0 1.304991 1.193811 -0.312433 10 1 0 1.667934 2.103496 0.129017 11 1 0 0.849676 1.290152 -1.277092 12 6 0 1.422273 0.027889 0.289642 13 1 0 1.880578 -0.029962 1.261273 14 6 0 0.759521 -1.221391 -0.221218 15 1 0 0.801446 -1.266353 -1.302964 16 1 0 1.237453 -2.110948 0.172195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083492 1.754862 0.000000 4 C 1.503633 2.150020 2.144029 0.000000 5 H 2.207728 2.435222 3.044428 1.075852 0.000000 6 C 2.477698 3.340776 2.699431 1.317430 2.074967 7 H 2.725929 3.717262 2.557029 2.091844 3.041178 8 H 3.464489 4.236594 3.762581 2.096260 2.424650 9 C 3.221919 4.172075 3.619326 2.965866 3.541698 10 H 4.117801 5.127800 4.339606 3.745692 4.367249 11 H 3.338009 4.140596 3.989806 2.780016 3.032310 12 C 2.515364 3.444499 2.765551 2.902915 3.649287 13 H 3.077876 4.013833 2.953925 3.649314 4.528736 14 C 1.582651 2.187290 2.182513 2.515356 3.077852 15 H 2.182511 2.480282 3.059699 2.765546 2.953893 16 H 2.187289 2.499631 2.480283 3.444492 4.013817 6 7 8 9 10 6 C 0.000000 7 H 1.071056 0.000000 8 H 1.074305 1.818850 0.000000 9 C 2.683269 2.678896 3.113746 0.000000 10 H 3.113772 2.883581 3.344935 1.074305 0.000000 11 H 2.678866 3.067599 2.883522 1.071056 1.818850 12 C 2.965875 2.780048 3.745681 1.317431 2.096257 13 H 3.541734 3.032371 4.367262 2.074963 2.424638 14 C 3.221916 3.338009 4.117793 2.477712 3.464499 15 H 3.619338 3.989824 4.339617 2.699467 3.762613 16 H 4.172064 4.140580 5.127787 3.340787 4.236592 11 12 13 14 15 11 H 0.000000 12 C 2.091848 0.000000 13 H 3.041177 1.075852 0.000000 14 C 2.725957 1.503635 2.207725 0.000000 15 H 2.557091 2.144034 3.044421 1.083492 0.000000 16 H 3.717295 2.150017 2.435200 1.083746 1.754861 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): 4.5943266 3.6789416 2.3352217 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 229.4011794338 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674231229 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603010 0.001427973 0.000489518 2 1 0.000099030 0.000053332 0.000232585 3 1 0.000170984 0.000271664 0.000046561 4 6 -0.003012407 -0.000496405 -0.000112565 5 1 -0.000429860 -0.000346243 0.000106460 6 6 -0.015376031 -0.000658240 0.001844369 7 1 -0.001020672 0.000258156 -0.000024577 8 1 -0.002225178 -0.000505678 0.000434018 9 6 0.015375555 -0.000665820 -0.001844916 10 1 0.002224797 -0.000506550 -0.000434197 11 1 0.001020847 0.000257417 0.000024454 12 6 0.003011924 -0.000497797 0.000114142 13 1 0.000429519 -0.000346392 -0.000106244 14 6 -0.001601757 0.001429200 -0.000490150 15 1 -0.000170814 0.000272036 -0.000046613 16 1 -0.000098949 0.000053347 -0.000232846 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376031 RMS 0.003300440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006338717 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08415 # 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 -0.757350 -1.218226 0.222364 2 1 0 -1.236271 -2.109401 -0.166558 3 1 0 -0.798197 -1.259582 1.304375 4 6 0 -1.428301 0.027265 -0.289813 5 1 0 -1.890178 -0.036775 -1.259409 6 6 0 -1.332851 1.192970 0.315774 7 1 0 -0.871850 1.295806 1.277299 8 1 0 -1.716394 2.096067 -0.121614 9 6 0 1.333343 1.192428 -0.315748 10 1 0 1.717283 2.095347 0.121657 11 1 0 0.872358 1.295491 -1.277257 12 6 0 1.428320 0.026665 0.289801 13 1 0 1.890204 -0.037593 1.259379 14 6 0 0.756839 -1.218542 -0.222380 15 1 0 0.797667 -1.259915 -1.304391 16 1 0 1.235387 -2.109918 0.166540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083571 1.754350 0.000000 4 C 1.504576 2.148816 2.143465 0.000000 5 H 2.207889 2.432632 3.043134 1.075893 0.000000 6 C 2.480684 3.338806 2.697813 1.317085 2.074629 7 H 2.728801 3.716579 2.556592 2.091572 3.040995 8 H 3.467366 4.233025 3.759908 2.095526 2.423591 9 C 3.236018 4.186555 3.630512 2.997491 3.576663 10 H 4.136873 5.146500 4.356835 3.786947 4.412149 11 H 3.350162 4.156111 3.997997 2.806506 3.067060 12 C 2.516238 3.445444 2.764267 2.914830 3.662854 13 H 3.078772 4.012546 2.953436 3.662878 4.542640 14 C 1.578152 2.183857 2.179633 2.516231 3.078749 15 H 2.179632 2.480564 3.058177 2.764261 2.953406 16 H 2.183857 2.494002 2.480565 3.445438 4.012531 6 7 8 9 10 6 C 0.000000 7 H 1.071274 0.000000 8 H 1.074243 1.819514 0.000000 9 C 2.739965 2.722381 3.186714 0.000000 10 H 3.186736 2.945910 3.442284 1.074243 0.000000 11 H 2.722353 3.093221 2.945857 1.071273 1.819513 12 C 2.997500 2.806537 3.786940 1.317086 2.095524 13 H 3.576696 3.067118 4.412164 2.074625 2.423581 14 C 3.236016 3.350165 4.136867 2.480695 3.467373 15 H 3.630522 3.998014 4.356843 2.697841 3.759933 16 H 4.186548 4.156102 5.146489 3.338815 4.233024 11 12 13 14 15 11 H 0.000000 12 C 2.091575 0.000000 13 H 3.040994 1.075893 0.000000 14 C 2.728823 1.504578 2.207887 0.000000 15 H 2.556642 2.143469 3.043127 1.083571 0.000000 16 H 3.716605 2.148814 2.432614 1.083890 1.754349 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): 4.6064176 3.6097616 2.3110461 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 228.8565038692 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676445676 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-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 0.001126908 0.001466914 0.000679333 2 1 0.000083417 0.000047157 0.000250085 3 1 0.000161184 0.000273660 0.000061332 4 6 -0.003139740 -0.000517384 0.000010716 5 1 -0.000373849 -0.000317806 0.000083628 6 6 -0.013517563 -0.000701922 0.001383231 7 1 -0.000972585 0.000221936 -0.000004803 8 1 -0.001889913 -0.000468397 0.000331044 9 6 0.013517116 -0.000708469 -0.001383646 10 1 0.001889572 -0.000469125 -0.000331157 11 1 0.000972747 0.000221290 0.000004694 12 6 0.003139285 -0.000518813 -0.000009536 13 1 0.000373541 -0.000317932 -0.000083449 14 6 -0.001125747 0.001467769 -0.000679824 15 1 -0.000161021 0.000273946 -0.000061368 16 1 -0.000083351 0.000047175 -0.000250279 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517563 RMS 0.002918748 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 = 0.006348361 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39845 # 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 -0.755104 -1.214948 0.224046 2 1 0 -1.234214 -2.108415 -0.159736 3 1 0 -0.793990 -1.252262 1.306348 4 6 0 -1.435221 0.025847 -0.289770 5 1 0 -1.899562 -0.044748 -1.257784 6 6 0 -1.361098 1.191373 0.318608 7 1 0 -0.896228 1.301020 1.277770 8 1 0 -1.764048 2.087481 -0.115537 9 6 0 1.361589 1.190818 -0.318583 10 1 0 1.764929 2.086742 0.115578 11 1 0 0.896741 1.300690 -1.277730 12 6 0 1.435239 0.025244 0.289761 13 1 0 1.899580 -0.045569 1.257758 14 6 0 0.754596 -1.215262 -0.224063 15 1 0 0.793464 -1.252589 -1.306365 16 1 0 1.233332 -2.108931 0.159714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753909 0.000000 4 C 1.505370 2.147647 2.142974 0.000000 5 H 2.207933 2.430456 3.042229 1.075940 0.000000 6 C 2.483254 3.336692 2.696034 1.316840 2.074355 7 H 2.731363 3.715495 2.555488 2.091354 3.040856 8 H 3.469772 4.229446 3.757214 2.094950 2.422704 9 C 3.250006 4.200995 3.640818 3.029873 3.611624 10 H 4.154935 5.164300 4.372065 3.827866 4.456217 11 H 3.363385 4.172874 4.006694 2.835373 3.103211 12 C 2.517935 3.446814 2.763138 2.928378 3.677050 13 H 3.079506 4.010647 2.951913 3.677071 4.556472 14 C 1.574800 2.181107 2.177531 2.517929 3.079486 15 H 2.177530 2.481668 3.057169 2.763133 2.951886 16 H 2.181107 2.488139 2.481670 3.446809 4.010633 6 7 8 9 10 6 C 0.000000 7 H 1.071503 0.000000 8 H 1.074178 1.820147 0.000000 9 C 2.796254 2.767350 3.258042 0.000000 10 H 3.258060 3.008290 3.536537 1.074178 0.000000 11 H 2.767324 3.121749 3.008244 1.071502 1.820146 12 C 3.029883 2.835403 3.827862 1.316841 2.094949 13 H 3.611655 3.103264 4.456233 2.074353 2.422697 14 C 3.250007 3.363390 4.154931 2.483262 3.469777 15 H 3.640828 4.006711 4.372071 2.696055 3.757232 16 H 4.200991 4.172870 5.164293 3.336699 4.229446 11 12 13 14 15 11 H 0.000000 12 C 2.091356 0.000000 13 H 3.040855 1.075940 0.000000 14 C 2.731379 1.505371 2.207932 0.000000 15 H 2.555527 2.142977 3.042223 1.083644 0.000000 16 H 3.715516 2.147645 2.430442 1.084029 1.753909 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): 4.6204774 3.5402795 2.2866535 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 228.3066939537 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678397633 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-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 0.000864946 0.001468910 0.000820869 2 1 0.000076674 0.000043114 0.000265331 3 1 0.000161270 0.000274305 0.000070999 4 6 -0.003077851 -0.000528678 0.000095755 5 1 -0.000316061 -0.000291911 0.000064582 6 6 -0.011862728 -0.000724921 0.001013495 7 1 -0.000912539 0.000189152 0.000006765 8 1 -0.001601490 -0.000426255 0.000243817 9 6 0.011862317 -0.000730555 -0.001013805 10 1 0.001601193 -0.000426864 -0.000243883 11 1 0.000912686 0.000188590 -0.000006859 12 6 0.003077416 -0.000530060 -0.000094889 13 1 0.000315787 -0.000292015 -0.000064438 14 6 -0.000863884 0.001469525 -0.000821245 15 1 -0.000161114 0.000274528 -0.000071023 16 1 -0.000076621 0.000043136 -0.000265471 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862728 RMS 0.002579290 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006293010 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71276 # 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 -0.753070 -1.211259 0.226276 2 1 0 -1.232081 -2.107460 -0.151588 3 1 0 -0.789121 -1.243963 1.308893 4 6 0 -1.442744 0.024229 -0.289551 5 1 0 -1.908430 -0.053083 -1.256460 6 6 0 -1.389216 1.189561 0.320980 7 1 0 -0.922112 1.306084 1.278505 8 1 0 -1.810002 2.078524 -0.110767 9 6 0 1.389705 1.188993 -0.320956 10 1 0 1.810876 2.077767 0.110805 11 1 0 0.922629 1.305739 -1.278466 12 6 0 1.442761 0.023622 0.289543 13 1 0 1.908440 -0.053907 1.256438 14 6 0 0.752564 -1.211572 -0.226293 15 1 0 0.788600 -1.244283 -1.308911 16 1 0 1.231201 -2.107976 0.151562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083711 1.753523 0.000000 4 C 1.506041 2.146512 2.142558 0.000000 5 H 2.207880 2.428715 3.041723 1.075990 0.000000 6 C 2.485475 3.334421 2.694091 1.316667 2.074142 7 H 2.733638 3.713964 2.553693 2.091174 3.040757 8 H 3.471798 4.225888 3.754537 2.094509 2.421993 9 C 3.263764 4.215335 3.650063 3.062749 3.646316 10 H 4.171911 5.181174 4.385121 3.868248 4.499242 11 H 3.377498 4.190771 4.015656 2.866219 3.140346 12 C 2.520041 3.448317 2.761728 2.943041 3.691408 13 H 3.079665 4.007804 2.948868 3.691426 4.569810 14 C 1.572180 2.178764 2.175922 2.520036 3.079648 15 H 2.175921 2.483470 3.056485 2.761723 2.948844 16 H 2.178764 2.481866 2.483472 3.448313 4.007792 6 7 8 9 10 6 C 0.000000 7 H 1.071736 0.000000 8 H 1.074114 1.820738 0.000000 9 C 2.852102 2.813624 3.327698 0.000000 10 H 3.327713 3.070543 3.627651 1.074114 0.000000 11 H 2.813601 3.152962 3.070504 1.071736 1.820738 12 C 3.062759 2.866247 3.868247 1.316667 2.094508 13 H 3.646345 3.140396 4.499259 2.074140 2.421988 14 C 3.263766 3.377505 4.171909 2.485482 3.471802 15 H 3.650072 4.015672 4.385126 2.694107 3.754551 16 H 4.215334 4.190771 5.181169 3.334426 4.225888 11 12 13 14 15 11 H 0.000000 12 C 2.091175 0.000000 13 H 3.040757 1.075990 0.000000 14 C 2.733650 1.506042 2.207879 0.000000 15 H 2.553723 2.142560 3.041719 1.083711 0.000000 16 H 3.713980 2.146511 2.428705 1.084163 1.753523 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): 4.6363974 3.4714374 2.2623802 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 227.7622450223 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000122 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680117107 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-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 0.000710857 0.001437633 0.000934094 2 1 0.000071912 0.000041079 0.000278858 3 1 0.000165003 0.000273771 0.000077001 4 6 -0.002887225 -0.000527092 0.000155121 5 1 -0.000257351 -0.000267246 0.000048463 6 6 -0.010394885 -0.000730998 0.000719618 7 1 -0.000848568 0.000160663 0.000013484 8 1 -0.001356199 -0.000384544 0.000171452 9 6 0.010394512 -0.000735835 -0.000719846 10 1 0.001355946 -0.000385055 -0.000171487 11 1 0.000848699 0.000160175 -0.000013562 12 6 0.002886813 -0.000528369 -0.000154497 13 1 0.000257110 -0.000267327 -0.000048352 14 6 -0.000709903 0.001438093 -0.000934377 15 1 -0.000164854 0.000273947 -0.000077016 16 1 -0.000071870 0.000041105 -0.000278956 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394885 RMS 0.002275624 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 = 0.006261755 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02709 # 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 -0.751110 -1.207193 0.229098 2 1 0 -1.229876 -2.106524 -0.141953 3 1 0 -0.783426 -1.234599 1.312043 4 6 0 -1.450619 0.022417 -0.289168 5 1 0 -1.916487 -0.061765 -1.255474 6 6 0 -1.417188 1.187545 0.322913 7 1 0 -0.949400 1.311008 1.279494 8 1 0 -1.854318 2.069250 -0.107325 9 6 0 1.417677 1.186964 -0.322890 10 1 0 1.855184 2.068474 0.107362 11 1 0 0.949921 1.310647 -1.279458 12 6 0 1.450635 0.021806 0.289162 13 1 0 1.916489 -0.062591 1.255456 14 6 0 0.750607 -1.207504 -0.229116 15 1 0 0.782910 -1.234914 -1.312062 16 1 0 1.228997 -2.107039 0.141925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083774 1.753190 0.000000 4 C 1.506603 2.145411 2.142222 0.000000 5 H 2.207728 2.427427 3.041630 1.076042 0.000000 6 C 2.487414 3.331978 2.691991 1.316543 2.073977 7 H 2.735687 3.711967 2.551219 2.091026 3.040695 8 H 3.473517 4.222346 3.751910 2.094174 2.421432 9 C 3.277242 4.229578 3.658117 3.095873 3.680446 10 H 4.187790 5.197149 4.395885 3.907931 4.541006 11 H 3.392457 4.209809 4.024755 2.898760 3.178110 12 C 2.522246 3.449751 2.759686 2.958334 3.705454 13 H 3.078897 4.003751 2.943865 3.705470 4.582191 14 C 1.570069 2.176728 2.174664 2.522243 3.078883 15 H 2.174663 2.485994 3.056033 2.759682 2.943845 16 H 2.176728 2.475205 2.485995 3.449748 4.003740 6 7 8 9 10 6 C 0.000000 7 H 1.071968 0.000000 8 H 1.074053 1.821283 0.000000 9 C 2.907494 2.861131 3.395709 0.000000 10 H 3.395721 3.132625 3.715709 1.074053 0.000000 11 H 2.861111 3.186794 3.132592 1.071968 1.821283 12 C 3.095884 2.898787 3.907932 1.316543 2.094173 13 H 3.680473 3.178155 4.541024 2.073976 2.421429 14 C 3.277245 3.392467 4.187789 2.487419 3.473520 15 H 3.658126 4.024770 4.395891 2.692004 3.751921 16 H 4.229579 4.209812 5.197147 3.331983 4.222347 11 12 13 14 15 11 H 0.000000 12 C 2.091027 0.000000 13 H 3.040695 1.076042 0.000000 14 C 2.735696 1.506603 2.207727 0.000000 15 H 2.551242 2.142223 3.041626 1.083774 0.000000 16 H 3.711979 2.145410 2.427419 1.084293 1.753189 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): 4.6540316 3.4038910 2.2384685 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 227.2300602482 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681630737 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-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 0.000614963 0.001379319 0.001023370 2 1 0.000067370 0.000040863 0.000289830 3 1 0.000169169 0.000271449 0.000079409 4 6 -0.002619665 -0.000512118 0.000197792 5 1 -0.000199558 -0.000243007 0.000034971 6 6 -0.009096931 -0.000724389 0.000488661 7 1 -0.000785149 0.000135987 0.000017164 8 1 -0.001148212 -0.000345270 0.000112205 9 6 0.009096598 -0.000728535 -0.000488827 10 1 0.001148001 -0.000345702 -0.000112221 11 1 0.000785263 0.000135564 -0.000017225 12 6 0.002619281 -0.000513256 -0.000197352 13 1 0.000199351 -0.000243068 -0.000034887 14 6 -0.000614119 0.001379682 -0.001023576 15 1 -0.000169027 0.000271592 -0.000079417 16 1 -0.000067336 0.000040891 -0.000289897 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096931 RMS 0.002004097 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006316742 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34141 # 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 -0.749137 -1.202785 0.232551 2 1 0 -1.227630 -2.105587 -0.130708 3 1 0 -0.776788 -1.224114 1.315823 4 6 0 -1.458626 0.020424 -0.288627 5 1 0 -1.923443 -0.070751 -1.254866 6 6 0 -1.445000 1.185335 0.324435 7 1 0 -0.978049 1.315799 1.280751 8 1 0 -1.897058 2.059692 -0.105222 9 6 0 1.445488 1.184741 -0.324412 10 1 0 1.897918 2.058899 0.105259 11 1 0 0.978574 1.315423 -1.280717 12 6 0 1.458640 0.019809 0.288622 13 1 0 1.923438 -0.071580 1.254850 14 6 0 0.748636 -1.203095 -0.232570 15 1 0 0.776277 -1.224424 -1.315842 16 1 0 1.226752 -2.106102 0.130678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083835 1.752913 0.000000 4 C 1.507063 2.144346 2.141970 0.000000 5 H 2.207466 2.426612 3.041957 1.076098 0.000000 6 C 2.489133 3.329350 2.689759 1.316453 2.073849 7 H 2.737588 3.709500 2.548116 2.090909 3.040665 8 H 3.474992 4.218807 3.749368 2.093914 2.420984 9 C 3.290420 4.243741 3.664896 3.129024 3.713718 10 H 4.202581 5.212262 4.404282 3.946760 4.581283 11 H 3.408275 4.230032 4.033927 2.932782 3.216186 12 C 2.524313 3.450970 2.756742 2.973828 3.718741 13 H 3.076910 3.998273 2.936541 3.718755 4.593165 14 C 1.568331 2.174970 2.173679 2.524311 3.076898 15 H 2.173679 2.489305 3.055761 2.756739 2.936524 16 H 2.174970 2.468261 2.489306 3.450968 3.998264 6 7 8 9 10 6 C 0.000000 7 H 1.072196 0.000000 8 H 1.073994 1.821779 0.000000 9 C 2.962418 2.909854 3.462109 0.000000 10 H 3.462117 3.194553 3.800809 1.073994 0.000000 11 H 2.909837 3.223273 3.194525 1.072196 1.821779 12 C 3.129034 2.932807 3.946764 1.316454 2.093914 13 H 3.713742 3.216226 4.581300 2.073848 2.420982 14 C 3.290425 3.408285 4.202582 2.489136 3.474994 15 H 3.664904 4.033942 4.404287 2.689768 3.749376 16 H 4.243743 4.230037 5.212262 3.329354 4.218808 11 12 13 14 15 11 H 0.000000 12 C 2.090909 0.000000 13 H 3.040665 1.076098 0.000000 14 C 2.737594 1.507064 2.207465 0.000000 15 H 2.548133 2.141971 3.041954 1.083835 0.000000 16 H 3.709509 2.144345 2.426606 1.084419 1.752913 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): 4.6732238 3.3381067 2.2150992 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 226.7149112102 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000096 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. 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) = -231.682962449 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=4700350. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-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 0.000551968 0.001301548 0.001087024 2 1 0.000063140 0.000042339 0.000296976 3 1 0.000171873 0.000266664 0.000077917 4 6 -0.002315483 -0.000484868 0.000229106 5 1 -0.000144921 -0.000218861 0.000024276 6 6 -0.007951863 -0.000709449 0.000310344 7 1 -0.000724307 0.000114250 0.000018542 8 1 -0.000972006 -0.000309193 0.000064608 9 6 0.007951567 -0.000713001 -0.000310464 10 1 0.000971832 -0.000309560 -0.000064613 11 1 0.000724405 0.000113881 -0.000018589 12 6 0.002315133 -0.000485854 -0.000228801 13 1 0.000144745 -0.000218902 -0.000024215 14 6 -0.000551232 0.001301853 -0.001087169 15 1 -0.000171741 0.000266784 -0.000077920 16 1 -0.000063110 0.000042369 -0.000297021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951863 RMS 0.001762028 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 = 0.006525668 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65574 # 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 -0.747088 -1.198073 0.236651 2 1 0 -1.225371 -2.104627 -0.117797 3 1 0 -0.769149 -1.212494 1.320223 4 6 0 -1.466577 0.018272 -0.287928 5 1 0 -1.929057 -0.079974 -1.254660 6 6 0 -1.472635 1.182936 0.325579 7 1 0 -1.008027 1.320447 1.282297 8 1 0 -1.938288 2.049879 -0.104445 9 6 0 1.473122 1.182330 -0.325556 10 1 0 1.939142 2.049069 0.104481 11 1 0 1.008556 1.320057 -1.282264 12 6 0 1.466589 0.017654 0.287924 13 1 0 1.929045 -0.080804 1.254647 14 6 0 0.746590 -1.198382 -0.236671 15 1 0 0.768644 -1.212798 -1.320243 16 1 0 1.224494 -2.105141 0.117766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084540 0.000000 3 H 1.083893 1.752696 0.000000 4 C 1.507429 2.143320 2.141807 0.000000 5 H 2.207081 2.426284 3.042698 1.076156 0.000000 6 C 2.490689 3.326528 2.687432 1.316385 2.073745 7 H 2.739418 3.706566 2.544463 2.090822 3.040662 8 H 3.476276 4.215252 3.746951 2.093706 2.420610 9 C 3.303291 4.257830 3.670361 3.162005 3.745860 10 H 4.216306 5.226542 4.410290 3.984601 4.619854 11 H 3.424963 4.251456 4.043141 2.968103 3.254293 12 C 2.526062 3.451860 2.752713 2.989158 3.730886 13 H 3.073482 3.991216 2.926648 3.730898 4.602344 14 C 1.566878 2.173486 2.172920 2.526060 3.073472 15 H 2.172920 2.493458 3.055629 2.752711 2.926634 16 H 2.173486 2.461165 2.493459 3.451859 3.991208 6 7 8 9 10 6 C 0.000000 7 H 1.072418 0.000000 8 H 1.073938 1.822227 0.000000 9 C 3.016863 2.959791 3.526932 0.000000 10 H 3.526938 3.256369 3.883055 1.073938 0.000000 11 H 2.959776 3.262450 3.256346 1.072417 1.822226 12 C 3.162015 2.968126 3.984605 1.316385 2.093706 13 H 3.745882 3.254329 4.619871 2.073744 2.420608 14 C 3.303296 3.424974 4.216308 2.490691 3.476278 15 H 3.670369 4.043156 4.410296 2.687439 3.746957 16 H 4.257833 4.251463 5.226543 3.326532 4.215253 11 12 13 14 15 11 H 0.000000 12 C 2.090822 0.000000 13 H 3.040662 1.076156 0.000000 14 C 2.739421 1.507429 2.207081 0.000000 15 H 2.544476 2.141808 3.042696 1.083893 0.000000 16 H 3.706574 2.143320 2.426279 1.084540 1.752696 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): 4.6938341 3.2744039 2.1924054 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 226.2201670233 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684133709 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507108 0.001211402 0.001121781 2 1 0.000059671 0.000045340 0.000299085 3 1 0.000171849 0.000258897 0.000072349 4 6 -0.002004623 -0.000446993 0.000251601 5 1 -0.000095596 -0.000194748 0.000016708 6 6 -0.006943334 -0.000689813 0.000176602 7 1 -0.000666572 0.000094617 0.000017812 8 1 -0.000822860 -0.000276636 0.000027652 9 6 0.006943070 -0.000692858 -0.000176691 10 1 0.000822716 -0.000276949 -0.000027653 11 1 0.000666654 0.000094295 -0.000017845 12 6 0.002004312 -0.000447827 -0.000251394 13 1 0.000095449 -0.000194771 -0.000016666 14 6 -0.000506475 0.001211671 -0.001121879 15 1 -0.000171726 0.000259001 -0.000072349 16 1 -0.000059645 0.000045371 -0.000299114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943334 RMS 0.001546958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006983178 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.97006 # 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 -0.744924 -1.193093 0.241382 2 1 0 -1.223111 -2.103611 -0.103257 3 1 0 -0.760515 -1.199774 1.325196 4 6 0 -1.474328 0.015990 -0.287072 5 1 0 -1.933167 -0.089343 -1.254863 6 6 0 -1.500078 1.180347 0.326389 7 1 0 -1.039288 1.324922 1.284149 8 1 0 -1.978082 2.039827 -0.104933 9 6 0 1.500564 1.179729 -0.326366 10 1 0 1.978930 2.039001 0.104968 11 1 0 1.039821 1.324517 -1.284117 12 6 0 1.474339 0.015370 0.287069 13 1 0 1.933147 -0.090175 1.254851 14 6 0 0.744428 -1.193401 -0.241401 15 1 0 0.760016 -1.200074 -1.325216 16 1 0 1.222235 -2.104123 0.103225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083947 1.752539 0.000000 4 C 1.507706 2.142337 2.141733 0.000000 5 H 2.206566 2.426447 3.043825 1.076219 0.000000 6 C 2.492128 3.323504 2.685060 1.316329 2.073652 7 H 2.741243 3.703177 2.540372 2.090765 3.040681 8 H 3.477411 4.211658 3.744697 2.093528 2.420273 9 C 3.315846 4.271826 3.674530 3.194654 3.776659 10 H 4.228998 5.240006 4.413976 4.021351 4.656554 11 H 3.442503 4.274033 4.052379 3.004545 3.292190 12 C 2.527370 3.452343 2.747518 3.004043 3.741606 13 H 3.068487 3.982505 2.914099 3.741615 4.609452 14 C 1.565646 2.172274 2.172353 2.527368 3.068478 15 H 2.172353 2.498470 3.055601 2.747517 2.914087 16 H 2.172274 2.454048 2.498471 3.452342 3.982499 6 7 8 9 10 6 C 0.000000 7 H 1.072629 0.000000 8 H 1.073887 1.822628 0.000000 9 C 3.070821 3.010928 3.590234 0.000000 10 H 3.590239 3.318134 3.962576 1.073887 0.000000 11 H 3.010914 3.304343 3.318115 1.072629 1.822628 12 C 3.194663 3.004566 4.021357 1.316329 2.093528 13 H 3.776679 3.292222 4.656569 2.073652 2.420272 14 C 3.315852 3.442513 4.229001 2.492129 3.477412 15 H 3.674537 4.052392 4.413982 2.685065 3.744702 16 H 4.271830 4.274040 5.240008 3.323507 4.211659 11 12 13 14 15 11 H 0.000000 12 C 2.090765 0.000000 13 H 3.040681 1.076219 0.000000 14 C 2.741246 1.507706 2.206566 0.000000 15 H 2.540382 2.141734 3.043823 1.083947 0.000000 16 H 3.703183 2.142336 2.426443 1.084657 1.752539 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): 4.7157560 3.2129673 2.1704729 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 225.7479778925 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685163526 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.92D-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 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-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 0.000470801 0.001114574 0.001124825 2 1 0.000057243 0.000049535 0.000295203 3 1 0.000168252 0.000247810 0.000062920 4 6 -0.001708269 -0.000400208 0.000266157 5 1 -0.000053319 -0.000170744 0.000012441 6 6 -0.006055868 -0.000667991 0.000080978 7 1 -0.000611677 0.000076463 0.000015065 8 1 -0.000696750 -0.000247692 0.000000577 9 6 0.006055630 -0.000670604 -0.000081044 10 1 0.000696631 -0.000247960 -0.000000576 11 1 0.000611746 0.000076179 -0.000015087 12 6 0.001707999 -0.000400901 -0.000266017 13 1 0.000053197 -0.000170752 -0.000012415 14 6 -0.000470258 0.001114821 -0.001124888 15 1 -0.000168139 0.000247902 -0.000062918 16 1 -0.000057218 0.000049567 -0.000295222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055868 RMS 0.001356321 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 = 0.007801264 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28439 # 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 -0.742625 -1.187877 0.246682 2 1 0 -1.220841 -2.102497 -0.087234 3 1 0 -0.750965 -1.186051 1.330647 4 6 0 -1.481784 0.013618 -0.286065 5 1 0 -1.935712 -0.098748 -1.255452 6 6 0 -1.527321 1.177561 0.326923 7 1 0 -1.071756 1.329167 1.286318 8 1 0 -2.016545 2.029549 -0.106562 9 6 0 1.527806 1.176932 -0.326901 10 1 0 2.017388 2.028708 0.106597 11 1 0 1.072293 1.328747 -1.286287 12 6 0 1.481793 0.012994 0.286062 13 1 0 1.935687 -0.099580 1.255442 14 6 0 0.742132 -1.188184 -0.246701 15 1 0 0.750472 -1.186346 -1.330667 16 1 0 1.219966 -2.103009 0.087200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.083999 1.752439 0.000000 4 C 1.507901 2.141394 2.141742 0.000000 5 H 2.205916 2.427094 3.045285 1.076285 0.000000 6 C 2.493488 3.320277 2.682695 1.316279 2.073561 7 H 2.743115 3.699350 2.535979 2.090736 3.040716 8 H 3.478431 4.208007 3.742639 2.093363 2.419944 9 C 3.328088 4.285692 3.677492 3.226855 3.805985 10 H 4.240720 5.252671 4.415512 4.056965 4.691294 11 H 3.460826 4.297631 4.061628 3.041927 3.329683 12 C 2.528177 3.452375 2.741182 3.018297 3.750746 13 H 3.061918 3.972169 2.898995 3.750754 4.614360 14 C 1.564586 2.171327 2.171951 2.528177 3.061910 15 H 2.171950 2.504304 3.055635 2.741181 2.898985 16 H 2.171327 2.447032 2.504304 3.452374 3.972163 6 7 8 9 10 6 C 0.000000 7 H 1.072829 0.000000 8 H 1.073840 1.822986 0.000000 9 C 3.124305 3.063229 3.652113 0.000000 10 H 3.652116 3.379927 4.039561 1.073840 0.000000 11 H 3.063217 3.348917 3.379911 1.072829 1.822986 12 C 3.226864 3.041946 4.056972 1.316279 2.093363 13 H 3.806003 3.329712 4.691309 2.073561 2.419944 14 C 3.328094 3.460837 4.240724 2.493489 3.478432 15 H 3.677499 4.061641 4.415517 2.682699 3.742642 16 H 4.285696 4.297639 5.252674 3.320279 4.208009 11 12 13 14 15 11 H 0.000000 12 C 2.090736 0.000000 13 H 3.040716 1.076285 0.000000 14 C 2.743116 1.507901 2.205916 0.000000 15 H 2.535987 2.141742 3.045283 1.083999 0.000000 16 H 3.699355 2.141394 2.427091 1.084768 1.752439 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): 4.7389270 3.1538444 2.1493336 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 225.2991816165 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686068364 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.94D-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 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-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= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436600 0.001015241 0.001094932 2 1 0.000055804 0.000054377 0.000284755 3 1 0.000160635 0.000233269 0.000050359 4 6 -0.001440025 -0.000346203 0.000272947 5 1 -0.000019200 -0.000146992 0.000011293 6 6 -0.005274797 -0.000645386 0.000018014 7 1 -0.000559029 0.000059399 0.000010585 8 1 -0.000590177 -0.000222230 -0.000017407 9 6 0.005274578 -0.000647633 -0.000018064 10 1 0.000590076 -0.000222460 0.000017408 11 1 0.000559084 0.000059148 -0.000010599 12 6 0.001439797 -0.000346772 -0.000272854 13 1 0.000019100 -0.000146989 -0.000011277 14 6 -0.000436135 0.001015471 -0.001094969 15 1 -0.000160532 0.000233351 -0.000050356 16 1 -0.000055778 0.000054409 -0.000284767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274797 RMS 0.001187346 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 = 0.009065802 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59872 # 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 -0.740195 -1.182453 0.252449 2 1 0 -1.218538 -2.101240 -0.069984 3 1 0 -0.740657 -1.171474 1.336439 4 6 0 -1.488899 0.011201 -0.284918 5 1 0 -1.936746 -0.108061 -1.256384 6 6 0 -1.554374 1.174565 0.327256 7 1 0 -1.105327 1.333101 1.288810 8 1 0 -2.053822 2.019048 -0.109141 9 6 0 1.554858 1.173924 -0.327234 10 1 0 2.054660 2.018191 0.109177 11 1 0 1.105868 1.332667 -1.288781 12 6 0 1.488908 0.010575 0.284916 13 1 0 1.936714 -0.108893 1.256375 14 6 0 0.739704 -1.182758 -0.252469 15 1 0 0.740171 -1.171764 -1.336459 16 1 0 1.217663 -2.101750 0.069950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084046 1.752387 0.000000 4 C 1.508022 2.140491 2.141819 0.000000 5 H 2.205137 2.428196 3.047000 1.076353 0.000000 6 C 2.494797 3.316848 2.680389 1.316229 2.073464 7 H 2.745064 3.695110 2.531433 2.090734 3.040760 8 H 3.479363 4.204284 3.740794 2.093199 2.419600 9 C 3.340031 4.299372 3.679415 3.258554 3.833810 10 H 4.251571 5.264564 4.415194 4.091470 4.724089 11 H 3.479823 4.322042 4.070892 3.080070 3.366637 12 C 2.528491 3.451953 2.733844 3.031839 3.758295 13 H 3.053889 3.960340 2.881633 3.758302 4.617104 14 C 1.563663 2.170627 2.171688 2.528491 3.053883 15 H 2.171687 2.510861 3.055689 2.733843 2.881624 16 H 2.170627 2.440216 2.510862 3.451952 3.960335 6 7 8 9 10 6 C 0.000000 7 H 1.073016 0.000000 8 H 1.073799 1.823303 0.000000 9 C 3.177370 3.116652 3.712731 0.000000 10 H 3.712733 3.441860 4.114279 1.073799 0.000000 11 H 3.116642 3.396080 3.441847 1.073016 1.823303 12 C 3.258562 3.080087 4.091477 1.316229 2.093199 13 H 3.833826 3.366663 4.724103 2.073464 2.419599 14 C 3.340037 3.479832 4.251575 2.494798 3.479364 15 H 3.679421 4.070903 4.415199 2.680392 3.740796 16 H 4.299376 4.322049 5.264567 3.316851 4.204286 11 12 13 14 15 11 H 0.000000 12 C 2.090734 0.000000 13 H 3.040760 1.076353 0.000000 14 C 2.745065 1.508023 2.205138 0.000000 15 H 2.531439 2.141819 3.046999 1.084046 0.000000 16 H 3.695114 2.140491 2.428193 1.084871 1.752387 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): 4.7633332 3.0969451 2.1289607 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 224.8731778990 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686862115 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= 4.31D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000400292 0.000916275 0.001033208 2 1 0.000054995 0.000059109 0.000267651 3 1 0.000148986 0.000215382 0.000035873 4 6 -0.001206873 -0.000286588 0.000272050 5 1 0.000006454 -0.000123645 0.000012639 6 6 -0.004586210 -0.000622631 -0.000017215 7 1 -0.000508095 0.000043214 0.000004971 8 1 -0.000499963 -0.000199871 -0.000027332 9 6 0.004586003 -0.000624566 0.000017176 10 1 0.000499877 -0.000200069 0.000027332 11 1 0.000508138 0.000042991 -0.000004979 12 6 0.001206685 -0.000287053 -0.000271988 13 1 -0.000006534 -0.000123633 -0.000012630 14 6 -0.000399893 0.000916489 -0.001033228 15 1 -0.000148893 0.000215455 -0.000035869 16 1 -0.000054968 0.000059140 -0.000267659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586210 RMS 0.001037138 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 = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.010802283 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91306 # 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 -0.737657 -1.176844 0.258544 2 1 0 -1.216166 -2.099790 -0.051864 3 1 0 -0.729819 -1.156247 1.342407 4 6 0 -1.495678 0.008794 -0.283653 5 1 0 -1.936409 -0.117134 -1.257607 6 6 0 -1.581270 1.171337 0.327485 7 1 0 -1.139888 1.336621 1.291639 8 1 0 -2.090100 2.008321 -0.112415 9 6 0 1.581753 1.170685 -0.327463 10 1 0 2.090933 2.007449 0.112450 11 1 0 1.140432 1.336172 -1.291610 12 6 0 1.495685 0.008165 0.283651 13 1 0 1.936372 -0.117965 1.257599 14 6 0 0.737168 -1.177148 -0.258564 15 1 0 0.729339 -1.156531 -1.342426 16 1 0 1.215292 -2.100299 0.051829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084087 1.752369 0.000000 4 C 1.508082 2.139621 2.141946 0.000000 5 H 2.204247 2.429710 3.048883 1.076424 0.000000 6 C 2.496075 3.313228 2.678186 1.316177 2.073354 7 H 2.747104 3.690493 2.526881 2.090755 3.040807 8 H 3.480228 4.200477 3.739166 2.093029 2.419224 9 C 3.351710 4.312808 3.680549 3.289756 3.860196 10 H 4.261688 5.275729 4.413435 4.124961 4.755039 11 H 3.499349 4.346995 4.080200 3.118812 3.402970 12 C 2.528377 3.451113 2.725745 3.044682 3.764366 13 H 3.044629 3.947255 2.862481 3.764372 4.617867 14 C 1.562853 2.170140 2.171542 2.528377 3.044624 15 H 2.171542 2.517991 3.055727 2.725745 2.862473 16 H 2.170140 2.433668 2.517991 3.451113 3.947251 6 7 8 9 10 6 C 0.000000 7 H 1.073187 0.000000 8 H 1.073761 1.823582 0.000000 9 C 3.230120 3.171176 3.772319 0.000000 10 H 3.772321 3.504098 4.187076 1.073761 0.000000 11 H 3.171167 3.445727 3.504086 1.073187 1.823582 12 C 3.289764 3.118827 4.124967 1.316177 2.093029 13 H 3.860210 3.402993 4.755052 2.073354 2.419223 14 C 3.351715 3.499358 4.261692 2.496075 3.480228 15 H 3.680555 4.080211 4.413440 2.678189 3.739168 16 H 4.312812 4.347002 5.275732 3.313230 4.200478 11 12 13 14 15 11 H 0.000000 12 C 2.090755 0.000000 13 H 3.040806 1.076424 0.000000 14 C 2.747105 1.508082 2.204247 0.000000 15 H 2.526886 2.141946 3.048882 1.084087 0.000000 16 H 3.690497 2.139622 2.429708 1.084967 1.752369 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): 4.7890074 3.0420582 2.1092715 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 224.4679608402 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687556267 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= 4.28D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-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 0.000359732 0.000819499 0.000943242 2 1 0.000054222 0.000062914 0.000244392 3 1 0.000133725 0.000194581 0.000020976 4 6 -0.001010039 -0.000222962 0.000263699 5 1 0.000024055 -0.000100849 0.000015565 6 6 -0.003977036 -0.000599900 -0.000029418 7 1 -0.000458469 0.000027824 -0.000000995 8 1 -0.000423356 -0.000180052 -0.000030479 9 6 0.003976837 -0.000601567 0.000029387 10 1 0.000423282 -0.000180222 0.000030478 11 1 0.000458501 0.000027626 0.000000991 12 6 0.001009891 -0.000223342 -0.000263657 13 1 -0.000024119 -0.000100831 -0.000015561 14 6 -0.000359388 0.000819692 -0.000943252 15 1 -0.000133643 0.000194644 -0.000020972 16 1 -0.000054195 0.000062945 -0.000244397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977036 RMS 0.000902894 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 = 0.000000227 at pt 69 Maximum DWI gradient std dev = 0.012965570 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22741 # 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 -0.735054 -1.171071 0.264795 2 1 0 -1.213693 -2.098100 -0.033311 3 1 0 -0.718733 -1.140608 1.348366 4 6 0 -1.502159 0.006459 -0.282302 5 1 0 -1.934901 -0.125799 -1.259073 6 6 0 -1.608067 1.167849 0.327725 7 1 0 -1.175334 1.339592 1.294839 8 1 0 -2.125595 1.997366 -0.116075 9 6 0 1.608549 1.167186 -0.327703 10 1 0 2.126423 1.996479 0.116110 11 1 0 1.175880 1.339128 -1.294811 12 6 0 1.502164 0.005827 0.282300 13 1 0 1.934859 -0.126630 1.259066 14 6 0 0.734568 -1.171374 -0.264815 15 1 0 0.718259 -1.140887 -1.348385 16 1 0 1.212820 -2.098607 0.033276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084122 1.752372 0.000000 4 C 1.508092 2.138779 2.142101 0.000000 5 H 2.203270 2.431584 3.050842 1.076494 0.000000 6 C 2.497331 3.309426 2.676116 1.316122 2.073228 7 H 2.749230 3.685536 2.522448 2.090797 3.040852 8 H 3.481042 4.196576 3.737744 2.092848 2.418809 9 C 3.363179 4.325946 3.681218 3.320520 3.885267 10 H 4.271245 5.286235 4.410746 4.157586 4.784302 11 H 3.519253 4.372182 4.089625 3.158018 3.438640 12 C 2.527952 3.449928 2.717203 3.056916 3.769161 13 H 3.034446 3.933231 2.842125 3.769166 4.616932 14 C 1.562138 2.169824 2.171493 2.527952 3.034442 15 H 2.171493 2.525494 3.055718 2.717203 2.842118 16 H 2.169824 2.427427 2.525494 3.449928 3.933228 6 7 8 9 10 6 C 0.000000 7 H 1.073342 0.000000 8 H 1.073728 1.823826 0.000000 9 C 3.282714 3.226821 3.831164 0.000000 10 H 3.831165 3.566862 4.258353 1.073728 0.000000 11 H 3.226813 3.497785 3.566852 1.073342 1.823826 12 C 3.320527 3.158031 4.157591 1.316122 2.092848 13 H 3.885280 3.438661 4.784313 2.073228 2.418809 14 C 3.363184 3.519261 4.271249 2.497331 3.481043 15 H 3.681223 4.089634 4.410751 2.676118 3.737745 16 H 4.325950 4.372189 5.286238 3.309428 4.196577 11 12 13 14 15 11 H 0.000000 12 C 2.090797 0.000000 13 H 3.040852 1.076494 0.000000 14 C 2.749230 1.508092 2.203270 0.000000 15 H 2.522452 2.142101 3.050841 1.084122 0.000000 16 H 3.685539 2.138779 2.431583 1.085055 1.752372 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): 4.8160227 2.9888858 2.0901415 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 224.0804006350 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688160293 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= 4.26D-02 4.97D-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 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314434 0.000726021 0.000831061 2 1 0.000052838 0.000065027 0.000216071 3 1 0.000115688 0.000171578 0.000007214 4 6 -0.000846440 -0.000156818 0.000248516 5 1 0.000034776 -0.000078722 0.000019049 6 6 -0.003435383 -0.000577262 -0.000023266 7 1 -0.000410136 0.000013178 -0.000006496 8 1 -0.000357856 -0.000162105 -0.000028379 9 6 0.003435189 -0.000578698 0.000023240 10 1 0.000357790 -0.000162251 0.000028377 11 1 0.000410158 0.000013002 0.000006495 12 6 0.000846330 -0.000157130 -0.000248486 13 1 -0.000034825 -0.000078700 -0.000019047 14 6 -0.000314136 0.000726191 -0.000831064 15 1 -0.000115616 0.000171632 -0.000007210 16 1 -0.000052810 0.000065056 -0.000216075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435383 RMS 0.000782175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015480894 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54176 # 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 -0.732444 -1.165154 0.271014 2 1 0 -1.211099 -2.096127 -0.014814 3 1 0 -0.707722 -1.124824 1.354132 4 6 0 -1.508395 0.004269 -0.280909 5 1 0 -1.932414 -0.133854 -1.260766 6 6 0 -1.634839 1.164064 0.328116 7 1 0 -1.211597 1.341838 1.298490 8 1 0 -2.160521 1.986184 -0.119773 9 6 0 1.635319 1.163390 -0.328094 10 1 0 2.161344 1.985283 0.119807 11 1 0 1.212145 1.341359 -1.298462 12 6 0 1.508399 0.003635 0.280908 13 1 0 1.932367 -0.134683 1.260759 14 6 0 0.731961 -1.165455 -0.271034 15 1 0 0.707255 -1.125097 -1.354152 16 1 0 1.210227 -2.096633 0.014779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084150 1.752380 0.000000 4 C 1.508068 2.137956 2.142262 0.000000 5 H 2.202239 2.433764 3.052800 1.076564 0.000000 6 C 2.498566 3.305451 2.674185 1.316064 2.073086 7 H 2.751418 3.680268 2.518215 2.090857 3.040894 8 H 3.481816 4.192574 3.736494 2.092658 2.418358 9 C 3.374515 4.338744 3.681800 3.350929 3.909148 10 H 4.280435 5.296169 4.407705 4.189508 4.812025 11 H 3.539391 4.397292 4.099293 3.197587 3.473604 12 C 2.527359 3.448496 2.708583 3.068661 3.772911 13 H 3.023687 3.918639 2.821200 3.772916 4.614610 14 C 1.561505 2.169627 2.171521 2.527359 3.023684 15 H 2.171521 2.533141 3.055644 2.708583 2.821194 16 H 2.169627 2.421507 2.533142 3.448496 3.918636 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824036 0.000000 9 C 3.335348 3.283680 3.889574 0.000000 10 H 3.889576 3.630433 4.328501 1.073697 0.000000 11 H 3.283673 3.552279 3.630424 1.073482 1.824036 12 C 3.350935 3.197599 4.189513 1.316064 2.092658 13 H 3.909160 3.473622 4.812035 2.073086 2.418358 14 C 3.374519 3.539399 4.280439 2.498566 3.481816 15 H 3.681805 4.099301 4.407709 2.674186 3.736495 16 H 4.338747 4.397298 5.296172 3.305453 4.192576 11 12 13 14 15 11 H 0.000000 12 C 2.090857 0.000000 13 H 3.040894 1.076564 0.000000 14 C 2.751418 1.508068 2.202240 0.000000 15 H 2.518218 2.142262 3.052799 1.084150 0.000000 16 H 3.680271 2.137956 2.433763 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444767 2.9370962 2.0714278 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 223.7067688600 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688682208 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= 4.26D-02 4.97D-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 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-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 0.000265414 0.000636461 0.000704461 2 1 0.000050271 0.000064884 0.000184278 3 1 0.000096020 0.000147311 -0.000004086 4 6 -0.000710098 -0.000089491 0.000227559 5 1 0.000040332 -0.000057339 0.000022266 6 6 -0.002950987 -0.000554920 -0.000003451 7 1 -0.000363465 -0.000000789 -0.000010966 8 1 -0.000301343 -0.000145353 -0.000022694 9 6 0.002950796 -0.000556151 0.000003430 10 1 0.000301285 -0.000145476 0.000022692 11 1 0.000363479 -0.000000944 0.000010967 12 6 0.000710025 -0.000089749 -0.000227538 13 1 -0.000040369 -0.000057316 -0.000022266 14 6 -0.000265157 0.000636605 -0.000704462 15 1 -0.000095959 0.000147355 0.000004090 16 1 -0.000050244 0.000064912 -0.000184281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950987 RMS 0.000673113 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 = 0.018287909 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85612 # 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 -0.729898 -1.159116 0.277005 2 1 0 -1.208387 -2.093839 0.003104 3 1 0 -0.697131 -1.109177 1.359532 4 6 0 -1.514428 0.002311 -0.279533 5 1 0 -1.929076 -0.141043 -1.262718 6 6 0 -1.661662 1.159937 0.328821 7 1 0 -1.248665 1.343132 1.302733 8 1 0 -2.195055 1.974794 -0.123137 9 6 0 1.662141 1.159252 -0.328800 10 1 0 2.195874 1.973879 0.123171 11 1 0 1.249215 1.342637 -1.302706 12 6 0 1.514431 0.001675 0.279532 13 1 0 1.929025 -0.141870 1.262711 14 6 0 0.729417 -1.159416 -0.277025 15 1 0 0.696671 -1.109446 -1.359551 16 1 0 1.207515 -2.094343 -0.003140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084173 1.752380 0.000000 4 C 1.508023 2.137145 2.142408 0.000000 5 H 2.201192 2.436209 3.054695 1.076631 0.000000 6 C 2.499775 3.301304 2.672370 1.316006 2.072933 7 H 2.753630 3.674701 2.514206 2.090932 3.040933 8 H 3.482554 4.188463 3.735365 2.092463 2.417882 9 C 3.385806 4.351172 3.682716 3.381055 3.931897 10 H 4.289459 5.305632 4.404917 4.220852 4.838263 11 H 3.559655 4.422026 4.109399 3.237449 3.507768 12 C 2.526748 3.446930 2.700259 3.080023 3.775797 13 H 3.012686 3.903863 2.800313 3.775801 4.611153 14 C 1.560945 2.169494 2.171608 2.526748 3.012683 15 H 2.171608 2.540690 3.055502 2.700259 2.800308 16 H 2.169494 2.415910 2.540690 3.446930 3.903860 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824214 0.000000 9 C 3.388235 3.341931 3.947831 0.000000 10 H 3.947832 3.695139 4.397831 1.073669 0.000000 11 H 3.341925 3.609393 3.695132 1.073608 1.824214 12 C 3.381060 3.237460 4.220856 1.316006 2.092463 13 H 3.931906 3.507783 4.838272 2.072933 2.417882 14 C 3.385809 3.559661 4.289462 2.499775 3.482554 15 H 3.682720 4.109407 4.404921 2.672371 3.735366 16 H 4.351174 4.422031 5.305635 3.301306 4.188465 11 12 13 14 15 11 H 0.000000 12 C 2.090932 0.000000 13 H 3.040933 1.076631 0.000000 14 C 2.753630 1.508023 2.201192 0.000000 15 H 2.514209 2.142408 3.054694 1.084173 0.000000 16 H 3.674704 2.137146 2.436207 1.085210 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8744692 2.8863857 2.0529999 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 223.3434244687 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689129178 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= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000214742 0.000551157 0.000572106 2 1 0.000046150 0.000062212 0.000150892 3 1 0.000076022 0.000122798 -0.000012016 4 6 -0.000593963 -0.000022066 0.000202389 5 1 0.000042711 -0.000036702 0.000024864 6 6 -0.002515637 -0.000533390 0.000025296 7 1 -0.000319159 -0.000014181 -0.000014294 8 1 -0.000252150 -0.000129177 -0.000015101 9 6 0.002515449 -0.000534440 -0.000025313 10 1 0.000252098 -0.000129281 0.000015100 11 1 0.000319165 -0.000014317 0.000014295 12 6 0.000593925 -0.000022279 -0.000202373 13 1 -0.000042738 -0.000036678 -0.000024865 14 6 -0.000214521 0.000551274 -0.000572105 15 1 -0.000075972 0.000122833 0.000012019 16 1 -0.000046124 0.000062237 -0.000150894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515637 RMS 0.000574508 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 = 0.021405471 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17046 # 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 -0.727494 -1.152990 0.282569 2 1 0 -1.205594 -2.091212 0.019906 3 1 0 -0.687315 -1.093971 1.364406 4 6 0 -1.520260 0.000690 -0.278245 5 1 0 -1.924878 -0.147035 -1.265026 6 6 0 -1.688603 1.155411 0.330031 7 1 0 -1.286603 1.343172 1.307794 8 1 0 -2.229295 1.963243 -0.125782 9 6 0 1.689081 1.154715 -0.330011 10 1 0 2.230110 1.962313 0.125817 11 1 0 1.287154 1.342662 -1.307767 12 6 0 1.520262 0.000052 0.278244 13 1 0 1.924823 -0.147861 1.265021 14 6 0 0.727015 -1.153289 -0.282589 15 1 0 0.686861 -1.094235 -1.364425 16 1 0 1.204724 -2.091714 -0.019942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752365 0.000000 4 C 1.507968 2.136344 2.142518 0.000000 5 H 2.200165 2.438902 3.056496 1.076697 0.000000 6 C 2.500939 3.296974 2.670623 1.315948 2.072776 7 H 2.755815 3.668817 2.510382 2.091022 3.040973 8 H 3.483255 4.184231 3.734290 2.092269 2.417399 9 C 3.397144 4.363213 3.684412 3.410912 3.953417 10 H 4.298500 5.314729 4.402993 4.251648 4.862892 11 H 3.579980 4.446122 4.120221 3.277557 3.540929 12 C 2.526248 3.445347 2.692588 3.091029 3.777871 13 H 3.001713 3.889273 2.779977 3.777875 4.606662 14 C 1.560448 2.169374 2.171737 2.526249 3.001710 15 H 2.171737 2.547886 3.055304 2.692588 2.779972 16 H 2.169374 2.410648 2.547886 3.445347 3.889270 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824362 0.000000 9 C 3.441570 3.401855 4.006133 0.000000 10 H 4.006134 3.761340 4.466497 1.073642 0.000000 11 H 3.401850 3.669522 3.761333 1.073721 1.824362 12 C 3.410917 3.277566 4.251651 1.315948 2.092269 13 H 3.953425 3.540942 4.862900 2.072776 2.417399 14 C 3.397147 3.579985 4.298503 2.500939 3.483255 15 H 3.684416 4.120227 4.402996 2.670624 3.734291 16 H 4.363215 4.446127 5.314732 3.296975 4.184233 11 12 13 14 15 11 H 0.000000 12 C 2.091022 0.000000 13 H 3.040973 1.076697 0.000000 14 C 2.755815 1.507968 2.200165 0.000000 15 H 2.510384 2.142518 3.056495 1.084191 0.000000 16 H 3.668819 2.136344 2.438901 1.085280 1.752365 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): 4.9060722 2.8365399 2.0347699 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 222.9875338858 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689508069 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= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000165120 0.000470399 0.000442344 2 1 0.000040358 0.000057004 0.000117795 3 1 0.000056969 0.000098999 -0.000016159 4 6 -0.000491695 0.000044793 0.000175115 5 1 0.000043824 -0.000016747 0.000027144 6 6 -0.002123443 -0.000513579 0.000058339 7 1 -0.000278145 -0.000027191 -0.000017079 8 1 -0.000209112 -0.000113126 -0.000007134 9 6 0.002123256 -0.000514467 -0.000058354 10 1 0.000209067 -0.000113212 0.000007133 11 1 0.000278144 -0.000027310 0.000017082 12 6 0.000491691 0.000044620 -0.000175102 13 1 -0.000043840 -0.000016724 -0.000027146 14 6 -0.000164932 0.000470491 -0.000442343 15 1 -0.000056928 0.000099025 0.000016162 16 1 -0.000040335 0.000057025 -0.000117797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123443 RMS 0.000485835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025038761 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48479 # 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 -0.725314 -1.146829 0.287509 2 1 0 -1.202803 -2.088233 0.035034 3 1 0 -0.678630 -1.079540 1.368617 4 6 0 -1.525828 -0.000461 -0.277128 5 1 0 -1.919625 -0.151400 -1.267863 6 6 0 -1.715694 1.150423 0.331965 7 1 0 -1.325559 1.341575 1.313983 8 1 0 -2.263223 1.951618 -0.127324 9 6 0 1.716170 1.149716 -0.331944 10 1 0 2.264033 1.950675 0.127358 11 1 0 1.326110 1.341048 -1.313957 12 6 0 1.525829 -0.001101 0.277127 13 1 0 1.919568 -0.152223 1.267857 14 6 0 0.724837 -1.147127 -0.287529 15 1 0 0.678182 -1.079800 -1.368636 16 1 0 1.201934 -2.088733 -0.035070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084206 1.752331 0.000000 4 C 1.507912 2.135552 2.142577 0.000000 5 H 2.199191 2.441863 3.058192 1.076761 0.000000 6 C 2.502039 3.292433 2.668874 1.315894 2.072626 7 H 2.757916 3.662562 2.506652 2.091125 3.041023 8 H 3.483910 4.179862 3.733189 2.092082 2.416935 9 C 3.408619 4.374858 3.687351 3.440416 3.973393 10 H 4.307711 5.323556 4.402521 4.281774 4.885525 11 H 3.600357 4.469357 4.132123 3.317863 3.572720 12 C 2.525954 3.443858 2.685893 3.101582 3.778987 13 H 2.990940 3.875201 2.760562 3.778990 4.601008 14 C 1.560002 2.169222 2.171890 2.525954 2.990938 15 H 2.171890 2.554472 3.055076 2.685893 2.760558 16 H 2.169222 2.405759 2.554472 3.443858 3.875200 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824481 0.000000 9 C 3.495492 3.463813 4.064541 0.000000 10 H 4.064541 3.829393 4.534414 1.073615 0.000000 11 H 3.463809 3.733286 3.829388 1.073827 1.824481 12 C 3.440420 3.317870 4.281777 1.315894 2.092082 13 H 3.973400 3.572731 4.885532 2.072626 2.416935 14 C 3.408622 3.600361 4.307713 2.502039 3.483910 15 H 3.687354 4.132128 4.402524 2.668874 3.733189 16 H 4.374860 4.469360 5.323558 3.292434 4.179863 11 12 13 14 15 11 H 0.000000 12 C 2.091125 0.000000 13 H 3.041023 1.076761 0.000000 14 C 2.757916 1.507912 2.199191 0.000000 15 H 2.506653 2.142577 3.058192 1.084206 0.000000 16 H 3.662564 2.135552 2.441861 1.085348 1.752330 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): 4.9392915 2.7874881 2.0167194 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 222.6377174622 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000008 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825865 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000119229 0.000394593 0.000322224 2 1 0.000033065 0.000049510 0.000086638 3 1 0.000039918 0.000076710 -0.000016614 4 6 -0.000399262 0.000110827 0.000148152 5 1 0.000045215 0.000002706 0.000030271 6 6 -0.001770831 -0.000496885 0.000091331 7 1 -0.000241417 -0.000040117 -0.000020753 8 1 -0.000171630 -0.000096880 -0.000000053 9 6 0.001770645 -0.000497627 -0.000091343 10 1 0.000171591 -0.000096951 0.000000052 11 1 0.000241409 -0.000040221 0.000020756 12 6 0.000399291 0.000110689 -0.000148142 13 1 -0.000045221 0.000002729 -0.000030274 14 6 -0.000119071 0.000394660 -0.000322222 15 1 -0.000039886 0.000076728 0.000016616 16 1 -0.000033044 0.000049528 -0.000086639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770831 RMS 0.000407198 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 = 0.029791419 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79907 # 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 -0.723443 -1.140716 0.291629 2 1 0 -1.200141 -2.084900 0.047904 3 1 0 -0.671432 -1.066272 1.372040 4 6 0 -1.530984 -0.000980 -0.276274 5 1 0 -1.912917 -0.153590 -1.271457 6 6 0 -1.742909 1.144907 0.334859 7 1 0 -1.365736 1.337867 1.321687 8 1 0 -2.296666 1.940063 -0.127382 9 6 0 1.743383 1.144188 -0.334838 10 1 0 2.297471 1.939106 0.127416 11 1 0 1.366287 1.337324 -1.321662 12 6 0 1.530985 -0.001622 0.276273 13 1 0 1.912858 -0.154410 1.271452 14 6 0 0.722969 -1.141012 -0.291649 15 1 0 0.670989 -1.066528 -1.372059 16 1 0 1.199274 -2.085399 -0.047940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084221 1.752277 0.000000 4 C 1.507858 2.134777 2.142572 0.000000 5 H 2.198296 2.445143 3.059796 1.076825 0.000000 6 C 2.503049 3.287643 2.667043 1.315846 2.072498 7 H 2.759880 3.655856 2.502893 2.091243 3.041093 8 H 3.484509 4.175335 3.731984 2.091910 2.416517 9 C 3.420303 4.386096 3.692004 3.469339 3.991242 10 H 4.317197 5.332189 4.404063 4.310913 4.905466 11 H 3.620822 4.491534 4.145551 3.358283 3.602572 12 C 2.525908 3.442564 2.680452 3.111424 3.778760 13 H 2.980425 3.861946 2.742292 3.778762 4.593794 14 C 1.559589 2.169002 2.172050 2.525908 2.980423 15 H 2.172050 2.560176 3.054860 2.680452 2.742289 16 H 2.169003 2.401328 2.560177 3.442564 3.861945 6 7 8 9 10 6 C 0.000000 7 H 1.073929 0.000000 8 H 1.073587 1.824575 0.000000 9 C 3.550031 3.528201 4.122918 0.000000 10 H 4.122918 3.899597 4.601198 1.073587 0.000000 11 H 3.528198 3.801479 3.899593 1.073929 1.824575 12 C 3.469343 3.358290 4.310915 1.315846 2.091910 13 H 3.991248 3.602581 4.905472 2.072498 2.416517 14 C 3.420306 3.620826 4.317199 2.503049 3.484509 15 H 3.692007 4.145555 4.404065 2.667043 3.731984 16 H 4.386098 4.491537 5.332191 3.287644 4.175336 11 12 13 14 15 11 H 0.000000 12 C 2.091243 0.000000 13 H 3.041093 1.076825 0.000000 14 C 2.759879 1.507858 2.198296 0.000000 15 H 2.502895 2.142572 3.059795 1.084221 0.000000 16 H 3.655857 2.134777 2.445142 1.085416 1.752277 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): 4.9740216 2.7393466 1.9989198 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 222.2945153492 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089951 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079291 0.000324410 0.000216759 2 1 0.000024726 0.000040225 0.000058680 3 1 0.000025574 0.000056536 -0.000013992 4 6 -0.000315814 0.000176041 0.000123887 5 1 0.000047908 0.000021912 0.000036370 6 6 -0.001456299 -0.000485020 0.000120562 7 1 -0.000209924 -0.000053385 -0.000027732 8 1 -0.000139569 -0.000080334 0.000005341 9 6 0.001456113 -0.000485632 -0.000120572 10 1 0.000139537 -0.000080391 -0.000005342 11 1 0.000209909 -0.000053476 0.000027736 12 6 0.000315874 0.000175935 -0.000123878 13 1 -0.000047905 0.000021937 -0.000036374 14 6 -0.000079161 0.000324457 -0.000216758 15 1 -0.000025551 0.000056548 0.000013994 16 1 -0.000024709 0.000040238 -0.000058680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456299 RMS 0.000339281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037065340 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11330 # 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 -0.721965 -1.134769 0.294735 2 1 0 -1.197779 -2.081232 0.057904 3 1 0 -0.666071 -1.054618 1.374563 4 6 0 -1.535501 -0.000677 -0.275769 5 1 0 -1.904196 -0.152957 -1.276056 6 6 0 -1.770130 1.138805 0.338947 7 1 0 -1.407322 1.331516 1.331307 8 1 0 -2.329279 1.928783 -0.125609 9 6 0 1.770602 1.138075 -0.338927 10 1 0 2.330080 1.927812 0.125643 11 1 0 1.407871 1.330955 -1.331282 12 6 0 1.535502 -0.001321 0.275769 13 1 0 1.904136 -0.153773 1.276052 14 6 0 0.721494 -1.135064 -0.294755 15 1 0 0.665633 -1.054872 -1.374582 16 1 0 1.196913 -2.081730 -0.057940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752211 0.000000 4 C 1.507806 2.134035 2.142498 0.000000 5 H 2.197501 2.448820 3.061328 1.076893 0.000000 6 C 2.503945 3.282561 2.665061 1.315806 2.072404 7 H 2.761658 3.648604 2.498991 2.091378 3.041198 8 H 3.485039 4.170634 3.730611 2.091757 2.416168 9 C 3.432234 4.396896 3.698827 3.497293 4.006134 10 H 4.327005 5.340675 4.408130 4.338539 4.921732 11 H 3.641418 4.512457 4.160985 3.398646 3.629716 12 C 2.526107 3.441558 2.676510 3.120137 3.776596 13 H 2.970141 3.849787 2.725287 3.776598 4.584392 14 C 1.559189 2.168688 2.172195 2.526107 2.970140 15 H 2.172195 2.564710 3.054707 2.676510 2.725285 16 H 2.168688 2.397493 2.564710 3.441558 3.849786 6 7 8 9 10 6 C 0.000000 7 H 1.074032 0.000000 8 H 1.073557 1.824646 0.000000 9 C 3.605037 3.595316 4.180878 0.000000 10 H 4.180879 3.972073 4.666128 1.073557 0.000000 11 H 3.595313 3.874879 3.972070 1.074032 1.824646 12 C 3.497296 3.398651 4.338541 1.315806 2.091757 13 H 4.006139 3.629723 4.921737 2.072404 2.416168 14 C 3.432236 3.641421 4.327006 2.503945 3.485038 15 H 3.698829 4.160988 4.408132 2.665061 3.730611 16 H 4.396898 4.512460 5.340676 3.282562 4.170635 11 12 13 14 15 11 H 0.000000 12 C 2.091378 0.000000 13 H 3.041198 1.076893 0.000000 14 C 2.761658 1.507806 2.197501 0.000000 15 H 2.498992 2.142498 3.061328 1.084240 0.000000 16 H 3.648605 2.134035 2.448819 1.085487 1.752211 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): 5.0099986 2.6924468 1.9815388 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 221.9605937576 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690308236 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-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 0.000046692 0.000260756 0.000128852 2 1 0.000016145 0.000030022 0.000034806 3 1 0.000014216 0.000038943 -0.000009498 4 6 -0.000243446 0.000240027 0.000104146 5 1 0.000052468 0.000041100 0.000048415 6 6 -0.001179959 -0.000479400 0.000143377 7 1 -0.000184493 -0.000067451 -0.000041225 8 1 -0.000112967 -0.000063680 0.000008858 9 6 0.001179770 -0.000479898 -0.000143386 10 1 0.000112941 -0.000063727 -0.000008859 11 1 0.000184471 -0.000067532 0.000041230 12 6 0.000243536 0.000239948 -0.000104139 13 1 -0.000052457 0.000041127 -0.000048419 14 6 -0.000046587 0.000260784 -0.000128851 15 1 -0.000014200 0.000038949 0.000009500 16 1 -0.000016133 0.000030031 -0.000034807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179959 RMS 0.000283237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049514556 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42746 # 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 -0.720956 -1.129138 0.296656 2 1 0 -1.195908 -2.077268 0.064446 3 1 0 -0.662855 -1.045071 1.376096 4 6 0 -1.539108 0.000636 -0.275681 5 1 0 -1.892874 -0.148847 -1.281844 6 6 0 -1.797122 1.132089 0.344408 7 1 0 -1.450368 1.322018 1.343140 8 1 0 -2.360559 1.918035 -0.121733 9 6 0 1.797591 1.131348 -0.344387 10 1 0 2.361355 1.917051 0.121767 11 1 0 1.450915 1.321440 -1.343116 12 6 0 1.539109 -0.000009 0.275681 13 1 0 1.892815 -0.149658 1.281840 14 6 0 0.720486 -1.129433 -0.296676 15 1 0 0.662420 -1.045323 -1.376115 16 1 0 1.195044 -2.077765 -0.064483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752142 0.000000 4 C 1.507758 2.133344 2.142357 0.000000 5 H 2.196822 2.452971 3.062811 1.076968 0.000000 6 C 2.504708 3.277164 2.662887 1.315776 2.072356 7 H 2.763212 3.640736 2.494870 2.091532 3.041348 8 H 3.485486 4.165756 3.729034 2.091626 2.415903 9 C 3.444388 4.407198 3.708188 3.523747 4.017120 10 H 4.337107 5.349018 4.415128 4.363970 4.933206 11 H 3.662131 4.531900 4.178816 3.438630 3.653275 12 C 2.526512 3.440922 2.674269 3.127207 3.771809 13 H 2.960028 3.839002 2.709630 3.771811 4.572080 14 C 1.558781 2.168264 2.172307 2.526512 2.960027 15 H 2.172307 2.567783 3.054672 2.674269 2.709628 16 H 2.168264 2.394425 2.567783 3.440922 3.839001 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824702 0.000000 9 C 3.660109 3.665153 4.237766 0.000000 10 H 4.237767 4.046610 4.728188 1.073527 0.000000 11 H 3.665151 3.953911 4.046607 1.074140 1.824702 12 C 3.523749 3.438634 4.363971 1.315776 2.091626 13 H 4.017124 3.653281 4.933210 2.072356 2.415903 14 C 3.444389 3.662133 4.337108 2.504708 3.485486 15 H 3.708189 4.178819 4.415129 2.662887 3.729034 16 H 4.407199 4.531901 5.349019 3.277165 4.165756 11 12 13 14 15 11 H 0.000000 12 C 2.091532 0.000000 13 H 3.041348 1.076968 0.000000 14 C 2.763212 1.507758 2.196822 0.000000 15 H 2.494870 2.142357 3.062811 1.084267 0.000000 16 H 3.640736 2.133344 2.452971 1.085565 1.752142 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): 5.0467780 2.6473248 1.9648272 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 221.6405289202 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690489060 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= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 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 0.000021855 0.000204503 0.000059610 2 1 0.000008490 0.000020359 0.000015646 3 1 0.000005668 0.000024309 -0.000005070 4 6 -0.000185607 0.000301072 0.000089683 5 1 0.000059016 0.000060141 0.000069488 6 6 -0.000942914 -0.000480084 0.000158581 7 1 -0.000165600 -0.000082432 -0.000064425 8 1 -0.000091666 -0.000047611 0.000011073 9 6 0.000942722 -0.000480482 -0.000158590 10 1 0.000091647 -0.000047649 -0.000011074 11 1 0.000165571 -0.000082505 0.000064431 12 6 0.000185727 0.000301015 -0.000089676 13 1 -0.000058996 0.000060170 -0.000069493 14 6 -0.000021773 0.000204519 -0.000059609 15 1 -0.000005659 0.000024312 0.000005070 16 1 -0.000008482 0.000020364 -0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942914 RMS 0.000240329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070910462 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74152 # 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 -0.720459 -1.123979 0.297287 2 1 0 -1.194689 -2.073070 0.067124 3 1 0 -0.661959 -1.038050 1.376597 4 6 0 -1.541567 0.003095 -0.276022 5 1 0 -1.878553 -0.140789 -1.288826 6 6 0 -1.823551 1.124782 0.351283 7 1 0 -1.494673 1.309062 1.357218 8 1 0 -2.389951 1.908082 -0.115656 9 6 0 1.824018 1.124030 -0.351263 10 1 0 2.390744 1.907086 0.115690 11 1 0 1.495214 1.308465 -1.357194 12 6 0 1.541569 0.002449 0.276022 13 1 0 1.878497 -0.141594 1.288823 14 6 0 0.719992 -1.124274 -0.297307 15 1 0 0.661528 -1.038301 -1.376615 16 1 0 1.193827 -2.073566 -0.067160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752081 0.000000 4 C 1.507713 2.132730 2.142158 0.000000 5 H 2.196270 2.457637 3.064255 1.077049 0.000000 6 C 2.505326 3.271464 2.660528 1.315754 2.072354 7 H 2.764516 3.632238 2.490526 2.091703 3.041542 8 H 3.485846 4.160725 3.727260 2.091518 2.415725 9 C 3.456664 4.416910 3.720238 3.548143 4.023410 10 H 4.347404 5.357176 4.425235 4.386534 4.938963 11 H 3.682839 4.549620 4.199183 3.477781 3.672509 12 C 2.527066 3.440716 2.673843 3.132168 3.763841 13 H 2.950050 3.829833 2.695413 3.763842 4.556281 14 C 1.558346 2.167724 2.172367 2.527066 2.950049 15 H 2.172367 2.569177 3.054799 2.673843 2.695412 16 H 2.167724 2.392288 2.569177 3.440716 3.829832 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.714610 3.737225 4.292759 0.000000 10 H 4.292760 4.122558 4.786289 1.073499 0.000000 11 H 3.737223 4.038249 4.122556 1.074256 1.824748 12 C 3.548144 3.477784 4.386536 1.315754 2.091518 13 H 4.023413 3.672513 4.938966 2.072354 2.415725 14 C 3.456665 3.682841 4.347404 2.505326 3.485846 15 H 3.720239 4.199185 4.425236 2.660528 3.727260 16 H 4.416910 4.549621 5.357176 3.271464 4.160725 11 12 13 14 15 11 H 0.000000 12 C 2.091703 0.000000 13 H 3.041542 1.077049 0.000000 14 C 2.764516 1.507713 2.196270 0.000000 15 H 2.490527 2.142158 3.064255 1.084304 0.000000 16 H 3.632238 2.132730 2.457637 1.085653 1.752081 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): 5.0838033 2.6046125 1.9490607 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 221.3397910722 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000149 0.000000 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640765 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= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-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 0.000004164 0.000156226 0.000008721 2 1 0.000003134 0.000013213 0.000001588 3 1 -0.000000607 0.000012904 -0.000003078 4 6 -0.000144561 0.000355232 0.000080038 5 1 0.000067066 0.000078113 0.000100749 6 6 -0.000746357 -0.000484565 0.000166529 7 1 -0.000152881 -0.000097554 -0.000098322 8 1 -0.000074934 -0.000033359 0.000013102 9 6 0.000746160 -0.000484881 -0.000166537 10 1 0.000074921 -0.000033390 -0.000013103 11 1 0.000152845 -0.000097623 0.000098327 12 6 0.000144706 0.000355188 -0.000080031 13 1 -0.000067038 0.000078146 -0.000100754 14 6 -0.000004101 0.000156231 -0.000008719 15 1 0.000000612 0.000012904 0.000003078 16 1 -0.000003129 0.000013215 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746357 RMS 0.000210966 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 = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103986480 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05555 # 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 -0.720465 -1.119396 0.296653 2 1 0 -1.194195 -2.068708 0.065907 3 1 0 -0.663327 -1.033729 1.376108 4 6 0 -1.542763 0.006723 -0.276729 5 1 0 -1.861207 -0.128706 -1.296762 6 6 0 -1.849092 1.116964 0.359425 7 1 0 -1.539800 1.292675 1.373201 8 1 0 -2.417051 1.899095 -0.107523 9 6 0 1.849556 1.116202 -0.359405 10 1 0 2.417840 1.898088 0.107556 11 1 0 1.540335 1.292059 -1.373178 12 6 0 1.542767 0.006077 0.276729 13 1 0 1.861155 -0.129503 1.296759 14 6 0 0.720000 -1.119690 -0.296673 15 1 0 0.662898 -1.033981 -1.376126 16 1 0 1.193335 -2.069204 -0.065943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085753 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132209 2.141919 0.000000 5 H 2.195845 2.462800 3.065651 1.077133 0.000000 6 C 2.505802 3.265509 2.658037 1.315737 2.072389 7 H 2.765565 3.623170 2.486034 2.091877 3.041764 8 H 3.486122 4.155589 3.725340 2.091430 2.415622 9 C 3.468907 4.425942 3.734807 3.570099 4.024698 10 H 4.357743 5.365072 4.438284 4.405827 4.938648 11 H 3.703332 4.565455 4.221847 3.515649 3.687127 12 C 2.527707 3.440950 2.675197 3.134775 3.752477 13 H 2.940214 3.822392 2.682710 3.752477 4.536776 14 C 1.557875 2.167081 2.172367 2.527707 2.940214 15 H 2.172367 2.568835 3.055104 2.675197 2.682709 16 H 2.167081 2.391167 2.568835 3.440950 3.822391 6 7 8 9 10 6 C 0.000000 7 H 1.074374 0.000000 8 H 1.073474 1.824790 0.000000 9 C 3.767853 3.810616 4.345147 0.000000 10 H 4.345147 4.198963 4.839672 1.073474 0.000000 11 H 3.810615 4.126721 4.198962 1.074374 1.824790 12 C 3.570100 3.515651 4.405828 1.315737 2.091430 13 H 4.024700 3.687130 4.938650 2.072389 2.415622 14 C 3.468907 3.703333 4.357743 2.505802 3.486122 15 H 3.734808 4.221848 4.438284 2.658037 3.725340 16 H 4.425942 4.565456 5.365073 3.265510 4.155589 11 12 13 14 15 11 H 0.000000 12 C 2.091877 0.000000 13 H 3.041764 1.077133 0.000000 14 C 2.765565 1.507676 2.195845 0.000000 15 H 2.486034 2.141919 3.065651 1.084354 0.000000 16 H 3.623170 2.132209 2.462799 1.085753 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206079 2.5648074 1.9344368 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 221.0628594419 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770942 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= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 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 -0.000007789 0.000116169 -0.000025569 2 1 0.000000956 0.000010139 -0.000007453 3 1 -0.000005269 0.000004733 -0.000005123 4 6 -0.000119423 0.000397553 0.000074046 5 1 0.000075250 0.000093302 0.000139445 6 6 -0.000590090 -0.000488469 0.000168563 7 1 -0.000144704 -0.000111007 -0.000139735 8 1 -0.000061654 -0.000022248 0.000015927 9 6 0.000589889 -0.000488719 -0.000168572 10 1 0.000061645 -0.000022273 -0.000015927 11 1 0.000144661 -0.000111073 0.000139740 12 6 0.000119587 0.000397517 -0.000074039 13 1 -0.000075214 0.000093338 -0.000139450 14 6 0.000007836 0.000116168 0.000025571 15 1 0.000005271 0.000004731 0.000005123 16 1 -0.000000952 0.000010139 0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590090 RMS 0.000193501 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147179369 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36961 # 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 -0.720903 -1.115394 0.294919 2 1 0 -1.194377 -2.064233 0.061207 3 1 0 -0.666651 -1.031945 1.374757 4 6 0 -1.542757 0.011414 -0.277671 5 1 0 -1.841189 -0.112956 -1.305218 6 6 0 -1.873566 1.108736 0.368529 7 1 0 -1.585266 1.273224 1.390461 8 1 0 -2.441782 1.891081 -0.097699 9 6 0 1.874026 1.107964 -0.368509 10 1 0 2.442567 1.890064 0.097732 11 1 0 1.585794 1.272590 -1.390438 12 6 0 1.542762 0.010767 0.277671 13 1 0 1.841143 -0.113745 1.305216 14 6 0 0.720439 -1.115689 -0.294939 15 1 0 0.666222 -1.032198 -1.374775 16 1 0 1.193519 -2.064729 -0.061243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 H 1.084415 1.752007 0.000000 4 C 1.507648 2.131787 2.141653 0.000000 5 H 2.195533 2.468393 3.066977 1.077210 0.000000 6 C 2.506154 3.259368 2.655495 1.315723 2.072441 7 H 2.766376 3.613632 2.481514 2.092042 3.041986 8 H 3.486326 4.150395 3.723345 2.091360 2.415571 9 C 3.480964 4.434252 3.751430 3.589580 4.021305 10 H 4.367975 5.372631 4.453781 4.421885 4.932639 11 H 3.723406 4.579412 4.246257 3.551993 3.697461 12 C 2.528382 3.441572 2.678125 3.135098 3.737910 13 H 2.930542 3.816588 2.671508 3.737911 4.513749 14 C 1.557369 2.166356 2.172306 2.528382 2.930541 15 H 2.172306 2.566898 3.055564 2.678125 2.671508 16 H 2.166356 2.391033 2.566898 3.441572 3.816588 6 7 8 9 10 6 C 0.000000 7 H 1.074485 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.819381 3.884327 4.394634 0.000000 10 H 4.394634 4.274937 4.888257 1.073453 0.000000 11 H 3.884326 4.217704 4.274936 1.074485 1.824824 12 C 3.589581 3.551994 4.421886 1.315723 2.091360 13 H 4.021306 3.697463 4.932640 2.072441 2.415571 14 C 3.480965 3.723407 4.367975 2.506154 3.486326 15 H 3.751431 4.246257 4.453782 2.655495 3.723345 16 H 4.434252 4.579413 5.372632 3.259368 4.150396 11 12 13 14 15 11 H 0.000000 12 C 2.092042 0.000000 13 H 3.041986 1.077210 0.000000 14 C 2.766376 1.507648 2.195533 0.000000 15 H 2.481514 2.141653 3.066977 1.084415 0.000000 16 H 3.613632 2.131787 2.468393 1.085862 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570456 2.5280462 1.9209847 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 220.8113773329 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885703 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= 4.31D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-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 -0.000015598 0.000084371 -0.000046384 2 1 0.000001656 0.000011081 -0.000012264 3 1 -0.000008771 -0.000000584 -0.000010778 4 6 -0.000106529 0.000425241 0.000070753 5 1 0.000081693 0.000104090 0.000179632 6 6 -0.000470966 -0.000488361 0.000166041 7 1 -0.000138594 -0.000120844 -0.000182279 8 1 -0.000050922 -0.000014852 0.000019664 9 6 0.000470764 -0.000488560 -0.000166049 10 1 0.000050916 -0.000014872 -0.000019664 11 1 0.000138547 -0.000120907 0.000182283 12 6 0.000106706 0.000425207 -0.000070746 13 1 -0.000081652 0.000104130 -0.000179636 14 6 0.000015632 0.000084366 0.000046385 15 1 0.000008771 -0.000000587 0.000010778 16 1 -0.000001652 0.000011081 0.000012264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488560 RMS 0.000184285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194318897 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68375 # 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 -0.721667 -1.111893 0.292334 2 1 0 -1.195102 -2.059662 0.053723 3 1 0 -0.671476 -1.032279 1.372722 4 6 0 -1.541738 0.016983 -0.278689 5 1 0 -1.819058 -0.094167 -1.313706 6 6 0 -1.896996 1.100185 0.378242 7 1 0 -1.630725 1.251255 1.408293 8 1 0 -2.464400 1.883895 -0.086641 9 6 0 1.897453 1.099404 -0.378222 10 1 0 2.465183 1.882869 0.086674 11 1 0 1.631245 1.250602 -1.408271 12 6 0 1.541745 0.016337 0.278689 13 1 0 1.819019 -0.094947 1.313704 14 6 0 0.721204 -1.112188 -0.292354 15 1 0 0.671047 -1.032534 -1.372740 16 1 0 1.194245 -2.060158 -0.053759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084480 1.751987 0.000000 4 C 1.507629 2.131458 2.141370 0.000000 5 H 2.195313 2.474339 3.068207 1.077275 0.000000 6 C 2.506406 3.253092 2.652978 1.315710 2.072496 7 H 2.766988 3.603720 2.477085 2.092188 3.042188 8 H 3.486473 4.145174 3.721342 2.091303 2.415551 9 C 3.492745 4.441865 3.769519 3.606879 4.014000 10 H 4.378003 5.379807 4.471089 4.435137 4.921835 11 H 3.742944 4.591678 4.271766 3.586864 3.704313 12 C 2.529056 3.442487 2.682322 3.133455 3.720609 13 H 2.921037 3.812162 2.661699 3.720609 4.487637 14 C 1.556835 2.165573 2.172193 2.529056 2.921037 15 H 2.172193 2.563650 3.056130 2.682322 2.661698 16 H 2.165573 2.391763 2.563650 3.442487 3.812162 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.869119 3.957618 4.441420 0.000000 10 H 4.441420 4.349952 4.932629 1.073436 0.000000 11 H 3.957618 4.309696 4.349951 1.074583 1.824849 12 C 3.606880 3.586865 4.435137 1.315710 2.091303 13 H 4.014001 3.704314 4.921835 2.072496 2.415551 14 C 3.492745 3.742945 4.378003 2.506406 3.486473 15 H 3.769519 4.271767 4.471089 2.652978 3.721342 16 H 4.441866 4.591679 5.379807 3.253092 4.145174 11 12 13 14 15 11 H 0.000000 12 C 2.092188 0.000000 13 H 3.042188 1.077275 0.000000 14 C 2.766988 1.507629 2.195313 0.000000 15 H 2.477085 2.141370 3.068207 1.084480 0.000000 16 H 3.603720 2.131458 2.474339 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933496 2.4940782 1.9085647 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 220.5837949299 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989394 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= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000020510 0.000060433 -0.000057494 2 1 0.000004008 0.000014494 -0.000014100 3 1 -0.000011291 -0.000003705 -0.000018041 4 6 -0.000101623 0.000439528 0.000069748 5 1 0.000085034 0.000109977 0.000215817 6 6 -0.000382642 -0.000483747 0.000159893 7 1 -0.000132439 -0.000126186 -0.000220252 8 1 -0.000042317 -0.000010673 0.000023656 9 6 0.000382441 -0.000483908 -0.000159901 10 1 0.000042313 -0.000010690 -0.000023656 11 1 0.000132389 -0.000126247 0.000220255 12 6 0.000101806 0.000439494 -0.000069741 13 1 -0.000084990 0.000110018 -0.000215820 14 6 0.000020535 0.000060424 0.000057495 15 1 0.000011289 -0.000003710 0.000018040 16 1 -0.000004002 0.000014496 0.000014100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483908 RMS 0.000179466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238814549 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99798 # 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 -0.722651 -1.108767 0.289151 2 1 0 -1.196211 -2.054985 0.044199 3 1 0 -0.677346 -1.034225 1.370182 4 6 0 -1.539941 0.023240 -0.279635 5 1 0 -1.795384 -0.073000 -1.321803 6 6 0 -1.919547 1.091366 0.388254 7 1 0 -1.676014 1.227297 1.426097 8 1 0 -2.485342 1.877317 -0.074766 9 6 0 1.920000 1.090574 -0.388234 10 1 0 2.486122 1.876283 0.074799 11 1 0 1.676524 1.226626 -1.426075 12 6 0 1.539951 0.022595 0.279635 13 1 0 1.795354 -0.073770 1.321801 14 6 0 0.722190 -1.109062 -0.289171 15 1 0 0.676916 -1.034482 -1.370200 16 1 0 1.195357 -2.055481 -0.044235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086089 0.000000 3 H 1.084545 1.751971 0.000000 4 C 1.507621 2.131205 2.141074 0.000000 5 H 2.195164 2.480571 3.069323 1.077324 0.000000 6 C 2.506584 3.246707 2.650544 1.315700 2.072548 7 H 2.767444 3.593498 2.472842 2.092317 3.042363 8 H 3.486577 4.139929 3.719382 2.091257 2.415549 9 C 3.504220 4.448855 3.788536 3.622457 4.003690 10 H 4.387789 5.386593 4.489611 4.446187 4.907290 11 H 3.761927 4.602530 4.297814 3.620512 3.708644 12 C 2.529711 3.443595 2.687484 3.130259 3.701108 13 H 2.911689 3.808798 2.653123 3.701109 4.458929 14 C 1.556284 2.164755 2.172039 2.529711 2.911689 15 H 2.172039 2.559406 3.056750 2.687484 2.653123 16 H 2.164755 2.393202 2.559406 3.443595 3.808798 6 7 8 9 10 6 C 0.000000 7 H 1.074665 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.917276 4.030113 4.486008 0.000000 10 H 4.486008 4.423863 4.973714 1.073421 0.000000 11 H 4.030112 4.401635 4.423863 1.074665 1.824864 12 C 3.622457 3.620513 4.446188 1.315700 2.091257 13 H 4.003691 3.708645 4.907291 2.072548 2.415549 14 C 3.504220 3.761928 4.387789 2.506584 3.486577 15 H 3.788537 4.297814 4.489611 2.650544 3.719382 16 H 4.448855 4.602530 5.386593 3.246707 4.139929 11 12 13 14 15 11 H 0.000000 12 C 2.092317 0.000000 13 H 3.042363 1.077324 0.000000 14 C 2.767444 1.507621 2.195164 0.000000 15 H 2.472842 2.141074 3.069323 1.084545 0.000000 16 H 3.593498 2.131205 2.480571 1.086089 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299949 2.4624332 1.8969471 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 220.3765802413 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084807 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= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-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 -0.000023369 0.000043259 -0.000062292 2 1 0.000006779 0.000018638 -0.000014160 3 1 -0.000012913 -0.000005324 -0.000024974 4 6 -0.000101508 0.000444127 0.000070807 5 1 0.000084969 0.000111584 0.000245489 6 6 -0.000317154 -0.000476109 0.000150787 7 1 -0.000125167 -0.000127393 -0.000251186 8 1 -0.000035614 -0.000008674 0.000027177 9 6 0.000316956 -0.000476241 -0.000150795 10 1 0.000035610 -0.000008689 -0.000027177 11 1 0.000125116 -0.000127450 0.000251187 12 6 0.000101693 0.000444090 -0.000070799 13 1 -0.000084924 0.000111624 -0.000245490 14 6 0.000023387 0.000043248 0.000062293 15 1 0.000012911 -0.000005329 0.000024973 16 1 -0.000006771 0.000018640 0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476241 RMS 0.000176457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277392462 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31226 # 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 -0.723768 -1.105891 0.285580 2 1 0 -1.197567 -2.050179 0.033263 3 1 0 -0.683887 -1.037334 1.367283 4 6 0 -1.537584 0.030023 -0.280398 5 1 0 -1.770640 -0.050006 -1.329198 6 6 0 -1.941424 1.082301 0.398335 7 1 0 -1.721092 1.201776 1.443433 8 1 0 -2.505058 1.871128 -0.062393 9 6 0 1.941874 1.081501 -0.398316 10 1 0 2.505836 1.870086 0.062426 11 1 0 1.721591 1.201086 -1.443411 12 6 0 1.537596 0.029379 0.280399 13 1 0 1.770620 -0.050765 1.329197 14 6 0 0.723308 -1.106187 -0.285600 15 1 0 0.683456 -1.037594 -1.367301 16 1 0 1.196715 -2.050676 -0.033299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084607 1.751951 0.000000 4 C 1.507623 2.131017 2.140771 0.000000 5 H 2.195073 2.487047 3.070319 1.077359 0.000000 6 C 2.506709 3.240221 2.648228 1.315696 2.072597 7 H 2.767780 3.582997 2.468847 2.092432 3.042515 8 H 3.486650 4.134650 3.717498 2.091220 2.415558 9 C 3.515401 4.455308 3.808073 3.636776 3.991192 10 H 4.397337 5.393006 4.508888 4.455626 4.889951 11 H 3.780389 4.612242 4.323986 3.653247 3.711328 12 C 2.530342 3.444816 2.693358 3.125896 3.679882 13 H 2.902481 3.806210 2.645632 3.679882 4.428046 14 C 1.555723 2.163922 2.171856 2.530342 2.902481 15 H 2.171856 2.554438 3.057381 2.693358 2.645632 16 H 2.163922 2.395208 2.554438 3.444816 3.806210 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.964172 4.101686 4.528969 0.000000 10 H 4.528969 4.496747 5.012448 1.073407 0.000000 11 H 4.101686 4.492877 4.496747 1.074732 1.824869 12 C 3.636776 3.653247 4.455626 1.315696 2.091220 13 H 3.991192 3.711329 4.889951 2.072597 2.415558 14 C 3.515401 3.780389 4.397337 2.506709 3.486650 15 H 3.808073 4.323986 4.508888 2.648228 3.717498 16 H 4.455308 4.612242 5.393007 3.240221 4.134650 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 H 3.042515 1.077359 0.000000 14 C 2.767780 1.507623 2.195073 0.000000 15 H 2.468847 2.140771 3.070319 1.084607 0.000000 16 H 3.582997 2.131017 2.487047 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675155 2.4326149 1.8858968 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 220.1857606856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173588 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= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-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 -0.000024759 0.000031273 -0.000063202 2 1 0.000009271 0.000022442 -0.000013263 3 1 -0.000013763 -0.000005982 -0.000030611 4 6 -0.000104304 0.000442653 0.000073576 5 1 0.000081942 0.000109949 0.000268736 6 6 -0.000266875 -0.000466946 0.000139266 7 1 -0.000116532 -0.000125381 -0.000275318 8 1 -0.000030496 -0.000007913 0.000029858 9 6 0.000266680 -0.000467056 -0.000139274 10 1 0.000030493 -0.000007925 -0.000029858 11 1 0.000116481 -0.000125436 0.000275319 12 6 0.000104488 0.000442613 -0.000073568 13 1 -0.000081897 0.000109988 -0.000268736 14 6 0.000024772 0.000031262 0.000063203 15 1 0.000013760 -0.000005988 0.000030610 16 1 -0.000009261 0.000022446 0.000013263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467056 RMS 0.000173975 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310139144 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62658 # 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 -0.724956 -1.103163 0.281775 2 1 0 -1.199068 -2.045221 0.021382 3 1 0 -0.690825 -1.041256 1.364134 4 6 0 -1.534836 0.037214 -0.280899 5 1 0 -1.745181 -0.025596 -1.335678 6 6 0 -1.962814 1.073002 0.408333 7 1 0 -1.765970 1.174995 1.460007 8 1 0 -2.523924 1.865150 -0.049739 9 6 0 1.963260 1.072193 -0.408314 10 1 0 2.524699 1.864100 0.049772 11 1 0 1.766458 1.174287 -1.459986 12 6 0 1.534852 0.036571 0.280900 13 1 0 1.745170 -0.026345 1.335678 14 6 0 0.724498 -1.103460 -0.281795 15 1 0 0.690392 -1.041519 -1.364152 16 1 0 1.198218 -2.045719 -0.021418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086306 0.000000 3 H 1.084665 1.751925 0.000000 4 C 1.507636 2.130880 2.140464 0.000000 5 H 2.195032 2.493740 3.071192 1.077381 0.000000 6 C 2.506792 3.233629 2.646054 1.315699 2.072645 7 H 2.768022 3.572228 2.465137 2.092540 3.042648 8 H 3.486699 4.129322 3.715708 2.091191 2.415574 9 C 3.526316 4.461304 3.827846 3.650218 3.977145 10 H 4.406669 5.399077 4.528601 4.463931 4.870554 11 H 3.798376 4.621042 4.350002 3.685339 3.713055 12 C 2.530954 3.446088 2.699767 3.120673 3.657295 13 H 2.893402 3.804179 2.639115 3.657295 4.395304 14 C 1.555162 2.163085 2.171655 2.530954 2.893402 15 H 2.171655 2.548956 3.057990 2.699767 2.639115 16 H 2.163085 2.397668 2.548956 3.446088 3.804179 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 4.010109 4.172331 4.570796 0.000000 10 H 4.570796 4.568749 5.049603 1.073393 0.000000 11 H 4.172331 4.583056 4.568749 1.074787 1.824867 12 C 3.650219 3.685339 4.463931 1.315699 2.091191 13 H 3.977145 3.713056 4.870554 2.072645 2.415574 14 C 3.526316 3.798376 4.406669 2.506792 3.486699 15 H 3.827846 4.350003 4.528601 2.646054 3.715708 16 H 4.461304 4.621042 5.399077 3.233629 4.129322 11 12 13 14 15 11 H 0.000000 12 C 2.092540 0.000000 13 H 3.042648 1.077381 0.000000 14 C 2.768022 1.507636 2.195032 0.000000 15 H 2.465137 2.140464 3.071192 1.084665 0.000000 16 H 3.572228 2.130880 2.493740 1.086306 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3063922 2.4042074 1.8752181 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 220.0078655810 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= 9.42D-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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000299 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256580 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= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-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 -0.000025090 0.000022884 -0.000061671 2 1 0.000011260 0.000025515 -0.000011846 3 1 -0.000013994 -0.000006032 -0.000034789 4 6 -0.000109055 0.000437418 0.000077561 5 1 0.000076605 0.000105975 0.000286761 6 6 -0.000225580 -0.000456896 0.000125703 7 1 -0.000106623 -0.000121012 -0.000294013 8 1 -0.000026549 -0.000007767 0.000031647 9 6 0.000225390 -0.000456989 -0.000125711 10 1 0.000026546 -0.000007777 -0.000031647 11 1 0.000106573 -0.000121062 0.000294013 12 6 0.000109237 0.000437376 -0.000077554 13 1 -0.000076561 0.000106012 -0.000286761 14 6 0.000025100 0.000022873 0.000061672 15 1 0.000013991 -0.000006038 0.000034789 16 1 -0.000011249 0.000025520 0.000011847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456989 RMS 0.000171459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338864646 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94091 # 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 -0.726174 -1.100507 0.277843 2 1 0 -1.200642 -2.040093 0.008886 3 1 0 -0.697970 -1.045742 1.360811 4 6 0 -1.531827 0.044729 -0.281084 5 1 0 -1.719265 -0.000061 -1.341102 6 6 0 -1.983860 1.063469 0.418147 7 1 0 -1.810664 1.147165 1.475628 8 1 0 -2.542223 1.859249 -0.036946 9 6 0 1.984302 1.062652 -0.418128 10 1 0 2.542996 1.858191 0.036979 11 1 0 1.811141 1.146438 -1.475607 12 6 0 1.531846 0.044087 0.281085 13 1 0 1.719265 -0.000799 1.341102 14 6 0 0.725717 -1.100803 -0.277863 15 1 0 0.697535 -1.046008 -1.360830 16 1 0 1.199794 -2.040591 -0.008922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086407 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130785 2.140155 0.000000 5 H 2.195039 2.500633 3.071942 1.077393 0.000000 6 C 2.506841 3.226921 2.644031 1.315709 2.072695 7 H 2.768182 3.561189 2.461729 2.092643 3.042770 8 H 3.486729 4.123931 3.714023 2.091169 2.415598 9 C 3.536992 4.466904 3.847665 3.663074 3.962025 10 H 4.415810 5.404834 4.548540 4.471465 4.849647 11 H 3.815929 4.629096 4.375678 3.716999 3.714339 12 C 2.531552 3.447374 2.706587 3.114824 3.633615 13 H 2.884449 3.802548 2.633499 3.633615 4.360929 14 C 1.554605 2.162255 2.171444 2.531552 2.884449 15 H 2.171444 2.543109 3.058556 2.706587 2.633499 16 H 2.162255 2.400502 2.543109 3.447374 3.802548 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 4.055325 4.242077 4.611865 0.000000 10 H 4.611865 4.640003 5.085757 1.073380 0.000000 11 H 4.242077 4.671965 4.640002 1.074834 1.824862 12 C 3.663074 3.716999 4.471465 1.315709 2.091169 13 H 3.962025 3.714339 4.849647 2.072695 2.415598 14 C 3.536992 3.815929 4.415810 2.506841 3.486729 15 H 3.847665 4.375678 4.548540 2.644031 3.714023 16 H 4.466904 4.629096 5.404834 3.226921 4.123931 11 12 13 14 15 11 H 0.000000 12 C 2.092643 0.000000 13 H 3.042770 1.077393 0.000000 14 C 2.768182 1.507661 2.195039 0.000000 15 H 2.461729 2.140155 3.071942 1.084718 0.000000 16 H 3.561189 2.130785 2.500633 1.086407 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470186 2.3768986 1.8647645 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 219.8401891884 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334042 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= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-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 -0.000024630 0.000016778 -0.000058428 2 1 0.000012763 0.000027816 -0.000010098 3 1 -0.000013741 -0.000005675 -0.000037697 4 6 -0.000115345 0.000429471 0.000082237 5 1 0.000069493 0.000100247 0.000300832 6 6 -0.000188596 -0.000445816 0.000110252 7 1 -0.000095548 -0.000114858 -0.000308675 8 1 -0.000023358 -0.000007886 0.000032624 9 6 0.000188410 -0.000445893 -0.000110260 10 1 0.000023355 -0.000007895 -0.000032624 11 1 0.000095501 -0.000114903 0.000308674 12 6 0.000115524 0.000429426 -0.000082229 13 1 -0.000069452 0.000100282 -0.000300831 14 6 0.000024637 0.000016766 0.000058429 15 1 0.000013739 -0.000005681 0.000037696 16 1 -0.000012752 0.000027821 0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445893 RMS 0.000168650 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 = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366104874 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25525 # 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 -0.727392 -1.097864 0.273860 2 1 0 -1.202240 -2.034778 -0.003990 3 1 0 -0.705191 -1.050608 1.357370 4 6 0 -1.528653 0.052507 -0.280919 5 1 0 -1.693087 0.026388 -1.345373 6 6 0 -2.004667 1.053704 0.427709 7 1 0 -1.855184 1.118435 1.490167 8 1 0 -2.560167 1.853328 -0.024108 9 6 0 2.005104 1.052878 -0.427691 10 1 0 2.560937 1.852263 0.024141 11 1 0 1.855649 1.117690 -1.490147 12 6 0 1.528675 0.051867 0.280920 13 1 0 1.693098 0.025660 1.345374 14 6 0 0.726936 -1.098161 -0.273880 15 1 0 0.704755 -1.050877 -1.357389 16 1 0 1.201394 -2.035278 0.003954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507698 2.130726 2.139846 0.000000 5 H 2.195091 2.507717 3.072569 1.077397 0.000000 6 C 2.506859 3.220089 2.642164 1.315727 2.072748 7 H 2.768266 3.549873 2.458631 2.092743 3.042882 8 H 3.486744 4.118463 3.712446 2.091155 2.415632 9 C 3.547451 4.472159 3.867402 3.675558 3.946194 10 H 4.424785 5.410303 4.568561 4.478497 4.827640 11 H 3.833081 4.636529 4.400883 3.748380 3.715566 12 C 2.532147 3.448645 2.713734 3.108524 3.609048 13 H 2.875625 3.801206 2.628743 3.609048 4.325086 14 C 1.554056 2.161437 2.171227 2.532147 2.875625 15 H 2.171227 2.537002 3.059062 2.713734 2.628742 16 H 2.161437 2.403647 2.537002 3.448645 3.801206 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073367 1.824855 0.000000 9 C 4.099997 4.310952 4.652451 0.000000 10 H 4.652451 4.710612 5.121332 1.073367 0.000000 11 H 4.310952 4.759471 4.710612 1.074873 1.824855 12 C 3.675558 3.748380 4.478497 1.315727 2.091155 13 H 3.946194 3.715566 4.827640 2.072748 2.415632 14 C 3.547451 3.833081 4.424785 2.506859 3.486744 15 H 3.867402 4.400884 4.568561 2.642164 3.712446 16 H 4.472159 4.636529 5.410303 3.220089 4.118463 11 12 13 14 15 11 H 0.000000 12 C 2.092743 0.000000 13 H 3.042882 1.077397 0.000000 14 C 2.768266 1.507698 2.195091 0.000000 15 H 2.458631 2.139846 3.072569 1.084767 0.000000 16 H 3.549873 2.130726 2.507717 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897136 2.3504608 1.8544284 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 219.6806689353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691405765 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= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-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 -0.000023529 0.000011991 -0.000053756 2 1 0.000013860 0.000029402 -0.000008072 3 1 -0.000013093 -0.000005015 -0.000039565 4 6 -0.000123048 0.000419040 0.000087119 5 1 0.000060947 0.000093072 0.000311843 6 6 -0.000152510 -0.000433129 0.000092869 7 1 -0.000083343 -0.000107217 -0.000320313 8 1 -0.000020577 -0.000008074 0.000032865 9 6 0.000152329 -0.000433191 -0.000092877 10 1 0.000020574 -0.000008082 -0.000032865 11 1 0.000083299 -0.000107257 0.000320312 12 6 0.000123222 0.000418991 -0.000087111 13 1 -0.000060908 0.000093103 -0.000311842 14 6 0.000023534 0.000011980 0.000053756 15 1 0.000013091 -0.000005021 0.000039564 16 1 -0.000013848 0.000029408 0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433191 RMS 0.000165393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394575004 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56958 # 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 -0.728591 -1.095190 0.269883 2 1 0 -1.203827 -2.029266 -0.017066 3 1 0 -0.712388 -1.055712 1.353855 4 6 0 -1.525393 0.060502 -0.280378 5 1 0 -1.666811 0.053582 -1.348426 6 6 0 -2.025316 1.043706 0.436974 7 1 0 -1.899530 1.088924 1.503537 8 1 0 -2.577921 1.847310 -0.011291 9 6 0 2.025750 1.042872 -0.436956 10 1 0 2.578688 1.846238 0.011324 11 1 0 1.899982 1.088161 -1.503518 12 6 0 1.525418 0.059863 0.280379 13 1 0 1.666833 0.052866 1.348427 14 6 0 0.728136 -1.095488 -0.269902 15 1 0 0.711950 -1.055984 -1.353873 16 1 0 1.202983 -2.029767 0.017030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130696 2.139539 0.000000 5 H 2.195190 2.514981 3.073073 1.077392 0.000000 6 C 2.506849 3.213123 2.640456 1.315754 2.072806 7 H 2.768276 3.538269 2.455845 2.092841 3.042989 8 H 3.486744 4.112907 3.710980 2.091149 2.415679 9 C 3.557714 4.477109 3.886960 3.687843 3.929946 10 H 4.433616 5.415511 4.588561 4.485246 4.804872 11 H 3.849853 4.643438 4.425522 3.779597 3.717044 12 C 2.532749 3.449886 2.721146 3.101919 3.583765 13 H 2.866941 3.800070 2.624818 3.583765 4.287913 14 C 1.553519 2.160636 2.171009 2.532749 2.866941 15 H 2.171009 2.530717 3.059498 2.721146 2.624818 16 H 2.160636 2.407052 2.530717 3.449886 3.800070 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 4.144260 4.378979 4.692770 0.000000 10 H 4.692770 4.780655 5.156659 1.073356 0.000000 11 H 4.378979 4.845479 4.780655 1.074906 1.824848 12 C 3.687843 3.779597 4.485246 1.315754 2.091149 13 H 3.929947 3.717045 4.804872 2.072806 2.415679 14 C 3.557714 3.849853 4.433616 2.506849 3.486744 15 H 3.886960 4.425523 4.588561 2.640456 3.710980 16 H 4.477109 4.643438 5.415511 3.213123 4.112907 11 12 13 14 15 11 H 0.000000 12 C 2.092841 0.000000 13 H 3.042989 1.077392 0.000000 14 C 2.768276 1.507748 2.195190 0.000000 15 H 2.455845 2.139539 3.073073 1.084811 0.000000 16 H 3.538269 2.130696 2.514981 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347512 2.3247186 1.8441269 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 219.5276359065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471159 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= 4.35D-02 4.93D-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= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-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 -0.000021854 0.000007855 -0.000047702 2 1 0.000014613 0.000030307 -0.000005773 3 1 -0.000012095 -0.000004103 -0.000040539 4 6 -0.000132174 0.000405926 0.000091789 5 1 0.000051147 0.000084584 0.000320227 6 6 -0.000114820 -0.000418096 0.000073386 7 1 -0.000069969 -0.000098207 -0.000329456 8 1 -0.000017946 -0.000008205 0.000032389 9 6 0.000114646 -0.000418142 -0.000073393 10 1 0.000017943 -0.000008212 -0.000032389 11 1 0.000069929 -0.000098242 0.000329454 12 6 0.000132343 0.000405873 -0.000091782 13 1 -0.000051112 0.000084611 -0.000320226 14 6 0.000021858 0.000007845 0.000047703 15 1 0.000012093 -0.000004108 0.000040538 16 1 -0.000014600 0.000030313 0.000005773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418142 RMS 0.000161589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427407018 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88391 # 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 -0.729754 -1.092444 0.265962 2 1 0 -1.205374 -2.023549 -0.030182 3 1 0 -0.719473 -1.060929 1.350306 4 6 0 -1.522123 0.068670 -0.279441 5 1 0 -1.640594 0.081371 -1.350213 6 6 0 -2.045881 1.033475 0.445903 7 1 0 -1.943691 1.058737 1.515671 8 1 0 -2.595633 1.841124 0.001445 9 6 0 2.046310 1.032632 -0.445884 10 1 0 2.596399 1.840045 -0.001412 11 1 0 1.944131 1.057956 -1.515652 12 6 0 1.522151 0.068032 0.279443 13 1 0 1.640628 0.080665 1.350214 14 6 0 0.729299 -1.092742 -0.265981 15 1 0 0.719032 -1.061204 -1.350325 16 1 0 1.204533 -2.024050 0.030146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084852 1.751710 0.000000 4 C 1.507812 2.130689 2.139233 0.000000 5 H 2.195334 2.522416 3.073454 1.077380 0.000000 6 C 2.506811 3.206010 2.638907 1.315787 2.072870 7 H 2.768212 3.526366 2.453373 2.092936 3.043090 8 H 3.486732 4.107252 3.709625 2.091152 2.415742 9 C 3.567801 4.481797 3.906258 3.700086 3.913562 10 H 4.442327 5.420485 4.608448 4.491914 4.781663 11 H 3.866268 4.649911 4.449514 3.810750 3.719051 12 C 2.533370 3.451083 2.728769 3.095150 3.557937 13 H 2.858408 3.799071 2.621701 3.557937 4.249556 14 C 1.552997 2.159853 2.170792 2.533370 2.858408 15 H 2.170792 2.524327 3.059854 2.728769 2.621701 16 H 2.159853 2.410662 2.524327 3.451083 3.799071 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 4.188234 4.446177 4.733012 0.000000 10 H 4.733012 4.850196 5.192033 1.073344 0.000000 11 H 4.446177 4.929917 4.850196 1.074935 1.824839 12 C 3.700086 3.810750 4.491914 1.315787 2.091152 13 H 3.913562 3.719052 4.781663 2.072870 2.415742 14 C 3.567801 3.866268 4.442327 2.506811 3.486732 15 H 3.906258 4.449514 4.608448 2.638907 3.709625 16 H 4.481797 4.649911 5.420485 3.206010 4.107252 11 12 13 14 15 11 H 0.000000 12 C 2.092936 0.000000 13 H 3.043090 1.077380 0.000000 14 C 2.768212 1.507812 2.195334 0.000000 15 H 2.453373 2.139233 3.073454 1.084852 0.000000 16 H 3.526366 2.130689 2.522416 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4823931 2.2995191 1.8337876 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 219.3795619743 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529309 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= 4.36D-02 4.92D-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 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-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 -0.000019636 0.000003905 -0.000040236 2 1 0.000015040 0.000030498 -0.000003206 3 1 -0.000010765 -0.000002975 -0.000040654 4 6 -0.000142744 0.000389776 0.000095888 5 1 0.000040191 0.000074840 0.000325977 6 6 -0.000073639 -0.000399958 0.000051598 7 1 -0.000055366 -0.000087858 -0.000336175 8 1 -0.000015274 -0.000008173 0.000031152 9 6 0.000073472 -0.000399988 -0.000051605 10 1 0.000015270 -0.000008179 -0.000031152 11 1 0.000055330 -0.000087888 0.000336174 12 6 0.000142906 0.000389718 -0.000095881 13 1 -0.000040160 0.000074863 -0.000325976 14 6 0.000019638 0.000003896 0.000040237 15 1 0.000010764 -0.000002981 0.000040653 16 1 -0.000015028 0.000030504 0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399988 RMS 0.000157196 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 = 0.468667674 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19825 # 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 -0.730862 -1.089581 0.262150 2 1 0 -1.206855 -2.017619 -0.043168 3 1 0 -0.726351 -1.066122 1.346774 4 6 0 -1.518923 0.076967 -0.278095 5 1 0 -1.614612 0.109594 -1.350701 6 6 0 -2.066435 1.023010 0.454459 7 1 0 -1.987653 1.027987 1.526515 8 1 0 -2.613464 1.834695 0.014038 9 6 0 2.066860 1.022159 -0.454441 10 1 0 2.614227 1.833609 -0.014006 11 1 0 1.988081 1.027188 -1.526497 12 6 0 1.518955 0.076330 0.278097 13 1 0 1.614657 0.108899 1.350703 14 6 0 0.730409 -1.089880 -0.262170 15 1 0 0.725907 -1.066400 -1.346793 16 1 0 1.206016 -2.018122 0.043133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751620 0.000000 4 C 1.507892 2.130697 2.138930 0.000000 5 H 2.195523 2.530009 3.073709 1.077360 0.000000 6 C 2.506746 3.198740 2.637522 1.315827 2.072939 7 H 2.768074 3.514153 2.451221 2.093028 3.043185 8 H 3.486709 4.101481 3.708385 2.091165 2.415821 9 C 3.577736 4.486268 3.925215 3.712455 3.897344 10 H 4.450946 5.425263 4.628133 4.498718 4.758367 11 H 3.882347 4.656042 4.472781 3.841940 3.721865 12 C 2.534024 3.452228 2.736543 3.088374 3.531760 13 H 2.850046 3.798143 2.619352 3.531760 4.210198 14 C 1.552490 2.159087 2.170579 2.534024 2.850046 15 H 2.170579 2.517902 3.060124 2.736543 2.619352 16 H 2.159087 2.414414 2.517902 3.452228 3.798143 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 4.232047 4.512571 4.773376 0.000000 10 H 4.773376 4.919302 5.227766 1.073334 0.000000 11 H 4.512571 5.012718 4.919302 1.074958 1.824830 12 C 3.712455 3.841940 4.498718 1.315827 2.091165 13 H 3.897344 3.721865 4.758367 2.072939 2.415821 14 C 3.577736 3.882347 4.450946 2.506746 3.486709 15 H 3.925215 4.472781 4.628133 2.637522 3.708385 16 H 4.486268 4.656042 5.425263 3.198740 4.101481 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 H 3.043185 1.077360 0.000000 14 C 2.768074 1.507892 2.195523 0.000000 15 H 2.451221 2.138930 3.073709 1.084887 0.000000 16 H 3.514153 2.130697 2.530009 1.086759 1.751620 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): 5.5329213 2.2747071 1.8233371 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 219.2348317257 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\wd812\Desktop\Chair&Boat\f)ii)IRC150.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579035 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= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016900 -0.000000218 -0.000031369 2 1 0.000015108 0.000029865 -0.000000416 3 1 -0.000009116 -0.000001683 -0.000039832 4 6 -0.000154660 0.000370239 0.000099112 5 1 0.000028165 0.000063909 0.000328669 6 6 -0.000027480 -0.000378010 0.000027345 7 1 -0.000039496 -0.000076196 -0.000340107 8 1 -0.000012409 -0.000007862 0.000029053 9 6 0.000027323 -0.000378021 -0.000027352 10 1 0.000012406 -0.000007867 -0.000029053 11 1 0.000039465 -0.000076218 0.000340106 12 6 0.000154813 0.000370176 -0.000099105 13 1 -0.000028139 0.000063926 -0.000328667 14 6 0.000016900 -0.000000226 0.000031369 15 1 0.000009115 -0.000001688 0.000039832 16 1 -0.000015095 0.000029871 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378021 RMS 0.000152244 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 = 0.524621036 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51258 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31438 3 -0.00464 0.62865 4 -0.00963 0.94291 5 -0.01549 1.25716 6 -0.02165 1.57138 7 -0.02766 1.88558 8 -0.03323 2.19973 9 -0.03821 2.51378 10 -0.04254 2.82772 11 -0.04629 3.14164 12 -0.04954 3.45569 13 -0.05240 3.76988 14 -0.05491 4.08415 15 -0.05712 4.39845 16 -0.05908 4.71276 17 -0.06079 5.02709 18 -0.06231 5.34141 19 -0.06364 5.65574 20 -0.06481 5.97006 21 -0.06584 6.28439 22 -0.06675 6.59872 23 -0.06754 6.91306 24 -0.06823 7.22741 25 -0.06884 7.54176 26 -0.06936 7.85612 27 -0.06981 8.17046 28 -0.07019 8.48479 29 -0.07050 8.79907 30 -0.07077 9.11330 31 -0.07099 9.42746 32 -0.07117 9.74152 33 -0.07132 10.05555 34 -0.07145 10.36961 35 -0.07156 10.68375 36 -0.07167 10.99798 37 -0.07176 11.31226 38 -0.07185 11.62658 39 -0.07194 11.94091 40 -0.07201 12.25525 41 -0.07208 12.56958 42 -0.07215 12.88391 43 -0.07221 13.19825 44 -0.07226 13.51258 -------------------------------------------------------------------------- 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 -0.730862 -1.089581 0.262150 2 1 0 -1.206855 -2.017619 -0.043168 3 1 0 -0.726351 -1.066122 1.346774 4 6 0 -1.518923 0.076967 -0.278095 5 1 0 -1.614612 0.109594 -1.350701 6 6 0 -2.066435 1.023010 0.454459 7 1 0 -1.987653 1.027987 1.526515 8 1 0 -2.613464 1.834695 0.014038 9 6 0 2.066860 1.022159 -0.454441 10 1 0 2.614227 1.833609 -0.014006 11 1 0 1.988081 1.027188 -1.526497 12 6 0 1.518955 0.076330 0.278097 13 1 0 1.614657 0.108899 1.350703 14 6 0 0.730409 -1.089880 -0.262170 15 1 0 0.725907 -1.066400 -1.346793 16 1 0 1.206016 -2.018122 0.043133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751620 0.000000 4 C 1.507892 2.130697 2.138930 0.000000 5 H 2.195523 2.530009 3.073709 1.077360 0.000000 6 C 2.506746 3.198740 2.637522 1.315827 2.072939 7 H 2.768074 3.514153 2.451221 2.093028 3.043185 8 H 3.486709 4.101481 3.708385 2.091165 2.415821 9 C 3.577736 4.486268 3.925215 3.712455 3.897344 10 H 4.450946 5.425263 4.628133 4.498718 4.758367 11 H 3.882347 4.656042 4.472781 3.841940 3.721865 12 C 2.534024 3.452228 2.736543 3.088374 3.531760 13 H 2.850046 3.798143 2.619352 3.531760 4.210198 14 C 1.552490 2.159087 2.170579 2.534024 2.850046 15 H 2.170579 2.517902 3.060124 2.736543 2.619352 16 H 2.159087 2.414414 2.517902 3.452228 3.798143 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 4.232047 4.512571 4.773376 0.000000 10 H 4.773376 4.919302 5.227766 1.073334 0.000000 11 H 4.512571 5.012718 4.919302 1.074958 1.824830 12 C 3.712455 3.841940 4.498718 1.315827 2.091165 13 H 3.897344 3.721865 4.758367 2.072939 2.415821 14 C 3.577736 3.882347 4.450946 2.506746 3.486709 15 H 3.925215 4.472781 4.628133 2.637522 3.708385 16 H 4.486268 4.656042 5.425263 3.198740 4.101481 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 H 3.043185 1.077360 0.000000 14 C 2.768074 1.507892 2.195523 0.000000 15 H 2.451221 2.138930 3.073709 1.084887 0.000000 16 H 3.514153 2.130697 2.530009 1.086759 1.751620 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): 5.5329213 2.2747071 1.8233371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27657 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459645 0.387636 0.391173 0.268842 -0.041344 -0.078619 2 H 0.387636 0.504488 -0.023300 -0.048455 -0.000441 0.000914 3 H 0.391173 -0.023300 0.500307 -0.049951 0.002264 0.001887 4 C 0.268842 -0.048455 -0.049951 5.267894 0.398271 0.548313 5 H -0.041344 -0.000441 0.002264 0.398271 0.462422 -0.040426 6 C -0.078619 0.000914 0.001887 0.548313 -0.040426 5.185864 7 H -0.002003 0.000067 0.002350 -0.054759 0.002328 0.399826 8 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396278 9 C 0.000743 -0.000048 0.000117 0.000818 0.000025 -0.000011 10 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 11 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 12 C -0.091707 0.003914 -0.001501 0.001076 0.000144 0.000818 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.246647 -0.044729 -0.041275 -0.091707 -0.000211 0.000743 15 H -0.041275 -0.000989 0.002894 -0.001501 0.001932 0.000117 16 H -0.044729 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 7 8 9 10 11 12 1 C -0.002003 0.002621 0.000743 -0.000071 -0.000006 -0.091707 2 H 0.000067 -0.000063 -0.000048 0.000001 0.000000 0.003914 3 H 0.002350 0.000054 0.000117 0.000000 0.000006 -0.001501 4 C -0.054759 -0.051179 0.000818 0.000007 0.000060 0.001076 5 H 0.002328 -0.002170 0.000025 0.000000 0.000032 0.000144 6 C 0.399826 0.396278 -0.000011 0.000009 0.000002 0.000818 7 H 0.471517 -0.021811 0.000002 0.000000 0.000000 0.000060 8 H -0.021811 0.467699 0.000009 0.000000 0.000000 0.000007 9 C 0.000002 0.000009 5.185864 0.396278 0.399826 0.548313 10 H 0.000000 0.000000 0.396278 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471517 -0.054759 12 C 0.000060 0.000007 0.548313 -0.051179 -0.054759 5.267894 13 H 0.000032 0.000000 -0.040426 -0.002170 0.002328 0.398271 14 C -0.000006 -0.000071 -0.078619 0.002621 -0.002003 0.268842 15 H 0.000006 0.000000 0.001887 0.000054 0.002350 -0.049951 16 H 0.000000 0.000001 0.000914 -0.000063 0.000067 -0.048455 13 14 15 16 1 C -0.000211 0.246647 -0.041275 -0.044729 2 H -0.000032 -0.044729 -0.000989 -0.001539 3 H 0.001932 -0.041275 0.002894 -0.000989 4 C 0.000144 -0.091707 -0.001501 0.003914 5 H 0.000013 -0.000211 0.001932 -0.000032 6 C 0.000025 0.000743 0.000117 -0.000048 7 H 0.000032 -0.000006 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.040426 -0.078619 0.001887 0.000914 10 H -0.002170 0.002621 0.000054 -0.000063 11 H 0.002328 -0.002003 0.002350 0.000067 12 C 0.398271 0.268842 -0.049951 -0.048455 13 H 0.462422 -0.041344 0.002264 -0.000441 14 C -0.041344 5.459645 0.391173 0.387636 15 H 0.002264 0.391173 0.500307 -0.023300 16 H -0.000441 0.387636 -0.023300 0.504488 Mulliken charges: 1 1 C -0.457341 2 H 0.222577 3 H 0.214033 4 C -0.191787 5 H 0.217193 6 C -0.415692 7 H 0.202392 8 H 0.208625 9 C -0.415692 10 H 0.208625 11 H 0.202392 12 C -0.191787 13 H 0.217193 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025406 6 C -0.004675 9 C -0.004675 12 C 0.025406 14 C -0.020731 APT charges: 1 1 C -0.914513 2 H 0.501429 3 H 0.382134 4 C -0.480137 5 H 0.423330 6 C -0.903161 7 H 0.394934 8 H 0.595984 9 C -0.903161 10 H 0.595984 11 H 0.394934 12 C -0.480137 13 H 0.423330 14 C -0.914513 15 H 0.382134 16 H 0.501429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030949 4 C -0.056807 6 C 0.087757 9 C 0.087757 12 C -0.056807 14 C -0.030949 Electronic spatial extent (au): = 723.7149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1945 ZZ= -36.3206 XY= 0.0008 XZ= 0.5868 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6265 ZZ= 2.5004 XY= 0.0008 XZ= 0.5868 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= -0.6048 ZZZ= 0.0000 XYY= -0.0033 XXY= 7.6829 XXZ= -0.0003 XZZ= 0.0002 YZZ= 1.1666 YYZ= 0.0004 XYZ= -0.9332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2462 YYYY= -258.7834 ZZZZ= -99.7986 XXXY= 0.0589 XXXZ= 37.9449 YYYX= 0.0281 YYYZ= -0.0078 ZZZX= 28.6286 ZZZY= -0.0067 XXYY= -131.7746 XXZZ= -117.7554 YYZZ= -63.0188 XXYZ= -0.0032 YYXZ= 11.5189 ZZXY= 0.0113 N-N= 2.192348317257D+02 E-N=-9.767309320565D+02 KE= 2.312753275140D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 0.003 52.551 -4.480 0.001 52.012 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 5 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 15:46:28 2014.