Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat tra nsition structures\f\chair_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41275 0.00024 -0.27734 H 1.80516 0.00034 -1.27906 C 0.97694 -1.20588 0.25682 H 1.30107 -2.12548 -0.19818 H 0.82278 -1.27747 1.31753 C 0.9763 1.20643 0.25654 H 0.82237 1.27884 1.31722 H 1.30022 2.12575 -0.1992 C -1.41238 -0.00049 0.2774 H -1.80408 -0.00062 1.27944 C -0.9772 1.20608 -0.25661 H -1.3016 2.12514 0.19933 H -0.82296 1.27903 -1.31722 C -0.9765 -1.20652 -0.25694 H -0.82245 -1.27851 -1.31762 H -1.29997 -2.12615 0.19853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412751 0.000241 -0.277337 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976940 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976303 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389236 2.121277 0.000000 4 H 2.130123 2.437516 1.075990 0.000000 5 H 2.127015 3.056161 1.074244 1.801464 0.000000 6 C 1.389388 2.121258 2.412306 3.378439 2.705362 7 H 2.127438 3.056328 2.705957 3.756998 2.556311 8 H 2.129916 2.436891 3.378192 4.251226 3.756363 9 C 2.879080 3.574228 2.676234 3.479164 2.776414 10 H 3.573727 4.424079 3.198821 4.042320 2.920987 11 C 2.677000 3.200110 3.146393 4.036484 3.447582 12 H 3.479959 4.043807 4.036180 4.999972 4.164265 13 H 2.777602 2.922931 3.448479 4.165869 4.023187 14 C 2.676792 3.199822 2.019871 2.456685 2.391942 15 H 2.777323 2.922542 2.392056 2.545555 3.106572 16 H 3.479485 4.043142 2.456542 2.631122 2.545284 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075997 1.801420 0.000000 9 C 2.676359 2.777058 3.479402 0.000000 10 H 3.199030 2.921761 4.042828 1.075875 0.000000 11 C 2.019777 2.391798 2.456771 1.389373 2.121153 12 H 2.456857 2.545022 2.632162 2.129953 2.436799 13 H 2.391516 3.106024 2.544562 2.127767 3.056583 14 C 3.146333 3.448324 4.036184 1.389243 2.121202 15 H 3.447959 4.023419 4.164801 2.127306 3.056353 16 H 4.036189 4.165303 4.999776 2.130085 2.437281 11 12 13 14 15 11 C 0.000000 12 H 1.076015 0.000000 13 H 1.074240 1.801365 0.000000 14 C 2.412593 3.378437 2.706608 0.000000 15 H 2.706078 3.757073 2.557544 1.074229 0.000000 16 H 3.378615 4.251292 3.757694 1.076010 1.801449 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): 4.5906456 4.0347045 2.4718431 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 231.7677053459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322190 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -11.15038 Alpha occ. eigenvalues -- -11.15031 -1.10056 -1.03222 -0.95529 -0.87202 Alpha occ. eigenvalues -- -0.76463 -0.74763 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50794 -0.50759 -0.50294 Alpha occ. eigenvalues -- -0.47896 -0.33727 -0.28098 Alpha virt. eigenvalues -- 0.14402 0.20696 0.27999 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34122 0.37752 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41871 0.53019 0.53984 Alpha virt. eigenvalues -- 0.57300 0.57354 0.87997 0.88843 0.89379 Alpha virt. eigenvalues -- 0.93602 0.97948 0.98261 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09169 1.12129 1.14707 1.20030 Alpha virt. eigenvalues -- 1.26123 1.28947 1.29575 1.31540 1.33170 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45958 1.48823 1.61273 1.62708 1.67702 Alpha virt. eigenvalues -- 1.77738 1.95883 2.00056 2.28263 2.30813 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407709 0.438422 -0.044465 -0.049763 0.438399 2 H 0.407709 0.468791 -0.042391 -0.002380 0.002277 -0.042400 3 C 0.438422 -0.042391 5.373456 0.387630 0.397090 -0.112892 4 H -0.044465 -0.002380 0.387630 0.471759 -0.024077 0.003388 5 H -0.049763 0.002277 0.397090 -0.024077 0.474472 0.000552 6 C 0.438399 -0.042400 -0.112892 0.003388 0.000552 5.373398 7 H -0.049691 0.002275 0.000556 -0.000042 0.001856 0.397067 8 H -0.044513 -0.002385 0.003392 -0.000062 -0.000042 0.387627 9 C -0.052687 0.000008 -0.055899 0.001087 -0.006410 -0.055889 10 H 0.000011 0.000004 0.000218 -0.000016 0.000399 0.000219 11 C -0.055812 0.000219 -0.018451 0.000187 0.000461 0.093412 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006379 0.000396 0.000461 -0.000011 -0.000005 -0.021050 14 C -0.055838 0.000216 0.093246 -0.010567 -0.021046 -0.018458 15 H -0.006384 0.000397 -0.021013 -0.000564 0.000960 0.000461 16 H 0.001086 -0.000016 -0.010566 -0.000294 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049691 -0.044513 -0.052687 0.000011 -0.055812 0.001086 2 H 0.002275 -0.002385 0.000008 0.000004 0.000219 -0.000016 3 C 0.000556 0.003392 -0.055899 0.000218 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001087 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006410 0.000399 0.000461 -0.000011 6 C 0.397067 0.387627 -0.055889 0.000219 0.093412 -0.010559 7 H 0.474435 -0.024084 -0.006402 0.000398 -0.021056 -0.000565 8 H -0.024084 0.471863 0.001088 -0.000016 -0.010568 -0.000292 9 C -0.006402 0.001088 5.303769 0.407706 0.438395 -0.044519 10 H 0.000398 -0.000016 0.407706 0.468778 -0.042415 -0.002384 11 C -0.021056 -0.010568 0.438395 -0.042415 5.373293 0.387627 12 H -0.000565 -0.000292 -0.044519 -0.002384 0.387627 0.471846 13 H 0.000961 -0.000566 -0.049630 0.002273 0.397051 -0.024090 14 C 0.000460 0.000187 0.438437 -0.042399 -0.112785 0.003387 15 H -0.000005 -0.000011 -0.049706 0.002275 0.000551 -0.000042 16 H -0.000011 0.000000 -0.044488 -0.002381 0.003385 -0.000062 13 14 15 16 1 C -0.006379 -0.055838 -0.006384 0.001086 2 H 0.000396 0.000216 0.000397 -0.000016 3 C 0.000461 0.093246 -0.021013 -0.010566 4 H -0.000011 -0.010567 -0.000564 -0.000294 5 H -0.000005 -0.021046 0.000960 -0.000564 6 C -0.021050 -0.018458 0.000461 0.000187 7 H 0.000961 0.000460 -0.000005 -0.000011 8 H -0.000566 0.000187 -0.000011 0.000000 9 C -0.049630 0.438437 -0.049706 -0.044488 10 H 0.002273 -0.042399 0.002275 -0.002381 11 C 0.397051 -0.112785 0.000551 0.003385 12 H -0.024090 0.003387 -0.000042 -0.000062 13 H 0.474335 0.000559 0.001849 -0.000042 14 C 0.000559 5.373404 0.397078 0.387626 15 H 0.001849 0.397078 0.474348 -0.024078 16 H -0.000042 0.387626 -0.024078 0.471771 Mulliken charges: 1 1 C -0.224995 2 H 0.207296 3 C -0.433446 4 H 0.218427 5 H 0.223851 6 C -0.433462 7 H 0.223848 8 H 0.218383 9 C -0.224859 10 H 0.207331 11 C -0.433494 12 H 0.218407 13 H 0.223888 14 C -0.433506 15 H 0.223883 16 H 0.218447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017699 3 C 0.008832 6 C 0.008770 9 C -0.017528 11 C 0.008801 14 C 0.008824 APT charges: 1 1 C -0.373493 2 H 0.467539 3 C -0.980411 4 H 0.531921 5 H 0.401459 6 C -0.980610 7 H 0.401663 8 H 0.531759 9 C -0.373384 10 H 0.467359 11 C -0.980464 12 H 0.531814 13 H 0.401718 14 C -0.980349 15 H 0.401628 16 H 0.531851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094046 3 C -0.047032 6 C -0.047188 9 C 0.093975 11 C -0.046932 14 C -0.046870 Electronic spatial extent (au): = 569.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0005 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6431 ZZ= -36.8777 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3221 ZZ= 2.0875 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0093 ZZZ= 0.0007 XYY= -0.0024 XXY= 0.0010 XXZ= -0.0025 XZZ= -0.0012 YZZ= 0.0030 YYZ= -0.0030 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5671 YYYY= -308.2749 ZZZZ= -86.4810 XXXY= -0.0191 XXXZ= -13.2435 YYYX= -0.0089 YYYZ= -0.0051 ZZZX= -2.6528 ZZZY= -0.0003 XXYY= -111.4797 XXZZ= -73.4507 YYZZ= -68.8197 XXYZ= -0.0005 YYXZ= -4.0267 ZZXY= 0.0012 N-N= 2.317677053459D+02 E-N=-1.001876279311D+03 KE= 2.312270463878D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.892 -0.002 69.173 -7.408 -0.002 45.870 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 -0.000121394 0.000059503 -0.000063925 2 1 -0.000007573 -0.000009592 -0.000012484 3 6 0.000114844 -0.000032150 0.000077580 4 1 0.000005675 -0.000007560 0.000001283 5 1 -0.000035774 -0.000032247 0.000000213 6 6 0.000102131 0.000013938 0.000008385 7 1 -0.000012852 -0.000011961 0.000008623 8 1 -0.000013739 0.000030408 0.000022351 9 6 0.000006338 0.000051798 -0.000006497 10 1 -0.000007089 -0.000009532 -0.000017631 11 6 0.000012662 -0.000012562 0.000025762 12 1 0.000024313 0.000008639 -0.000009400 13 1 -0.000040492 -0.000061764 -0.000009614 14 6 -0.000039312 -0.000003168 -0.000007470 15 1 0.000017466 0.000008081 -0.000009299 16 1 -0.000005204 0.000008168 -0.000007879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121394 RMS 0.000038388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3143 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412757 0.007187 -0.277327 2 1 0 1.805160 0.003220 -1.279053 3 6 0 0.954180 -1.209358 0.253598 4 1 0 1.301176 -2.124351 -0.196007 5 1 0 0.833329 -1.279854 1.320335 6 6 0 0.999080 1.202955 0.259769 7 1 0 0.811809 1.276450 1.314427 8 1 0 1.300150 2.126872 -0.201355 9 6 0 -1.412376 0.006462 0.277407 10 1 0 -1.804086 0.002272 1.279439 11 6 0 -0.999967 1.202598 -0.259820 12 1 0 -1.301523 2.126273 0.201512 13 1 0 -0.812405 1.276656 -1.314395 14 6 0 -0.953722 -1.209980 -0.253701 15 1 0 -0.832974 -1.280900 -1.320403 16 1 0 -1.300060 -2.125015 0.196375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.404335 2.131557 0.000000 4 H 2.136006 2.439990 1.076924 0.000000 5 H 2.131839 3.057378 1.075873 1.797595 0.000000 6 C 1.374577 2.111185 2.412738 3.371937 2.704924 7 H 2.122698 3.055159 2.706449 3.753177 2.556402 8 H 2.124033 2.434413 3.384835 4.251227 3.760219 9 C 2.879081 3.574230 2.660709 3.482506 2.790251 10 H 3.573741 4.424087 3.182519 4.042538 2.932827 11 C 2.692684 3.216532 3.146397 4.045729 3.467049 12 H 3.476655 4.043626 4.027076 4.999987 4.172657 13 H 2.763767 2.911106 3.429241 4.157508 4.023182 14 C 2.661255 3.183494 1.974195 2.433921 2.382441 15 H 2.791144 2.934353 2.382544 2.555440 3.122509 16 H 3.482823 4.043349 2.433784 2.630664 2.555178 6 7 8 9 10 6 C 0.000000 7 H 1.073673 0.000000 8 H 1.075594 1.805350 0.000000 9 C 2.692031 2.763201 3.476083 0.000000 10 H 3.215448 2.909924 4.042642 1.075882 0.000000 11 C 2.065469 2.401299 2.479564 1.374567 2.111092 12 H 2.479655 2.535143 2.632680 2.124064 2.434313 13 H 2.401022 3.090109 2.534682 2.123015 3.055399 14 C 3.146322 3.429061 4.027066 1.404340 2.131476 15 H 3.467406 4.023391 4.173176 2.132136 3.057576 16 H 4.045423 4.156921 4.999783 2.135972 2.439758 11 12 13 14 15 11 C 0.000000 12 H 1.075612 0.000000 13 H 1.073682 1.805287 0.000000 14 C 2.413029 3.385080 2.707102 0.000000 15 H 2.705639 3.760930 2.557646 1.075855 0.000000 16 H 3.372118 4.251292 3.753878 1.076944 1.797586 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): 4.5905740 4.0338685 2.4715143 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 231.7666939216 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000012 0.000033 0.000018 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620544687 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000061982 0.003613447 -0.000415104 2 1 0.000042446 0.000123525 0.000002482 3 6 -0.012562007 -0.002374672 -0.001470005 4 1 0.000001189 0.000185992 0.000167046 5 1 0.000363814 -0.000099667 -0.000252699 6 6 0.012656505 -0.001213294 0.002200938 7 1 -0.000507539 -0.000172621 -0.000489696 8 1 0.000045729 -0.000059266 0.000011520 9 6 -0.000053930 0.003611354 0.000344739 10 1 -0.000057723 0.000123962 -0.000032765 11 6 -0.012543509 -0.001243046 -0.002166254 12 1 -0.000035663 -0.000080786 0.000001471 13 1 0.000453367 -0.000221562 0.000488681 14 6 0.012642002 -0.002336092 0.001539619 15 1 -0.000381665 -0.000059247 0.000243660 16 1 -0.000001035 0.000201972 -0.000173631 ------------------------------------------------------------------- Cartesian Forces: Max 0.012656505 RMS 0.003795141 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 = 0.000006082 at pt 1 Maximum DWI gradient std dev = 0.024264743 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412562 0.013748 -0.277856 2 1 0 1.806476 0.005796 -1.278939 3 6 0 0.931413 -1.213266 0.250330 4 1 0 1.301770 -2.122994 -0.193390 5 1 0 0.841093 -1.282098 1.321362 6 6 0 1.022035 1.200320 0.263196 7 1 0 0.800380 1.273510 1.310327 8 1 0 1.302506 2.128024 -0.202108 9 6 0 -1.412374 0.013020 0.277885 10 1 0 -1.805842 0.004847 1.279146 11 6 0 -1.022782 1.199862 -0.263217 12 1 0 -1.303691 2.127328 0.202300 13 1 0 -0.801374 1.273310 -1.310369 14 6 0 -0.930849 -1.213798 -0.250380 15 1 0 -0.840728 -1.282723 -1.321422 16 1 0 -1.300661 -2.123633 0.193585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.419876 2.142548 0.000000 4 H 2.141279 2.442313 1.077803 0.000000 5 H 2.136186 3.058137 1.077035 1.792709 0.000000 6 C 1.361324 2.102479 2.415321 3.366176 2.704598 7 H 2.117568 3.053462 2.706440 3.748173 2.555956 8 H 2.118493 2.432571 3.392142 4.251027 3.763348 9 C 2.879081 3.575577 2.645349 3.485862 2.800765 10 H 3.575257 4.426358 3.167780 4.043925 2.943514 11 C 2.708870 3.234530 3.147347 4.055834 3.484973 12 H 3.475025 4.045752 4.019648 5.001024 4.180500 13 H 2.748471 2.899735 3.409017 4.147981 4.019181 14 C 2.645600 3.168327 1.928401 2.411322 2.369560 15 H 2.801282 2.944449 2.369750 2.562969 3.132544 16 H 3.486005 4.044391 2.411254 2.631045 2.562650 6 7 8 9 10 6 C 0.000000 7 H 1.072834 0.000000 8 H 1.075084 1.808255 0.000000 9 C 2.708551 2.747918 3.474796 0.000000 10 H 3.233914 2.898770 4.045222 1.075829 0.000000 11 C 2.111489 2.409436 2.504433 1.361311 2.102410 12 H 2.504407 2.526627 2.637387 2.118449 2.432422 13 H 2.409618 3.071427 2.526874 2.117594 3.053448 14 C 3.147298 3.408762 4.019699 1.419863 2.142466 15 H 3.485170 4.019163 4.180851 2.136238 3.058143 16 H 4.055667 4.147538 5.000964 2.141231 2.442147 11 12 13 14 15 11 C 0.000000 12 H 1.075086 0.000000 13 H 1.072821 1.808269 0.000000 14 C 2.415444 3.392205 2.706667 0.000000 15 H 2.704842 3.763577 2.556360 1.077035 0.000000 16 H 3.366230 4.250971 3.748385 1.077806 1.792739 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): 4.5882124 4.0313477 2.4696795 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 231.7495263583 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= -0.000013 -0.000005 -0.000008 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623962556 A.U. after 10 cycles NFock= 10 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=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.64D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000022332 0.005632322 -0.000716018 2 1 0.000154730 0.000212861 0.000031390 3 6 -0.022837645 -0.003826287 -0.003332907 4 1 -0.000085115 0.000252587 0.000247854 5 1 0.000533434 -0.000135180 -0.000216333 6 6 0.022719288 -0.001857744 0.003969287 7 1 -0.000826380 -0.000259636 -0.000677716 8 1 0.000351621 -0.000019526 0.000009202 9 6 -0.000028753 0.005629414 0.000714007 10 1 -0.000164849 0.000213326 -0.000034223 11 6 -0.022695976 -0.001888361 -0.003954256 12 1 -0.000347534 -0.000020143 -0.000012395 13 1 0.000830713 -0.000263146 0.000667089 14 6 0.022860373 -0.003794448 0.003340081 15 1 -0.000527298 -0.000129748 0.000218651 16 1 0.000085723 0.000253709 -0.000253713 ------------------------------------------------------------------- Cartesian Forces: Max 0.022860373 RMS 0.006821139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017065 at pt 18 Maximum DWI gradient std dev = 0.017260175 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.62849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412473 0.019332 -0.278559 2 1 0 1.808877 0.007953 -1.278573 3 6 0 0.908368 -1.216948 0.246688 4 1 0 1.300647 -2.121456 -0.191061 5 1 0 0.846414 -1.283764 1.321097 6 6 0 1.045010 1.198398 0.266908 7 1 0 0.790136 1.270874 1.305753 8 1 0 1.308360 2.128871 -0.201968 9 6 0 -1.412325 0.018602 0.278586 10 1 0 -1.808337 0.007006 1.278757 11 6 0 -1.045736 1.197913 -0.266923 12 1 0 -1.309512 2.128176 0.202130 13 1 0 -0.791100 1.270637 -1.305811 14 6 0 -0.907786 -1.217453 -0.246732 15 1 0 -0.845988 -1.284342 -1.321144 16 1 0 -1.299539 -2.122098 0.191208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.434710 2.153536 0.000000 4 H 2.145491 2.444455 1.078723 0.000000 5 H 2.139482 3.058292 1.078266 1.787366 0.000000 6 C 1.350097 2.095034 2.419293 3.361029 2.704050 7 H 2.112748 3.051482 2.706447 3.742856 2.555304 8 H 2.113495 2.430615 3.399380 4.250348 3.765528 9 C 2.879218 3.577848 2.629299 3.487210 2.808004 10 H 3.577569 4.429917 3.153365 4.044316 2.952217 11 C 2.726166 3.253960 3.148630 4.065646 3.501537 12 H 3.476707 4.051194 4.013829 5.002689 4.188250 13 H 2.734364 2.890501 3.389177 4.138160 4.013361 14 C 2.629497 3.153819 1.881988 2.386943 2.353658 15 H 2.808415 2.952990 2.353806 2.566299 3.137780 16 H 3.487321 4.044703 2.386886 2.628135 2.566041 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074699 1.810508 0.000000 9 C 2.725903 2.733878 3.476534 0.000000 10 H 3.253435 2.889663 4.050760 1.075779 0.000000 11 C 2.157822 2.418483 2.532325 1.350089 2.094981 12 H 2.532282 2.522196 2.648877 2.113461 2.430496 13 H 2.418670 3.052961 2.522452 2.112777 3.051479 14 C 3.148583 3.388941 4.013875 1.434696 2.153464 15 H 3.501683 4.013305 4.188531 2.139518 3.058296 16 H 4.065505 4.137778 5.002645 2.145450 2.444324 11 12 13 14 15 11 C 0.000000 12 H 1.074699 0.000000 13 H 1.072108 1.810528 0.000000 14 C 2.419386 3.399426 2.706632 0.000000 15 H 2.704232 3.765700 2.555615 1.078264 0.000000 16 H 3.361067 4.250300 3.743024 1.078724 1.787387 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): 4.5848679 4.0272108 2.4667813 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 231.7263024371 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000001 0.000010 -0.000002 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628952352 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000119592 0.006011390 -0.001185882 2 1 0.000307618 0.000202740 0.000055835 3 6 -0.029317606 -0.004502172 -0.004751226 4 1 -0.000285485 0.000272297 0.000261496 5 1 0.000359619 -0.000150233 -0.000299295 6 6 0.029272305 -0.001574687 0.005354217 7 1 -0.000919017 -0.000294640 -0.000776045 8 1 0.000880984 0.000033491 0.000127108 9 6 0.000079708 0.006012985 0.001184799 10 1 -0.000316318 0.000203019 -0.000058139 11 6 -0.029253321 -0.001604353 -0.005349939 12 1 -0.000878783 0.000033356 -0.000129837 13 1 0.000921712 -0.000297755 0.000776077 14 6 0.029336863 -0.004471604 0.004757048 15 1 -0.000354055 -0.000146076 0.000299496 16 1 0.000285367 0.000272240 -0.000265713 ------------------------------------------------------------------- Cartesian Forces: Max 0.029336863 RMS 0.008734036 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 = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010888674 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.94268 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412307 0.023807 -0.279513 2 1 0 1.812278 0.009343 -1.278014 3 6 0 0.885332 -1.220279 0.242721 4 1 0 1.297409 -2.119902 -0.189166 5 1 0 0.848485 -1.285084 1.319571 6 6 0 1.068162 1.197242 0.270970 7 1 0 0.781680 1.268550 1.301030 8 1 0 1.318757 2.129693 -0.200349 9 6 0 -1.412185 0.023079 0.279539 10 1 0 -1.811808 0.008399 1.278179 11 6 0 -1.068877 1.196735 -0.270981 12 1 0 -1.319893 2.128996 0.200489 13 1 0 -0.782619 1.268290 -1.301090 14 6 0 -0.884737 -1.220762 -0.242762 15 1 0 -0.848013 -1.285628 -1.319610 16 1 0 -1.296302 -2.120545 0.189281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448510 2.164217 0.000000 4 H 2.148686 2.446296 1.079655 0.000000 5 H 2.141999 3.058085 1.079427 1.781781 0.000000 6 C 1.341051 2.089058 2.424590 3.356743 2.703658 7 H 2.108363 3.049459 2.706480 3.737415 2.554575 8 H 2.109448 2.429157 3.406828 4.249663 3.767228 9 C 2.879288 3.580966 2.612639 3.486252 2.811332 10 H 3.580721 4.434876 3.139489 4.043513 2.958373 11 C 2.744468 3.274915 3.150362 4.075056 3.516469 12 H 3.482404 4.060713 4.010292 5.005520 4.196444 13 H 2.722142 2.884262 3.370221 4.128284 4.006005 14 C 2.612798 3.139872 1.835440 2.360738 2.334327 15 H 2.811667 2.959025 2.334446 2.564518 3.137417 16 H 3.486342 4.043841 2.360691 2.621175 2.564306 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074431 1.812225 0.000000 9 C 2.744241 2.721706 3.482263 0.000000 10 H 3.274454 2.883519 4.060341 1.075730 0.000000 11 C 2.204688 2.429184 2.564408 1.341045 2.089016 12 H 2.564360 2.523522 2.668922 2.109419 2.429059 13 H 2.429364 3.036126 2.523772 2.108386 3.049457 14 C 3.150315 3.370003 4.010328 1.448497 2.164154 15 H 3.516578 4.005931 4.196671 2.142028 3.058091 16 H 4.074934 4.127949 5.005484 2.148651 2.446191 11 12 13 14 15 11 C 0.000000 12 H 1.074431 0.000000 13 H 1.071535 1.812241 0.000000 14 C 2.424664 3.406862 2.706634 0.000000 15 H 2.703799 3.767363 2.554822 1.079425 0.000000 16 H 3.356771 4.249621 3.737550 1.079656 1.781798 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): 4.5806709 4.0209452 2.4627513 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 231.6926872567 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634816109 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289484 0.005141084 -0.001609617 2 1 0.000456629 0.000112422 0.000084649 3 6 -0.031981106 -0.004354788 -0.005673901 4 1 -0.000569501 0.000261825 0.000219233 5 1 0.000006770 -0.000125319 -0.000398717 6 6 0.032465261 -0.000845084 0.006287254 7 1 -0.000771377 -0.000260456 -0.000795409 8 1 0.001562852 0.000068389 0.000311179 9 6 0.000257366 0.005143142 0.001608588 10 1 -0.000463942 0.000112648 -0.000086625 11 6 -0.032450813 -0.000873108 -0.006283327 12 1 -0.001561438 0.000067990 -0.000313576 13 1 0.000774242 -0.000263095 0.000795531 14 6 0.031997209 -0.004325814 0.005678562 15 1 -0.000001915 -0.000121781 0.000398966 16 1 0.000569247 0.000261944 -0.000222790 ------------------------------------------------------------------- Cartesian Forces: Max 0.032465261 RMS 0.009578461 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 = 0.000014767 at pt 33 Maximum DWI gradient std dev = 0.007888014 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.25684 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412021 0.027156 -0.280686 2 1 0 1.816670 0.009716 -1.277217 3 6 0 0.862641 -1.223123 0.238498 4 1 0 1.291821 -2.118462 -0.187797 5 1 0 0.847245 -1.285995 1.317014 6 6 0 1.091557 1.196744 0.275365 7 1 0 0.775609 1.266811 1.296403 8 1 0 1.334629 2.130442 -0.197051 9 6 0 -1.411920 0.026430 0.280712 10 1 0 -1.816258 0.008774 1.277368 11 6 0 -1.092262 1.196217 -0.275374 12 1 0 -1.335755 2.129740 0.197172 13 1 0 -0.776525 1.266530 -1.296464 14 6 0 -0.862036 -1.223587 -0.238536 15 1 0 -0.846736 -1.286511 -1.317049 16 1 0 -1.290717 -2.119105 0.187884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461016 2.174271 0.000000 4 H 2.150989 2.447743 1.080534 0.000000 5 H 2.143825 3.057562 1.080457 1.776261 0.000000 6 C 1.334101 2.084546 2.430950 3.353388 2.703463 7 H 2.104513 3.047559 2.706753 3.732211 2.553895 8 H 2.106370 2.428291 3.414510 4.249129 3.768551 9 C 2.879203 3.584859 2.595533 3.482854 2.810731 10 H 3.584641 4.441178 3.126231 4.041286 2.961798 11 C 2.763723 3.297478 3.152605 4.083946 3.529698 12 H 3.492775 4.075059 4.009532 5.009948 4.205566 13 H 2.712487 2.881773 3.352812 4.118904 3.997785 14 C 2.595664 3.126557 1.789434 2.332912 2.311985 15 H 2.811005 2.962351 2.312080 2.557494 3.131750 16 H 3.482928 4.041566 2.332873 2.609720 2.557321 6 7 8 9 10 6 C 0.000000 7 H 1.071098 0.000000 8 H 1.074269 1.813496 0.000000 9 C 2.763523 2.712094 3.492656 0.000000 10 H 3.297070 2.881110 4.074736 1.075697 0.000000 11 C 2.252195 2.442214 2.601674 1.334096 2.084513 12 H 2.601623 2.531959 2.699326 2.106346 2.428210 13 H 2.442386 3.021933 2.532197 2.104532 3.047557 14 C 3.152558 3.352611 4.009559 1.461004 2.174216 15 H 3.529776 3.997698 4.205748 2.143849 3.057570 16 H 4.083838 4.118610 5.009917 2.150960 2.447659 11 12 13 14 15 11 C 0.000000 12 H 1.074269 0.000000 13 H 1.071101 1.813509 0.000000 14 C 2.431010 3.414536 2.706881 0.000000 15 H 2.703574 3.768657 2.554090 1.080455 0.000000 16 H 3.353409 4.249094 3.732319 1.080534 1.776275 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): 4.5760907 4.0118198 2.4575148 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 231.6463223249 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640965909 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000488683 0.003723194 -0.001868611 2 1 0.000575826 -0.000024913 0.000117426 3 6 -0.031388372 -0.003604648 -0.006002681 4 1 -0.000839439 0.000223783 0.000150947 5 1 -0.000367304 -0.000076183 -0.000465418 6 6 0.033134262 -0.000147316 0.006716116 7 1 -0.000469026 -0.000168320 -0.000740960 8 1 0.002272979 0.000072960 0.000511137 9 6 0.000462747 0.003725322 0.001867555 10 1 -0.000581980 -0.000024769 -0.000119147 11 6 -0.033122905 -0.000173406 -0.006712770 12 1 -0.002272062 0.000072172 -0.000513165 13 1 0.000471642 -0.000170679 0.000741229 14 6 0.031401724 -0.003578225 0.006006737 15 1 0.000371431 -0.000073045 0.000465599 16 1 0.000839161 0.000224072 -0.000153993 ------------------------------------------------------------------- Cartesian Forces: Max 0.033134262 RMS 0.009579754 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= -0.0033239053 Current lowest Hessian eigenvalue = 0.0004347977 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011629 at pt 45 Maximum DWI gradient std dev = 0.006457925 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.57099 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411606 0.029465 -0.282020 2 1 0 1.822031 0.008875 -1.276113 3 6 0 0.840780 -1.225363 0.234168 4 1 0 1.284073 -2.117221 -0.186925 5 1 0 0.843064 -1.286426 1.313758 6 6 0 1.115346 1.196707 0.280047 7 1 0 0.772385 1.265926 1.292067 8 1 0 1.356732 2.130955 -0.191983 9 6 0 -1.411521 0.028740 0.282045 10 1 0 -1.821668 0.007934 1.276251 11 6 0 -1.116043 1.196163 -0.280053 12 1 0 -1.357852 2.130245 0.192088 13 1 0 -0.773280 1.265626 -1.292127 14 6 0 -0.840166 -1.225808 -0.234204 15 1 0 -0.842522 -1.286916 -1.313790 16 1 0 -1.282972 -2.117862 0.186989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472034 2.183379 0.000000 4 H 2.152572 2.448676 1.081313 0.000000 5 H 2.145068 3.056733 1.081319 1.771090 0.000000 6 C 1.328964 2.081341 2.438014 3.350918 2.703451 7 H 2.101236 3.045896 2.707462 3.727590 2.553422 8 H 2.104134 2.427975 3.422379 4.248800 3.769563 9 C 2.878926 3.589444 2.578357 3.477256 2.806644 10 H 3.589252 4.448719 3.113773 4.037671 2.962696 11 C 2.783918 3.321757 3.155529 4.092400 3.541409 12 H 3.508270 4.094812 4.011964 5.016412 4.216138 13 H 2.705945 2.883630 3.337633 4.110697 3.989508 14 C 2.578463 3.114050 1.744979 2.304179 2.287602 15 H 2.806866 2.963164 2.287677 2.545906 3.121732 16 H 3.477316 4.037910 2.304149 2.594134 2.545766 6 7 8 9 10 6 C 0.000000 7 H 1.070794 0.000000 8 H 1.074196 1.814426 0.000000 9 C 2.783740 2.705591 3.508167 0.000000 10 H 3.321393 2.883038 4.094528 1.075685 0.000000 11 C 2.300611 2.458169 2.645036 1.328961 2.081316 12 H 2.644984 2.548513 2.741620 2.104114 2.427908 13 H 2.458330 3.011170 2.548738 2.101251 3.045894 14 C 3.155481 3.337449 4.011982 1.472022 2.183332 15 H 3.541461 3.989414 4.216280 2.145087 3.056742 16 H 4.092304 4.110439 5.016383 2.152548 2.448610 11 12 13 14 15 11 C 0.000000 12 H 1.074197 0.000000 13 H 1.070797 1.814438 0.000000 14 C 2.438063 3.422399 2.707567 0.000000 15 H 2.703536 3.769645 2.553574 1.081317 0.000000 16 H 3.350933 4.248770 3.727675 1.081314 1.771102 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): 4.5717823 3.9986517 2.4508815 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 231.5824493067 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000016 -0.000001 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646971868 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000622487 0.002297463 -0.001923553 2 1 0.000653067 -0.000172950 0.000152075 3 6 -0.028265121 -0.002535823 -0.005706916 4 1 -0.001004658 0.000173812 0.000088964 5 1 -0.000639701 -0.000014420 -0.000471732 6 6 0.032150164 0.000259658 0.006678838 7 1 -0.000104835 -0.000042407 -0.000639696 8 1 0.002896618 0.000034209 0.000684441 9 6 0.000601700 0.002299384 0.001922537 10 1 -0.000658191 -0.000172905 -0.000153580 11 6 -0.032141042 0.000235846 -0.006676126 12 1 -0.002896027 0.000033039 -0.000686112 13 1 0.000107114 -0.000044556 0.000640057 14 6 0.028275875 -0.002512927 0.005710519 15 1 0.000643106 -0.000011626 0.000471842 16 1 0.001004420 0.000174204 -0.000091558 ------------------------------------------------------------------- Cartesian Forces: Max 0.032150164 RMS 0.008983725 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 = 0.000008711 at pt 33 Maximum DWI gradient std dev = 0.005518583 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 1.88512 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411121 0.030872 -0.283443 2 1 0 1.828341 0.006693 -1.274632 3 6 0 0.820397 -1.226903 0.229968 4 1 0 1.274798 -2.116187 -0.186389 5 1 0 0.836699 -1.286269 1.310218 6 6 0 1.139785 1.196907 0.284957 7 1 0 0.772373 1.266134 1.288158 8 1 0 1.385661 2.130945 -0.185158 9 6 0 -1.411051 0.030149 0.283466 10 1 0 -1.828021 0.005752 1.274758 11 6 0 -1.140477 1.196344 -0.284962 12 1 0 -1.386777 2.130223 0.185249 13 1 0 -0.773248 1.265816 -1.288216 14 6 0 -0.819776 -1.227331 -0.230002 15 1 0 -0.836129 -1.286736 -1.310248 16 1 0 -1.273698 -2.116826 0.186431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481399 2.191239 0.000000 4 H 2.153571 2.448939 1.081971 0.000000 5 H 2.145828 3.055578 1.082003 1.766502 0.000000 6 C 1.325269 2.079191 2.445380 3.349177 2.703551 7 H 2.098523 3.044528 2.708746 3.723818 2.553309 8 H 2.102526 2.428038 3.430305 4.248580 3.770261 9 C 2.878548 3.594701 2.561718 3.470059 2.799921 10 H 3.594532 4.457395 3.102441 4.032996 2.961639 11 C 2.805170 3.347924 3.159478 4.100748 3.552069 12 H 3.529189 4.120390 4.017948 5.025345 4.228690 13 H 2.702984 2.890301 3.325392 4.104444 3.982076 14 C 2.561802 3.102674 1.703449 2.275786 2.262666 15 H 2.800098 2.962030 2.262725 2.531216 3.108890 16 H 3.470107 4.033198 2.275762 2.575622 2.531106 6 7 8 9 10 6 C 0.000000 7 H 1.070606 0.000000 8 H 1.074193 1.815125 0.000000 9 C 2.805012 2.702666 3.529100 0.000000 10 H 3.347600 2.889773 4.120140 1.075694 0.000000 11 C 2.350405 2.477614 2.695331 1.325266 2.079171 12 H 2.695281 2.573905 2.797072 2.102510 2.427984 13 H 2.477765 3.004438 2.574116 2.098535 3.044527 14 C 3.159429 3.325224 4.017958 1.481389 2.191199 15 H 3.552097 3.981976 4.228797 2.145844 3.055590 16 H 4.100662 4.104220 5.025319 2.153551 2.448890 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070609 1.815135 0.000000 14 C 2.445419 3.430320 2.708831 0.000000 15 H 2.703613 3.770323 2.553421 1.082002 0.000000 16 H 3.349187 4.248554 3.723882 1.081972 1.766512 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): 4.5684621 3.9796962 2.4424703 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 231.4896448182 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000032 -0.000001 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652545367 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-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 -0.000574901 0.001140763 -0.001793842 2 1 0.000686474 -0.000301917 0.000183105 3 6 -0.023365746 -0.001395427 -0.004846004 4 1 -0.001015262 0.000128793 0.000055592 5 1 -0.000751513 0.000052641 -0.000415931 6 6 0.030185478 0.000337948 0.006268428 7 1 0.000251662 0.000090274 -0.000518156 8 1 0.003349211 -0.000052151 0.000803705 9 6 0.000558481 0.001142245 0.001792940 10 1 -0.000690667 -0.000301978 -0.000184422 11 6 -0.030177993 0.000316620 -0.006266345 12 1 -0.003348826 -0.000053629 -0.000805059 13 1 -0.000249739 0.000088321 0.000518579 14 6 0.023374044 -0.001376767 0.004849171 15 1 0.000754213 0.000055066 0.000415992 16 1 0.001015084 0.000129198 -0.000057753 ------------------------------------------------------------------- Cartesian Forces: Max 0.030185478 RMS 0.008013881 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 = 0.000006363 at pt 33 Maximum DWI gradient std dev = 0.005027123 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.19919 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410738 0.031533 -0.284875 2 1 0 1.835575 0.003123 -1.272736 3 6 0 0.802325 -1.227674 0.226215 4 1 0 1.265032 -2.115292 -0.185898 5 1 0 0.829197 -1.285376 1.306860 6 6 0 1.165183 1.197121 0.290031 7 1 0 0.775915 1.267618 1.284771 8 1 0 1.421752 2.130024 -0.176712 9 6 0 -1.410681 0.030811 0.284898 10 1 0 -1.835295 0.002180 1.272850 11 6 0 -1.165868 1.196541 -0.290034 12 1 0 -1.422864 2.129285 0.176791 13 1 0 -0.776772 1.267282 -1.284827 14 6 0 -0.801698 -1.228088 -0.226247 15 1 0 -0.828602 -1.285820 -1.306888 16 1 0 -1.263934 -2.115927 0.185920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488953 2.197572 0.000000 4 H 2.154039 2.448350 1.082498 0.000000 5 H 2.146173 3.054070 1.082518 1.762679 0.000000 6 C 1.322653 2.077811 2.452625 3.347919 2.703631 7 H 2.096354 3.043464 2.710668 3.721047 2.553646 8 H 2.101305 2.428214 3.438048 4.248218 3.770552 9 C 2.878376 3.600718 2.546493 3.462202 2.791740 10 H 3.600570 4.467135 3.092738 4.027861 2.959472 11 C 2.827750 3.376183 3.164983 4.109545 3.562340 12 H 3.555700 4.152002 4.027789 5.037139 4.243672 13 H 2.704104 2.902172 3.316866 4.101026 3.976435 14 C 2.546558 3.092932 1.666617 2.249473 2.239088 15 H 2.791876 2.959794 2.239132 2.515541 3.095154 16 H 3.462240 4.028028 2.249455 2.556153 2.515456 6 7 8 9 10 6 C 0.000000 7 H 1.070517 0.000000 8 H 1.074236 1.815704 0.000000 9 C 2.827610 2.703820 3.555623 0.000000 10 H 3.375898 2.901705 4.151783 1.075717 0.000000 11 C 2.402140 2.501117 2.753182 1.322651 2.077796 12 H 2.753133 2.608586 2.866497 2.101292 2.428172 13 H 2.501257 3.002278 2.608783 2.096363 3.043462 14 C 3.164934 3.316714 4.027791 1.488945 2.197538 15 H 3.562348 3.976332 4.243745 2.146186 3.054083 16 H 4.109470 4.100834 5.037113 2.154023 2.448316 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070520 1.815713 0.000000 14 C 2.452655 3.438058 2.710735 0.000000 15 H 2.703674 3.770596 2.553723 1.082516 0.000000 16 H 3.347924 4.248196 3.721092 1.082498 1.762688 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): 4.5668177 3.9527207 2.4316964 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 231.3471622490 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000050 -0.000001 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657521358 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-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 -0.000249746 0.000339706 -0.001528743 2 1 0.000680804 -0.000392221 0.000203147 3 6 -0.017549544 -0.000371748 -0.003593711 4 1 -0.000875286 0.000098276 0.000058675 5 1 -0.000707872 0.000119387 -0.000314351 6 6 0.027696927 0.000181042 0.005595392 7 1 0.000558586 0.000205736 -0.000394960 8 1 0.003578293 -0.000177654 0.000856669 9 6 0.000237057 0.000340550 0.001528003 10 1 -0.000684151 -0.000392382 -0.000204294 11 6 -0.027690691 0.000162260 -0.005593866 12 1 -0.003578024 -0.000179334 -0.000857757 13 1 -0.000557006 0.000203993 0.000395413 14 6 0.017555587 -0.000357622 0.003596407 15 1 0.000709901 0.000121393 0.000314388 16 1 0.000875165 0.000098616 -0.000060412 ------------------------------------------------------------------- Cartesian Forces: Max 0.027696927 RMS 0.006886197 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 = 0.000004331 at pt 33 Maximum DWI gradient std dev = 0.004924794 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.51316 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410779 0.031601 -0.286228 2 1 0 1.843667 -0.001756 -1.270461 3 6 0 0.787468 -1.227648 0.223258 4 1 0 1.256059 -2.114422 -0.185059 5 1 0 0.821731 -1.283569 1.304150 6 6 0 1.191721 1.197166 0.295165 7 1 0 0.783326 1.270452 1.281998 8 1 0 1.464690 2.127773 -0.166983 9 6 0 -1.410733 0.030879 0.286250 10 1 0 -1.843423 -0.002700 1.270564 11 6 0 -1.192401 1.196568 -0.295166 12 1 0 -1.465800 2.127015 0.167051 13 1 0 -0.784165 1.270096 -1.282050 14 6 0 -0.786835 -1.228050 -0.223287 15 1 0 -0.821115 -1.283992 -1.304176 16 1 0 -1.254963 -2.115054 0.185063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.494590 2.202173 0.000000 4 H 2.153970 2.446781 1.082898 0.000000 5 H 2.146148 3.052216 1.082880 1.759744 0.000000 6 C 1.320813 2.076929 2.459332 3.346845 2.703515 7 H 2.094703 3.042677 2.713199 3.719288 2.554406 8 H 2.100254 2.428205 3.445253 4.247361 3.770264 9 C 2.879004 3.607705 2.533762 3.454885 2.783485 10 H 3.607577 4.477884 3.085277 4.023057 2.957160 11 C 2.851978 3.406595 3.172612 4.119433 3.572900 12 H 3.587608 4.189353 4.041552 5.051958 4.261206 13 H 2.709855 2.919460 3.312809 4.101325 3.973479 14 C 2.533810 3.085436 1.636409 2.227225 2.218926 15 H 2.783587 2.957419 2.218957 2.501337 3.082582 16 H 3.454913 4.023194 2.227212 2.538153 2.501275 6 7 8 9 10 6 C 0.000000 7 H 1.070512 0.000000 8 H 1.074301 1.816261 0.000000 9 C 2.851854 2.709603 3.587540 0.000000 10 H 3.406345 2.919051 4.189161 1.075743 0.000000 11 C 2.456120 2.529110 2.818458 1.320812 2.076917 12 H 2.818413 2.652429 2.949466 2.100244 2.428174 13 H 2.529239 3.005224 2.652609 2.094710 3.042676 14 C 3.172562 3.312673 4.041545 1.494583 2.202147 15 H 3.572890 3.973375 4.261250 2.146157 3.052230 16 H 4.119367 4.101163 5.051934 2.153958 2.446760 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070515 1.816268 0.000000 14 C 2.459354 3.445260 2.713249 0.000000 15 H 2.703541 3.770291 2.554451 1.082879 0.000000 16 H 3.346846 4.247344 3.719316 1.082899 1.759751 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): 4.5674141 3.9156116 2.4179318 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 231.1281714724 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000066 -0.000001 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661853835 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-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 0.000374830 -0.000127387 -0.001189188 2 1 0.000645708 -0.000435566 0.000206051 3 6 -0.011857274 0.000411704 -0.002236044 4 1 -0.000642637 0.000082372 0.000091687 5 1 -0.000564553 0.000179294 -0.000195763 6 6 0.024994096 -0.000073272 0.004771473 7 1 0.000793947 0.000285891 -0.000281145 8 1 0.003566719 -0.000318970 0.000843627 9 6 -0.000384359 -0.000127311 0.001188613 10 1 -0.000648299 -0.000435810 -0.000207036 11 6 -0.024988880 -0.000089578 -0.004770386 12 1 -0.003566504 -0.000320730 -0.000844497 13 1 -0.000792676 0.000284374 0.000281595 14 6 0.011861345 0.000421536 0.002238230 15 1 0.000565980 0.000180850 0.000195797 16 1 0.000642557 0.000082603 -0.000093015 ------------------------------------------------------------------- Cartesian Forces: Max 0.024994096 RMS 0.005811387 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 = 0.000002419 at pt 33 Maximum DWI gradient std dev = 0.005019512 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 2.82702 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411680 0.031234 -0.287404 2 1 0 1.852449 -0.007685 -1.267955 3 6 0 0.776374 -1.226868 0.221342 4 1 0 1.248967 -2.113478 -0.183482 5 1 0 0.815260 -1.280725 1.302424 6 6 0 1.219260 1.196922 0.300188 7 1 0 0.794707 1.274499 1.279917 8 1 0 1.512972 2.123926 -0.156581 9 6 0 -1.411643 0.030512 0.287425 10 1 0 -1.852237 -0.008633 1.268047 11 6 0 -1.219934 1.196306 -0.300188 12 1 0 -1.514080 2.123145 0.156638 13 1 0 -0.795530 1.274124 -1.279965 14 6 0 -0.775737 -1.227261 -0.221369 15 1 0 -0.814628 -1.281129 -1.302450 16 1 0 -1.247873 -2.114109 0.183471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498418 2.205074 0.000000 4 H 2.153384 2.444307 1.083192 0.000000 5 H 2.145811 3.050122 1.083121 1.757697 0.000000 6 C 1.319515 2.076314 2.465182 3.345679 2.703041 7 H 2.093528 3.042115 2.716202 3.718371 2.555406 8 H 2.099223 2.427790 3.451554 4.245706 3.769238 9 C 2.881247 3.615932 2.524439 3.449246 2.776449 10 H 3.615822 4.489544 3.080468 4.019301 2.955493 11 C 2.878011 3.438852 3.182611 4.130831 3.584141 12 H 3.623995 4.231243 4.058689 5.069427 4.280769 13 H 2.720612 2.941933 3.313573 4.105861 3.973743 14 C 2.524473 3.080596 1.614015 2.210486 2.203651 15 H 2.776520 2.955698 2.203673 2.490646 3.072768 16 H 3.449266 4.019410 2.210476 2.523661 2.490602 6 7 8 9 10 6 C 0.000000 7 H 1.070575 0.000000 8 H 1.074357 1.816854 0.000000 9 C 2.877903 2.720390 3.623934 0.000000 10 H 3.438634 2.941578 4.231076 1.075767 0.000000 11 C 2.511995 2.561567 2.889616 1.319513 2.076306 12 H 2.889575 2.704155 3.043215 2.099216 2.427768 13 H 2.561683 3.013610 2.704318 2.093532 3.042114 14 C 3.182562 3.313451 4.058675 1.498413 2.205054 15 H 3.584116 3.973640 4.280788 2.145817 3.050136 16 H 4.130774 4.105726 5.069402 2.153376 2.444297 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070578 1.816860 0.000000 14 C 2.465198 3.451559 2.716237 0.000000 15 H 2.703051 3.769251 2.555424 1.083121 0.000000 16 H 3.345677 4.245692 3.718384 1.083193 1.757702 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): 4.5705533 3.8676614 2.4008918 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 230.8132249187 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000080 -0.000001 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665597408 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-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 0.001195044 -0.000347474 -0.000839082 2 1 0.000594346 -0.000436771 0.000190789 3 6 -0.007279135 0.000916980 -0.001077914 4 1 -0.000406287 0.000074722 0.000137920 5 1 -0.000400503 0.000225236 -0.000091602 6 6 0.022302170 -0.000309753 0.003909450 7 1 0.000948964 0.000322366 -0.000183987 8 1 0.003346090 -0.000440072 0.000775089 9 6 -0.001201982 -0.000348176 0.000838628 10 1 -0.000596287 -0.000437070 -0.000191614 11 6 -0.022297838 -0.000323770 -0.003908667 12 1 -0.003345891 -0.000441798 -0.000775778 13 1 -0.000947958 0.000321080 0.000184405 14 6 0.007281601 0.000923294 0.001079594 15 1 0.000401432 0.000226357 0.000091643 16 1 0.000406233 0.000074849 -0.000138873 ------------------------------------------------------------------- Cartesian Forces: Max 0.022302170 RMS 0.004932742 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 = 0.000000845 at pt 33 Maximum DWI gradient std dev = 0.005241501 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.14087 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413825 0.030576 -0.288328 2 1 0 1.861691 -0.014298 -1.265428 3 6 0 0.768761 -1.225450 0.220469 4 1 0 1.244061 -2.112440 -0.180927 5 1 0 0.810115 -1.276856 1.301741 6 6 0 1.247398 1.196354 0.304913 7 1 0 0.809762 1.279399 1.278547 8 1 0 1.564127 2.118531 -0.146261 9 6 0 -1.413796 0.029853 0.288348 10 1 0 -1.861507 -0.015251 1.265510 11 6 0 -1.248067 1.195720 -0.304911 12 1 0 -1.565234 2.117724 0.146309 13 1 0 -0.810571 1.279006 -1.278590 14 6 0 -0.768122 -1.225836 -0.220494 15 1 0 -0.809471 -1.277245 -1.301765 16 1 0 -1.242968 -2.113070 0.180903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500860 2.206643 0.000000 4 H 2.152411 2.441272 1.083412 0.000000 5 H 2.145265 3.047986 1.083283 1.756364 0.000000 6 C 1.318586 2.075814 2.470092 3.344274 2.702156 7 H 2.092737 3.041713 2.719463 3.717964 2.556360 8 H 2.098173 2.426940 3.456776 4.243202 3.767478 9 C 2.885826 3.625601 2.518719 3.445845 2.771323 10 H 3.625508 4.501982 3.078148 4.016831 2.954745 11 C 2.905771 3.472367 3.194633 4.143670 3.595980 12 H 3.663316 4.275784 4.077970 5.088567 4.301217 13 H 2.736262 2.968803 3.318699 4.114400 3.977079 14 C 2.518742 3.078250 1.598892 2.199207 2.193315 15 H 2.771371 2.954905 2.193330 2.484115 3.066154 16 H 3.445859 4.016917 2.199201 2.513212 2.484085 6 7 8 9 10 6 C 0.000000 7 H 1.070694 0.000000 8 H 1.074376 1.817495 0.000000 9 C 2.905676 2.736068 3.663261 0.000000 10 H 3.472179 2.968496 4.275639 1.075790 0.000000 11 C 2.568897 2.597885 2.963981 1.318585 2.075809 12 H 2.963946 2.761405 3.143007 2.098168 2.426926 13 H 2.597989 3.027281 2.761551 2.092739 3.041712 14 C 3.194585 3.318591 4.077951 1.500857 2.206629 15 H 3.595945 3.976978 4.301215 2.145268 3.048000 16 H 4.143620 4.114288 5.088542 2.152405 2.441271 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070696 1.817499 0.000000 14 C 2.470103 3.456779 2.719485 0.000000 15 H 2.702155 3.767480 2.556356 1.083282 0.000000 16 H 3.344269 4.243191 3.717965 1.083412 1.756368 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): 4.5761966 3.8103980 2.3809244 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 230.4049850606 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000090 -0.000001 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668851570 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-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 0.002009193 -0.000433741 -0.000530702 2 1 0.000538550 -0.000412023 0.000163471 3 6 -0.004244974 0.001198364 -0.000275543 4 1 -0.000234506 0.000068398 0.000180589 5 1 -0.000275197 0.000253709 -0.000019410 6 6 0.019769617 -0.000478916 0.003106886 7 1 0.001027690 0.000320238 -0.000108889 8 1 0.002995473 -0.000510164 0.000669716 9 6 -0.002014102 -0.000435095 0.000530296 10 1 -0.000539960 -0.000412346 -0.000164140 11 6 -0.019766058 -0.000490911 -0.003106291 12 1 -0.002995276 -0.000511770 -0.000670248 13 1 -0.001026903 0.000319168 0.000109256 14 6 0.004246237 0.001202175 0.000276777 15 1 0.000275749 0.000254459 0.000019457 16 1 0.000234469 0.000068456 -0.000181226 ------------------------------------------------------------------- Cartesian Forces: Max 0.019769617 RMS 0.004263629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005688547 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.45484 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417381 0.029715 -0.288975 2 1 0 1.871204 -0.021317 -1.263049 3 6 0 0.763682 -1.223508 0.220449 4 1 0 1.240818 -2.111358 -0.177331 5 1 0 0.805968 -1.272065 1.301933 6 6 0 1.275771 1.195488 0.309207 7 1 0 0.827918 1.284725 1.277815 8 1 0 1.615842 2.111899 -0.136640 9 6 0 -1.417358 0.028990 0.288995 10 1 0 -1.871042 -0.022276 1.263122 11 6 0 -1.276435 1.194837 -0.309204 12 1 0 -1.616947 2.111066 0.136682 13 1 0 -0.828714 1.284314 -1.277853 14 6 0 -0.763042 -1.223890 -0.220472 15 1 0 -0.805317 -1.272443 -1.301957 16 1 0 -1.239725 -2.111988 0.177299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502465 2.207405 0.000000 4 H 2.151240 2.438123 1.083589 0.000000 5 H 2.144632 3.046020 1.083399 1.755486 0.000000 6 C 1.317916 2.075366 2.474198 3.342630 2.700933 7 H 2.092212 3.041412 2.722753 3.717704 2.556998 8 H 2.097161 2.425823 3.461016 4.240071 3.765183 9 C 2.893059 3.636758 2.516026 3.444481 2.768025 10 H 3.636679 4.515080 3.077645 4.015326 2.954634 11 C 2.935057 3.506634 3.207960 4.157509 3.608015 12 H 3.704099 4.321285 4.098023 5.108257 4.321331 13 H 2.756236 2.999075 3.327132 4.126100 3.982782 14 C 2.516041 3.077727 1.589119 2.192012 2.186740 15 H 2.768056 2.954758 2.186749 2.480973 3.062104 16 H 3.444490 4.015394 2.192008 2.505765 2.480954 6 7 8 9 10 6 C 0.000000 7 H 1.070859 0.000000 8 H 1.074354 1.818165 0.000000 9 C 2.934973 2.756066 3.704048 0.000000 10 H 3.506471 2.998809 4.321157 1.075817 0.000000 11 C 2.626059 2.637235 3.039087 1.317915 2.075363 12 H 3.039057 2.821771 3.244323 2.097158 2.425815 13 H 2.637329 3.045631 2.821900 2.092212 3.041411 14 C 3.207913 3.327036 4.098000 1.502462 2.207395 15 H 3.607972 3.982686 4.321313 2.144633 3.046033 16 H 4.157465 4.126008 5.108233 2.151236 2.438128 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070860 1.818169 0.000000 14 C 2.474204 3.461017 2.722766 0.000000 15 H 2.700923 3.765177 2.556978 1.083399 0.000000 16 H 3.342622 4.240062 3.717696 1.083590 1.755489 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): 4.5841275 3.7466692 2.3588026 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 229.9256316021 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671704232 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-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 0.002638911 -0.000471767 -0.000288612 2 1 0.000483527 -0.000378787 0.000133257 3 6 -0.002515671 0.001347722 0.000210322 4 1 -0.000140105 0.000060780 0.000212300 5 1 -0.000203734 0.000267545 0.000023256 6 6 0.017460326 -0.000587758 0.002416372 7 1 0.001045472 0.000294103 -0.000056917 8 1 0.002602408 -0.000525837 0.000549856 9 6 -0.002642305 -0.000473566 0.000288194 10 1 -0.000484523 -0.000379108 -0.000133783 11 6 -0.017457423 -0.000598015 -0.002415888 12 1 -0.002602210 -0.000527277 -0.000550250 13 1 -0.001044865 0.000293221 0.000057227 14 6 0.002516092 0.001349924 -0.000209434 15 1 0.000204021 0.000268014 -0.000023208 16 1 0.000140080 0.000060807 -0.000212693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017460326 RMS 0.003739350 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006126858 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 3.76896 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422283 0.028676 -0.289362 2 1 0 1.880845 -0.028640 -1.260902 3 6 0 0.760148 -1.221104 0.221083 4 1 0 1.238456 -2.110292 -0.172704 5 1 0 0.802241 -1.266439 1.302807 6 6 0 1.304177 1.194361 0.313016 7 1 0 0.848578 1.290156 1.277595 8 1 0 1.666687 2.104390 -0.128076 9 6 0 -1.422264 0.027948 0.289380 10 1 0 -1.880701 -0.029605 1.260966 11 6 0 -1.304836 1.193693 -0.313013 12 1 0 -1.667790 2.103530 0.128112 13 1 0 -0.849362 1.289729 -1.277629 14 6 0 -0.759507 -1.221482 -0.221105 15 1 0 -0.801586 -1.266810 -1.302830 16 1 0 -1.237363 -2.110922 0.172666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.503637 2.207761 0.000000 4 H 2.150020 2.435183 1.083745 0.000000 5 H 2.144009 3.044362 1.083492 1.754852 0.000000 6 C 1.317433 2.074968 2.477678 3.340804 2.699475 7 H 2.091847 3.041178 2.725887 3.717313 2.557139 8 H 2.096268 2.424660 3.464482 4.236617 3.762604 9 C 2.902825 3.649261 2.515495 3.444564 2.766026 10 H 3.649193 4.528691 3.078166 4.014200 2.954604 11 C 2.965637 3.541349 3.221903 4.171850 3.619793 12 H 3.745378 4.366728 4.117853 5.127675 4.340237 13 H 2.779802 3.031898 3.337804 4.140046 3.990042 14 C 2.515504 3.078231 1.582682 2.187277 2.182519 15 H 2.766043 2.954701 2.182524 2.480003 3.059674 16 H 3.444570 4.014254 2.187274 2.499792 2.479991 6 7 8 9 10 6 C 0.000000 7 H 1.071055 0.000000 8 H 1.074304 1.818843 0.000000 9 C 2.965562 2.779651 3.745331 0.000000 10 H 3.541207 3.031667 4.366616 1.075851 0.000000 11 C 2.683069 2.678905 3.113442 1.317432 2.074967 12 H 3.113417 2.883573 3.344304 2.096266 2.424656 13 H 2.678988 3.067926 2.883687 2.091847 3.041178 14 C 3.221859 3.337719 4.117827 1.503635 2.207755 15 H 3.619746 3.989951 4.340209 2.144009 3.044374 16 H 4.171812 4.139969 5.127651 2.150017 2.435192 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071057 1.818846 0.000000 14 C 2.477681 3.464482 2.725894 0.000000 15 H 2.699458 3.762592 2.557110 1.083492 0.000000 16 H 3.340795 4.236609 3.717300 1.083745 1.754854 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): 4.5941757 3.6792093 2.3353347 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 229.4024011269 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674216275 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.05D-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 0.003010219 -0.000498330 -0.000112023 2 1 0.000428949 -0.000346820 0.000106084 3 6 -0.001606126 0.001429340 0.000499009 4 1 -0.000098909 0.000053082 0.000234637 5 1 -0.000172134 0.000272896 0.000047455 6 6 0.015382409 -0.000657467 0.001846336 7 1 0.001021702 0.000258438 -0.000024068 8 1 0.002225584 -0.000505342 0.000433686 9 6 -0.003012522 -0.000500365 0.000111568 10 1 -0.000429632 -0.000347121 -0.000106488 11 6 -0.015380041 -0.000666251 -0.001845922 12 1 -0.002225383 -0.000506599 -0.000433962 13 1 -0.001021243 0.000257709 0.000024320 14 6 0.001605992 0.001430561 -0.000498370 15 1 0.000172244 0.000273170 -0.000047410 16 1 0.000098893 0.000053100 -0.000234854 ------------------------------------------------------------------- Cartesian Forces: Max 0.015382409 RMS 0.003301699 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 = 0.006327296 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.08314 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428323 0.027452 -0.289517 2 1 0 1.890453 -0.036275 -1.259011 3 6 0 0.757459 -1.218256 0.222261 4 1 0 1.236393 -2.109270 -0.167013 5 1 0 0.798435 -1.259986 1.304253 6 6 0 1.332522 1.192994 0.316332 7 1 0 0.871264 1.295515 1.277767 8 1 0 1.716020 2.096268 -0.120729 9 6 0 -1.428308 0.026720 0.289534 10 1 0 -1.890322 -0.037247 1.259068 11 6 0 -1.333178 1.192310 -0.316328 12 1 0 -1.717121 2.095382 0.120760 13 1 0 -0.872039 1.295073 -1.277795 14 6 0 -0.756819 -1.218633 -0.222282 15 1 0 -0.797778 -1.260353 -1.304275 16 1 0 -1.235301 -2.109899 0.166971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504580 2.207922 0.000000 4 H 2.148819 2.432603 1.083890 0.000000 5 H 2.143446 3.043073 1.083572 1.754341 0.000000 6 C 1.317087 2.074631 2.480660 3.338833 2.697842 7 H 2.091573 3.040995 2.728753 3.716620 2.556677 8 H 2.095533 2.423604 3.467355 4.233052 3.759918 9 C 2.914728 3.662803 2.516360 3.445506 2.764715 10 H 3.662746 4.542574 3.079041 4.012895 2.954073 11 C 2.997248 3.576292 3.235995 4.186336 3.630951 12 H 3.786618 4.411611 4.136912 5.146372 4.357427 13 H 2.806282 3.066627 3.349963 4.155583 3.998223 14 C 2.516365 3.079094 1.578181 2.183845 2.179640 15 H 2.764724 2.954150 2.179643 2.480298 3.058155 16 H 3.445510 4.012938 2.183844 2.494156 2.480290 6 7 8 9 10 6 C 0.000000 7 H 1.071273 0.000000 8 H 1.074243 1.819507 0.000000 9 C 2.997181 2.806149 3.786574 0.000000 10 H 3.576167 3.066426 4.411511 1.075892 0.000000 11 C 2.739747 2.722380 3.186378 1.317087 2.074630 12 H 3.186357 2.945876 3.441623 2.095533 2.423602 13 H 2.722454 3.093542 2.945975 2.091572 3.040995 14 C 3.235953 3.349887 4.136885 1.504579 2.207917 15 H 3.630903 3.998137 4.357392 2.143444 3.043085 16 H 4.186302 4.155518 5.146349 2.148817 2.432614 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.071274 1.819510 0.000000 14 C 2.480661 3.467355 2.728754 0.000000 15 H 2.697822 3.759903 2.556641 1.083572 0.000000 16 H 3.338823 4.233045 3.716603 1.083890 1.754343 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): 4.6062592 3.6100582 2.3111740 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 228.8580460325 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676431119 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-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 0.003137832 -0.000519161 0.000011603 2 1 0.000373144 -0.000318365 0.000083384 3 6 -0.001130045 0.001468096 0.000687820 4 1 -0.000083305 0.000046961 0.000251935 5 1 -0.000162302 0.000274738 0.000062114 6 6 0.013524001 -0.000700985 0.001384565 7 1 0.000973494 0.000222286 -0.000004436 8 1 0.001890537 -0.000468175 0.000330722 9 6 -0.003139375 -0.000521260 -0.000012086 10 1 -0.000373599 -0.000318634 -0.000083691 11 6 -0.013522058 -0.000708524 -0.001384204 12 1 -0.001890334 -0.000469255 -0.000330904 13 1 -0.000973153 0.000221677 0.000004638 14 6 0.001129566 0.001468734 -0.000687351 15 1 0.000162299 0.000274887 -0.000062074 16 1 0.000083296 0.000046978 -0.000252034 ------------------------------------------------------------------- Cartesian Forces: Max 0.013524001 RMS 0.002920034 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 = 0.006338330 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.39737 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435234 0.026031 -0.289472 2 1 0 1.899814 -0.044258 -1.257392 3 6 0 0.755208 -1.214977 0.223959 4 1 0 1.234342 -2.108290 -0.160151 5 1 0 0.794201 -1.252645 1.306246 6 6 0 1.360763 1.191401 0.319166 7 1 0 0.895648 1.300736 1.278244 8 1 0 1.763653 2.087688 -0.114661 9 6 0 -1.435222 0.025295 0.289488 10 1 0 -1.899694 -0.045236 1.257442 11 6 0 -1.361414 1.190701 -0.319161 12 1 0 -1.764751 2.086776 0.114690 13 1 0 -0.896415 1.300279 -1.278269 14 6 0 -0.754569 -1.215353 -0.223979 15 1 0 -0.793546 -1.253009 -1.306267 16 1 0 -1.233250 -2.108919 0.160107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505373 2.207965 0.000000 4 H 2.147652 2.430436 1.084028 0.000000 5 H 2.142955 3.042174 1.083644 1.753902 0.000000 6 C 1.316842 2.074358 2.483227 3.336718 2.696049 7 H 2.091354 3.040857 2.731310 3.715529 2.555550 8 H 2.094958 2.422719 3.469759 4.229477 3.757212 9 C 2.928261 3.676974 2.518045 3.446872 2.763559 10 H 3.676924 4.556386 3.079754 4.010977 2.952506 11 C 3.029616 3.611233 3.249978 4.200782 3.641231 12 H 3.827521 4.455665 4.154962 5.164172 4.372617 13 H 2.835139 3.102759 3.363192 4.172368 4.006910 14 C 2.518048 3.079798 1.574826 2.181095 2.177538 15 H 2.763562 2.952568 2.177540 2.481414 3.057150 16 H 3.446874 4.011012 2.181095 2.488287 2.481410 6 7 8 9 10 6 C 0.000000 7 H 1.071502 0.000000 8 H 1.074178 1.820141 0.000000 9 C 3.029556 2.835021 3.827480 0.000000 10 H 3.611123 3.102581 4.455575 1.075939 0.000000 11 C 2.796016 2.767334 3.257676 1.316841 2.074358 12 H 3.257659 3.008229 3.535850 2.094958 2.422719 13 H 2.767400 3.122059 3.008315 2.091353 3.040857 14 C 3.249939 3.363124 4.154934 1.505372 2.207962 15 H 3.641183 4.006831 4.372580 2.142952 3.042184 16 H 4.200751 4.172312 5.164150 2.147651 2.430448 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071503 1.820143 0.000000 14 C 2.483227 3.469758 2.731309 0.000000 15 H 2.696029 3.757196 2.555513 1.083644 0.000000 16 H 3.336707 4.229470 3.715510 1.084028 1.753903 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): 4.6203087 3.5406065 2.2867958 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 228.3085684824 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678383590 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003076453 -0.000530343 0.000096905 2 1 0.000315530 -0.000292450 0.000064440 3 6 -0.000867865 0.001469935 0.000828492 4 1 -0.000076574 0.000042958 0.000266996 5 1 -0.000162321 0.000275249 0.000071680 6 6 0.011869224 -0.000723870 0.001014305 7 1 0.000913371 0.000189550 0.000007021 8 1 0.001602240 -0.000426127 0.000243498 9 6 -0.003077475 -0.000532383 -0.000097392 10 1 -0.000315823 -0.000292681 -0.000064673 11 6 -0.011867612 -0.000730362 -0.001013991 12 1 -0.001602037 -0.000427044 -0.000243610 13 1 -0.000913122 0.000189030 -0.000006862 14 6 0.000867193 0.001470238 -0.000828140 15 1 0.000162249 0.000275325 -0.000071647 16 1 0.000076568 0.000042975 -0.000267022 ------------------------------------------------------------------- Cartesian Forces: Max 0.011869224 RMS 0.002580614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006284254 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.71160 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442748 0.024410 -0.289250 2 1 0 1.908661 -0.052602 -1.256072 3 6 0 0.753168 -1.211289 0.226205 4 1 0 1.232214 -2.107342 -0.151963 5 1 0 0.789307 -1.244327 1.308810 6 6 0 1.388873 1.189593 0.321537 7 1 0 0.921534 1.305809 1.278984 8 1 0 1.809590 2.078738 -0.109902 9 6 0 -1.442737 0.023670 0.289265 10 1 0 -1.908548 -0.053586 1.256117 11 6 0 -1.389520 1.188878 -0.321531 12 1 0 -1.810684 2.077801 0.109929 13 1 0 -0.922295 1.305337 -1.279005 14 6 0 -0.752531 -1.211665 -0.226225 15 1 0 -0.788654 -1.244689 -1.308830 16 1 0 -1.231122 -2.107971 0.151919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506044 2.207910 0.000000 4 H 2.146519 2.428703 1.084162 0.000000 5 H 2.142539 3.041674 1.083711 1.753516 0.000000 6 C 1.316668 2.074145 2.485447 3.334446 2.694096 7 H 2.091173 3.040758 2.733583 3.713992 2.553736 8 H 2.094517 2.422010 3.471783 4.225920 3.754528 9 C 2.942908 3.691308 2.520139 3.448371 2.762120 10 H 3.691264 4.569702 3.079891 4.008116 2.949417 11 C 3.062478 3.645907 3.263729 4.215129 3.650450 12 H 3.867890 4.498677 4.171927 5.181046 4.385636 13 H 2.865975 3.139877 3.377313 4.190288 4.015862 14 C 2.520140 3.079928 1.572203 2.178754 2.175928 15 H 2.762121 2.949468 2.175929 2.483228 3.056468 16 H 3.448371 4.008145 2.178753 2.482010 2.483226 6 7 8 9 10 6 C 0.000000 7 H 1.071736 0.000000 8 H 1.074114 1.820733 0.000000 9 C 3.062423 2.865869 3.867851 0.000000 10 H 3.645809 3.139720 4.498596 1.075989 0.000000 11 C 2.851842 2.813591 3.327303 1.316668 2.074146 12 H 3.327289 3.070452 3.626942 2.094517 2.422011 13 H 2.813650 3.153254 3.070528 2.091172 3.040758 14 C 3.263693 3.377250 4.171900 1.506043 2.207908 15 H 3.650404 4.015789 4.385598 2.142537 3.041684 16 H 4.215101 4.190239 5.181025 2.146518 2.428715 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071736 1.820734 0.000000 14 C 2.485446 3.471782 2.733581 0.000000 15 H 2.694076 3.754512 2.553699 1.083711 0.000000 16 H 3.334435 4.225914 3.713973 1.084162 1.753517 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): 4.6362159 3.4717950 2.2625359 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 227.7644434262 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000121 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680103680 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002886425 -0.000528681 0.000156440 2 1 0.000256969 -0.000267766 0.000048402 3 6 -0.000713519 0.001438558 0.000940938 4 1 -0.000071835 0.000040956 0.000280354 5 1 -0.000165975 0.000274602 0.000077586 6 6 0.010401415 -0.000729893 0.000720005 7 1 0.000849343 0.000161090 0.000013649 8 1 0.001357018 -0.000384489 0.000171134 9 6 -0.002887097 -0.000530585 -0.000156901 10 1 -0.000257151 -0.000267958 -0.000048577 11 6 -0.010400062 -0.000735503 -0.000719737 12 1 -0.001356819 -0.000385262 -0.000171199 13 1 -0.000849162 0.000160636 -0.000013526 14 6 0.000712757 0.001438682 -0.000940669 15 1 0.000165864 0.000274641 -0.000077560 16 1 0.000071829 0.000040972 -0.000280340 ------------------------------------------------------------------- Cartesian Forces: Max 0.010401415 RMS 0.002276993 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 = 0.006254056 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.02585 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450614 0.022595 -0.288864 2 1 0 1.916699 -0.061293 -1.255089 3 6 0 0.751203 -1.207224 0.229044 4 1 0 1.230015 -2.106413 -0.142290 5 1 0 0.783585 -1.234945 1.311979 6 6 0 1.416837 1.187583 0.323469 7 1 0 0.948822 1.310744 1.279977 8 1 0 1.853889 2.069470 -0.106471 9 6 0 -1.450605 0.021849 0.288877 10 1 0 -1.916591 -0.062283 1.255129 11 6 0 -1.417481 1.186852 -0.323462 12 1 0 -1.854979 2.068509 0.106497 13 1 0 -0.949577 1.310257 -1.279995 14 6 0 -0.750569 -1.207599 -0.229062 15 1 0 -0.782936 -1.235306 -1.311999 16 1 0 -1.228923 -2.107041 0.142247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506605 2.207756 0.000000 4 H 2.145419 2.427421 1.084292 0.000000 5 H 2.142203 3.041587 1.083775 1.753184 0.000000 6 C 1.316544 2.073981 2.487385 3.332002 2.691989 7 H 2.091025 3.040696 2.735630 3.711990 2.551246 8 H 2.094181 2.421450 3.473501 4.222381 3.751895 9 C 2.958185 3.705331 2.522332 3.449801 2.760050 10 H 3.705292 4.582064 3.079102 4.004045 2.944371 11 C 3.095587 3.680020 3.277202 4.229379 3.658478 12 H 3.907559 4.540432 4.187795 5.197023 4.396364 13 H 2.898505 3.177626 3.392279 4.209350 4.024951 14 C 2.522332 3.079134 1.570089 2.176719 2.174669 15 H 2.760049 2.944414 2.174669 2.485763 3.056019 16 H 3.449801 4.004069 2.176719 2.475346 2.485762 6 7 8 9 10 6 C 0.000000 7 H 1.071968 0.000000 8 H 1.074052 1.821278 0.000000 9 C 3.095538 2.898409 3.907523 0.000000 10 H 3.679932 3.177485 4.540358 1.076041 0.000000 11 C 2.907212 2.861076 3.395285 1.316544 2.073982 12 H 3.395274 3.132501 3.714977 2.094181 2.421451 13 H 2.861129 3.187064 3.132569 2.091024 3.040696 14 C 3.277168 3.392223 4.187769 1.506604 2.207755 15 H 3.658435 4.024885 4.396327 2.142201 3.041595 16 H 4.229354 4.209306 5.197003 2.145418 2.427433 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071969 1.821279 0.000000 14 C 2.487384 3.473500 2.735628 0.000000 15 H 2.691970 3.751880 2.551213 1.083774 0.000000 16 H 3.331992 4.222374 3.711972 1.084292 1.753185 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): 4.6538349 3.4042787 2.2386365 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 227.2325654778 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000111 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681618013 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= 4.98D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.07D-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 0.002619461 -0.000513660 0.000199192 2 1 0.000199303 -0.000243512 0.000034970 3 6 -0.000617381 0.001380201 0.001029508 4 1 -0.000067325 0.000040770 0.000291177 5 1 -0.000170061 0.000272188 0.000079904 6 6 0.009103469 -0.000723285 0.000488719 7 1 0.000785877 0.000136427 0.000017255 8 1 0.001149065 -0.000345273 0.000111896 9 6 -0.002619899 -0.000515381 -0.000199606 10 1 -0.000199413 -0.000243666 -0.000035102 11 6 -0.009102319 -0.000728148 -0.000488494 12 1 -0.001148875 -0.000345924 -0.000111931 13 1 -0.000785743 0.000136022 -0.000017160 14 6 0.000616596 0.001380244 -0.001029299 15 1 0.000169930 0.000272214 -0.000079885 16 1 0.000067317 0.000040784 -0.000291143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103469 RMS 0.002005511 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 = 0.006310036 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.34010 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458612 0.020599 -0.288318 2 1 0 1.923640 -0.070289 -1.254482 3 6 0 0.749224 -1.202818 0.232512 4 1 0 1.227775 -2.105483 -0.131009 5 1 0 0.776921 -1.224445 1.315777 6 6 0 1.444640 1.185378 0.324989 7 1 0 0.977466 1.315547 1.281236 8 1 0 1.896616 2.059920 -0.104381 9 6 0 -1.458604 0.019849 0.288330 10 1 0 -1.923537 -0.071285 1.254517 11 6 0 -1.445281 1.184633 -0.324982 12 1 0 -1.897700 2.058935 0.104406 13 1 0 -0.978218 1.315045 -1.281251 14 6 0 -0.748592 -1.203193 -0.232530 15 1 0 -0.776278 -1.224805 -1.315796 16 1 0 -1.226683 -2.106112 0.130968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507065 2.207493 0.000000 4 H 2.144356 2.426610 1.084418 0.000000 5 H 2.141953 3.041919 1.083835 1.752908 0.000000 6 C 1.316454 2.073854 2.489103 3.329375 2.689751 7 H 2.090907 3.040666 2.737531 3.709520 2.548131 8 H 2.093921 2.421002 3.474976 4.218843 3.749348 9 C 2.973664 3.718598 2.524388 3.451016 2.757079 10 H 3.718563 4.593021 3.077095 3.998551 2.937006 11 C 3.128724 3.713277 3.290375 4.243550 3.665232 12 H 3.946375 4.580700 4.202577 5.212139 4.404725 13 H 2.932515 3.215688 3.408103 4.229595 4.034114 14 C 2.524387 3.077123 1.568349 2.174962 2.173683 15 H 2.757078 2.937044 2.173683 2.489084 3.055749 16 H 3.451016 3.998572 2.174962 2.468399 2.489084 6 7 8 9 10 6 C 0.000000 7 H 1.072196 0.000000 8 H 1.073994 1.821774 0.000000 9 C 3.128679 2.932428 3.946341 0.000000 10 H 3.713198 3.215561 4.580633 1.076096 0.000000 11 C 2.962112 2.909773 3.461656 1.316454 2.073854 12 H 3.461647 3.194392 3.800056 2.093922 2.421004 13 H 2.909821 3.223514 3.194453 2.090906 3.040666 14 C 3.290345 3.408052 4.202553 1.507064 2.207491 15 H 3.665193 4.034053 4.404691 2.141950 3.041926 16 H 4.243527 4.229555 5.212120 2.144355 2.426621 11 12 13 14 15 11 C 0.000000 12 H 1.073994 0.000000 13 H 1.072197 1.821775 0.000000 14 C 2.489103 3.474975 2.737529 0.000000 15 H 2.689734 3.749335 2.548100 1.083835 0.000000 16 H 3.329365 4.218837 3.709502 1.084419 1.752909 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): 4.6730101 3.3385230 2.2152784 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 226.7177020560 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682950503 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.002315815 -0.000486383 0.000230517 2 1 0.000144772 -0.000219354 0.000024321 3 6 -0.000554169 0.001302433 0.001092531 4 1 -0.000063128 0.000042274 0.000298194 5 1 -0.000172690 0.000267330 0.000078330 6 6 0.007958382 -0.000708386 0.000310149 7 1 0.000724994 0.000114691 0.000018575 8 1 0.000972870 -0.000309244 0.000064313 9 6 -0.002316100 -0.000487903 -0.000230872 10 1 -0.000144836 -0.000219472 -0.000024419 11 6 -0.007957392 -0.000712613 -0.000309965 12 1 -0.000972693 -0.000309790 -0.000064332 13 1 -0.000724893 0.000114325 -0.000018503 14 6 0.000553403 0.001302452 -0.001092368 15 1 0.000172550 0.000267356 -0.000078318 16 1 0.000063117 0.000042286 -0.000298154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007958382 RMS 0.001763479 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 = 0.006520034 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.65434 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466556 0.018445 -0.287615 2 1 0 1.929244 -0.079523 -1.254275 3 6 0 0.747170 -1.198108 0.236627 4 1 0 1.225521 -2.104530 -0.118064 5 1 0 0.769257 -1.212811 1.320195 6 6 0 1.472266 1.182986 0.326130 7 1 0 1.007437 1.320209 1.282782 8 1 0 1.937832 2.050113 -0.103616 9 6 0 -1.466548 0.017689 0.287626 10 1 0 -1.929143 -0.080523 1.254306 11 6 0 -1.472903 1.182225 -0.326122 12 1 0 -1.938911 2.049106 0.103641 13 1 0 -1.008185 1.319692 -1.282793 14 6 0 -0.746541 -1.198483 -0.236644 15 1 0 -0.768620 -1.213170 -1.320213 16 1 0 -1.224429 -2.105158 0.118025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507430 2.207107 0.000000 4 H 2.143331 2.426285 1.084540 0.000000 5 H 2.141791 3.042664 1.083893 1.752692 0.000000 6 C 1.316386 2.073749 2.490659 3.326553 2.687420 7 H 2.090820 3.040664 2.739362 3.706585 2.544469 8 H 2.093713 2.420627 3.476260 4.215289 3.746929 9 C 2.988980 3.730726 2.526126 3.451903 2.753026 10 H 3.730695 4.602187 3.073649 3.991480 2.927077 11 C 3.161691 3.745408 3.303240 4.257645 3.670673 12 H 3.984203 4.619267 4.216292 5.226422 4.410701 13 H 2.967822 3.253784 3.424796 4.251040 4.043318 14 C 2.526125 3.073674 1.566894 2.173479 2.172923 15 H 2.753025 2.927111 2.172923 2.493247 3.055621 16 H 3.451903 3.991499 2.173479 2.461299 2.493247 6 7 8 9 10 6 C 0.000000 7 H 1.072417 0.000000 8 H 1.073938 1.822222 0.000000 9 C 3.161650 2.967744 3.984172 0.000000 10 H 3.745337 3.253669 4.619205 1.076155 0.000000 11 C 3.016531 2.959679 3.526451 1.316386 2.073750 12 H 3.526443 3.256169 3.882280 2.093713 2.420629 13 H 2.959723 3.262654 3.256224 2.090819 3.040664 14 C 3.303212 3.424749 4.216270 1.507430 2.207106 15 H 3.670637 4.043263 4.410670 2.141789 3.042671 16 H 4.257624 4.251003 5.226404 2.143330 2.426294 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072418 1.822223 0.000000 14 C 2.490658 3.476259 2.739360 0.000000 15 H 2.687405 3.746917 2.544442 1.083893 0.000000 16 H 3.326544 4.215282 3.706569 1.084540 1.752693 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): 4.6936018 3.2748473 2.1925946 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 226.2232191466 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684122598 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= 4.94D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.04D-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 0.002005404 -0.000448493 0.000252976 2 1 0.000095532 -0.000195232 0.000016782 3 6 -0.000509123 0.001212318 0.001126735 4 1 -0.000059693 0.000045300 0.000300192 5 1 -0.000172597 0.000259506 0.000072690 6 6 0.006949805 -0.000688821 0.000176218 7 1 0.000667222 0.000095054 0.000017803 8 1 0.000823718 -0.000276728 0.000027376 9 6 -0.002005590 -0.000449810 -0.000253270 10 1 -0.000095568 -0.000195318 -0.000016855 11 6 -0.006948945 -0.000692498 -0.000176070 12 1 -0.000823556 -0.000277187 -0.000027388 13 1 -0.000667143 0.000094719 -0.000017748 14 6 0.000508399 0.001212342 -0.001126607 15 1 0.000172456 0.000259538 -0.000072683 16 1 0.000059677 0.000045311 -0.000300154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949805 RMS 0.001548435 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 = 0.006978593 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.96859 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474301 0.016161 -0.286755 2 1 0 1.933348 -0.088903 -1.254475 3 6 0 0.745000 -1.193130 0.241370 4 1 0 1.223265 -2.103521 -0.103493 5 1 0 0.760598 -1.200080 1.325183 6 6 0 1.499699 1.180404 0.326937 7 1 0 1.038688 1.324700 1.284632 8 1 0 1.977615 2.040068 -0.104116 9 6 0 -1.474294 0.015400 0.286764 10 1 0 -1.933247 -0.089907 1.254502 11 6 0 -1.500333 1.179628 -0.326928 12 1 0 -1.978688 2.039040 0.104141 13 1 0 -1.039432 1.324167 -1.284640 14 6 0 -0.744374 -1.193505 -0.241387 15 1 0 -0.759968 -1.200437 -1.325201 16 1 0 -1.222173 -2.104149 0.103455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.507707 2.206590 0.000000 4 H 2.142348 2.426450 1.084656 0.000000 5 H 2.141718 3.043795 1.083948 1.752536 0.000000 6 C 1.316330 2.073657 2.492099 3.323530 2.685045 7 H 2.090763 3.040683 2.741189 3.703196 2.540372 8 H 2.093534 2.420290 3.477395 4.211696 3.744675 9 C 3.003854 3.741432 2.527424 3.452383 2.747808 10 H 3.741405 4.609286 3.068639 3.982758 2.914496 11 C 3.194326 3.776199 3.315791 4.271648 3.674819 12 H 4.020942 4.655964 4.228976 5.239889 4.414356 13 H 3.004249 3.291671 3.442338 4.273634 4.052544 14 C 2.527423 3.068662 1.565659 2.172267 2.172355 15 H 2.747807 2.914526 2.172355 2.498268 3.055595 16 H 3.452383 3.982775 2.172267 2.454179 2.498268 6 7 8 9 10 6 C 0.000000 7 H 1.072629 0.000000 8 H 1.073887 1.822624 0.000000 9 C 3.194289 3.004177 4.020913 0.000000 10 H 3.776134 3.291567 4.655908 1.076218 0.000000 11 C 3.070461 3.010780 3.589725 1.316330 2.073657 12 H 3.589718 3.317891 3.961781 2.093534 2.420292 13 H 3.010820 3.304503 3.317940 2.090762 3.040683 14 C 3.315765 3.442295 4.228956 1.507706 2.206589 15 H 3.674787 4.052494 4.414328 2.141717 3.043801 16 H 4.271629 4.273601 5.239873 2.142347 2.426459 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072629 1.822624 0.000000 14 C 2.492098 3.477395 2.741187 0.000000 15 H 2.685032 3.744664 2.540348 1.083948 0.000000 16 H 3.323521 4.211690 3.703181 1.084657 1.752537 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): 4.7155040 3.2134357 2.1706708 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 225.7512641243 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685153292 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= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001709394 -0.000401700 0.000267470 2 1 0.000053319 -0.000171221 0.000012531 3 6 -0.000472655 0.001115537 0.001129307 4 1 -0.000057294 0.000049517 0.000296218 5 1 -0.000168937 0.000248376 0.000063199 6 6 0.006062260 -0.000667088 0.000080453 7 1 0.000612296 0.000076890 0.000015030 8 1 0.000697591 -0.000247819 0.000000320 9 6 -0.001709518 -0.000402827 -0.000267707 10 1 -0.000053338 -0.000171280 -0.000012584 11 6 -0.006061506 -0.000670287 -0.000080335 12 1 -0.000697443 -0.000248205 -0.000000328 13 1 -0.000612231 0.000076583 -0.000014989 14 6 0.000471988 0.001115579 -0.001129205 15 1 0.000168801 0.000248414 -0.000063196 16 1 0.000057274 0.000049529 -0.000296184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062260 RMS 0.001357809 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 = 0.007797234 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 6.28284 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481752 0.013785 -0.285742 2 1 0 1.935892 -0.098321 -1.255059 3 6 0 0.742696 -1.187917 0.246683 4 1 0 1.220999 -2.102415 -0.087441 5 1 0 0.751025 -1.186346 1.330649 6 6 0 1.526932 1.177626 0.327467 7 1 0 1.071141 1.328961 1.286797 8 1 0 2.016067 2.029797 -0.105757 9 6 0 -1.481745 0.013020 0.285751 10 1 0 -1.935792 -0.099327 1.255083 11 6 0 -1.527562 1.176836 -0.327457 12 1 0 -2.017135 2.028749 0.105782 13 1 0 -1.071883 1.328412 -1.286803 14 6 0 -0.742073 -1.188291 -0.246699 15 1 0 -0.750403 -1.186701 -1.330665 16 1 0 -1.219907 -2.103042 0.087405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.507902 2.205938 0.000000 4 H 2.141407 2.427097 1.084767 0.000000 5 H 2.141728 3.045258 1.083999 1.752437 0.000000 6 C 1.316279 2.073566 2.493460 3.320303 2.682679 7 H 2.090734 3.040717 2.743062 3.699369 2.535975 8 H 2.093369 2.419961 3.478415 4.208046 3.742616 9 C 3.018099 3.750565 2.528223 3.452414 2.741451 10 H 3.750540 4.614191 3.062058 3.972413 2.899364 11 C 3.226515 3.805520 3.328027 4.285520 3.677758 12 H 4.056547 4.690707 4.240690 5.252557 4.415863 13 H 3.041614 3.329157 3.460662 4.297249 4.061780 14 C 2.528223 3.062078 1.564598 2.171321 2.171951 15 H 2.741450 2.899391 2.171951 2.504109 3.055631 16 H 3.452413 3.972428 2.171321 2.447160 2.504109 6 7 8 9 10 6 C 0.000000 7 H 1.072829 0.000000 8 H 1.073840 1.822982 0.000000 9 C 3.226481 3.041549 4.056521 0.000000 10 H 3.805462 3.329063 4.690656 1.076284 0.000000 11 C 3.123918 3.063041 3.651576 1.316279 2.073566 12 H 3.651570 3.379637 4.038746 2.093369 2.419962 13 H 3.063077 3.349025 3.379682 2.090733 3.040717 14 C 3.328004 3.460624 4.240672 1.507901 2.205937 15 H 3.677730 4.061735 4.415838 2.141726 3.045263 16 H 4.285503 4.297219 5.252543 2.141406 2.427105 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072829 1.822982 0.000000 14 C 2.493459 3.478415 2.743061 0.000000 15 H 2.682668 3.742607 2.535955 1.083999 0.000000 16 H 3.320295 4.208040 3.699356 1.084767 1.752437 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): 4.7386543 3.1543354 2.1495390 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 225.3026730304 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686059032 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= 4.91D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.68D-09. 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 0.001441388 -0.000347690 0.000274189 2 1 0.000019243 -0.000147463 0.000011384 3 6 -0.000438317 0.001016256 0.001099016 4 1 -0.000055879 0.000054380 0.000285694 5 1 -0.000161266 0.000233802 0.000050587 6 6 0.005281076 -0.000644584 0.000017383 7 1 0.000559621 0.000059815 0.000010539 8 1 0.000590990 -0.000222386 -0.000017648 9 6 -0.001441476 -0.000348645 -0.000274378 10 1 -0.000019254 -0.000147500 -0.000011422 11 6 -0.005280409 -0.000647364 -0.000017292 12 1 -0.000590857 -0.000222711 0.000017641 13 1 -0.000559564 0.000059535 -0.000010510 14 6 0.000437712 0.001016316 -0.001098933 15 1 0.000161137 0.000233846 -0.000050586 16 1 0.000055855 0.000054392 -0.000285664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281076 RMS 0.001188827 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 = 0.009061087 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 6.59709 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488864 0.011365 -0.284591 2 1 0 1.936929 -0.107647 -1.255985 3 6 0 0.740261 -1.182495 0.252462 4 1 0 1.218697 -2.101166 -0.070163 5 1 0 0.740695 -1.171761 1.336455 6 6 0 1.553974 1.174637 0.327796 7 1 0 1.104694 1.332915 1.289283 8 1 0 2.053336 2.019303 -0.108348 9 6 0 -1.488857 0.010595 0.284598 10 1 0 -1.936830 -0.108655 1.256006 11 6 0 -1.554602 1.173833 -0.327786 12 1 0 -2.054397 2.018234 0.108373 13 1 0 -1.105433 1.332348 -1.289286 14 6 0 -0.739641 -1.182869 -0.252478 15 1 0 -0.740081 -1.172113 -1.336471 16 1 0 -1.217606 -2.101792 0.070128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.508023 2.205159 0.000000 4 H 2.140504 2.428199 1.084871 0.000000 5 H 2.141806 3.046976 1.084046 1.752385 0.000000 6 C 1.316229 2.073468 2.494770 3.316876 2.680373 7 H 2.090732 3.040761 2.745013 3.695132 2.531427 8 H 2.093204 2.419615 3.479347 4.204324 3.740771 9 C 3.031633 3.758110 2.528530 3.451991 2.734094 10 H 3.758088 4.616938 3.054021 3.960577 2.881979 11 C 3.258202 3.833345 3.339964 4.299206 3.679659 12 H 4.091044 4.723508 4.251534 5.264454 4.415517 13 H 3.079739 3.366106 3.479657 4.321674 4.071028 14 C 2.528529 3.054040 1.563673 2.170621 2.171687 15 H 2.734093 2.882004 2.171687 2.510674 3.055688 16 H 3.451990 3.960591 2.170621 2.440339 2.510674 6 7 8 9 10 6 C 0.000000 7 H 1.073015 0.000000 8 H 1.073798 1.823299 0.000000 9 C 3.258172 3.079680 4.091020 0.000000 10 H 3.833292 3.366021 4.723461 1.076352 0.000000 11 C 3.176953 3.116420 3.712167 1.316229 2.073469 12 H 3.712161 3.441521 4.113446 2.093204 2.419616 13 H 3.116453 3.396128 3.441562 2.090731 3.040761 14 C 3.339944 3.479622 4.251517 1.508023 2.205158 15 H 3.679634 4.070988 4.415495 2.141805 3.046980 16 H 4.299190 4.321646 5.264441 2.140503 2.428206 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073015 1.823300 0.000000 14 C 2.494770 3.479347 2.745012 0.000000 15 H 2.680364 3.740764 2.531410 1.084046 0.000000 16 H 3.316869 4.204319 3.695120 1.084871 1.752385 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): 4.7630390 3.0974565 2.1291723 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 224.8768460520 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686853695 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= 4.89D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.34D-09. 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 0.001208375 -0.000288069 0.000273221 2 1 -0.000006385 -0.000124109 0.000012722 3 6 -0.000401891 0.000917341 0.001036960 4 1 -0.000055091 0.000059132 0.000268526 5 1 -0.000149568 0.000215890 0.000036056 6 6 0.004592339 -0.000621934 -0.000017923 7 1 0.000508665 0.000043617 0.000004926 8 1 0.000500741 -0.000200052 -0.000027559 9 6 -0.001208443 -0.000288874 -0.000273371 10 1 0.000006376 -0.000124130 -0.000012748 11 6 -0.004591745 -0.000624345 0.000017994 12 1 -0.000500622 -0.000200326 0.000027553 13 1 -0.000508613 0.000043363 -0.000004906 14 6 0.000401350 0.000917414 -0.001036891 15 1 0.000149450 0.000215935 -0.000036058 16 1 0.000055062 0.000059145 -0.000268502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592339 RMS 0.001038597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010795086 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.91136 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495641 0.008954 -0.283321 2 1 0 1.936601 -0.116736 -1.257200 3 6 0 0.737718 -1.176888 0.258568 4 1 0 1.216327 -2.099723 -0.052016 5 1 0 0.729834 -1.156525 1.342435 6 6 0 1.580860 1.171418 0.328019 7 1 0 1.139234 1.336456 1.292103 8 1 0 2.089606 2.008583 -0.111634 9 6 0 -1.495634 0.008180 0.283327 10 1 0 -1.936501 -0.117745 1.257218 11 6 0 -1.581484 1.170599 -0.328009 12 1 0 -2.090661 2.007495 0.111659 13 1 0 -1.139970 1.335872 -1.292104 14 6 0 -0.737101 -1.177262 -0.258584 15 1 0 -0.729228 -1.156873 -1.342451 16 1 0 -1.215236 -2.100348 0.051983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204268 0.000000 4 H 2.139634 2.429712 1.084967 0.000000 5 H 2.141934 3.048861 1.084087 1.752368 0.000000 6 C 1.316177 2.073358 2.496048 3.313257 2.678172 7 H 2.090753 3.040807 2.747055 3.690518 2.526875 8 H 2.093034 2.419239 3.480213 4.200518 3.739145 9 C 3.044472 3.764182 2.528410 3.451150 2.725977 10 H 3.764161 4.617707 3.044755 3.947487 2.862807 11 C 3.289394 3.859735 3.351637 4.312647 3.680772 12 H 4.124528 4.754468 4.261644 5.275623 4.413731 13 H 3.118461 3.402437 3.499180 4.346638 4.080319 14 C 2.528410 3.044771 1.562862 2.170135 2.171541 15 H 2.725977 2.862830 2.171541 2.517811 3.055728 16 H 3.451150 3.947500 2.170135 2.433786 2.517810 6 7 8 9 10 6 C 0.000000 7 H 1.073186 0.000000 8 H 1.073761 1.823579 0.000000 9 C 3.289367 3.118409 4.124507 0.000000 10 H 3.859687 3.402361 4.754426 1.076423 0.000000 11 C 3.229674 3.170895 3.771729 1.316177 2.073358 12 H 3.771724 3.503707 4.186227 2.093034 2.419239 13 H 3.170924 3.445707 3.503743 2.090752 3.040807 14 C 3.351618 3.499149 4.261629 1.508082 2.204267 15 H 3.680749 4.080283 4.413712 2.141933 3.048864 16 H 4.312633 4.346614 5.275611 2.139634 2.429718 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073186 1.823579 0.000000 14 C 2.496048 3.480213 2.747055 0.000000 15 H 2.678164 3.739139 2.526860 1.084087 0.000000 16 H 3.313251 4.200513 3.690507 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886908 3.0425878 2.1094885 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 224.4717804716 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687548754 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= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011601 -0.000224430 0.000264803 2 1 -0.000023973 -0.000101304 0.000015633 3 6 -0.000361225 0.000820606 0.000946709 4 1 -0.000054336 0.000062958 0.000245212 5 1 -0.000134263 0.000195068 0.000021118 6 6 0.003982980 -0.000599309 -0.000030176 7 1 0.000459018 0.000028212 -0.000001031 8 1 0.000424094 -0.000180253 -0.000030695 9 6 -0.001011663 -0.000225109 -0.000264921 10 1 0.000023965 -0.000101313 -0.000015650 11 6 -0.003982448 -0.000601393 0.000030230 12 1 -0.000423987 -0.000180484 0.000030689 13 1 -0.000458969 0.000027984 0.000001043 14 6 0.000360745 0.000820684 -0.000946651 15 1 0.000134156 0.000195111 -0.000021120 16 1 0.000054305 0.000062973 -0.000245192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982980 RMS 0.000904313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012953891 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 7.22563 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502120 0.006614 -0.281964 2 1 0 1.935104 -0.125420 -1.258657 3 6 0 0.735109 -1.171118 0.264830 4 1 0 1.213855 -2.098040 -0.033436 5 1 0 0.718725 -1.140877 1.348407 6 6 0 1.607646 1.167940 0.328253 7 1 0 1.174656 1.339450 1.295292 8 1 0 2.125094 1.997634 -0.115306 9 6 0 -1.502113 0.005836 0.281969 10 1 0 -1.935004 -0.126429 1.258673 11 6 0 -1.608267 1.167107 -0.328242 12 1 0 -2.126142 1.996527 0.115331 13 1 0 -1.175390 1.338847 -1.295292 14 6 0 -0.734496 -1.171491 -0.264846 15 1 0 -0.718127 -1.141222 -1.348422 16 1 0 -1.212765 -2.098664 0.033404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.508092 2.203290 0.000000 4 H 2.138792 2.431583 1.085055 0.000000 5 H 2.142091 3.050822 1.084122 1.752371 0.000000 6 C 1.316122 2.073232 2.497305 3.309458 2.676103 7 H 2.090795 3.040853 2.749183 3.685565 2.522442 8 H 2.092853 2.418824 3.481028 4.196618 3.737725 9 C 3.056704 3.768981 2.527979 3.449965 2.717418 10 H 3.768963 4.616783 3.034568 3.933459 2.842434 11 C 3.320149 3.884813 3.363100 4.325790 3.681417 12 H 4.157149 4.783746 4.271193 5.286132 4.411015 13 H 3.157647 3.438108 3.519078 4.371838 4.089724 14 C 2.527979 3.034582 1.562145 2.169819 2.171491 15 H 2.717418 2.842454 2.171491 2.525321 3.055721 16 H 3.449965 3.933471 2.169819 2.427540 2.525320 6 7 8 9 10 6 C 0.000000 7 H 1.073342 0.000000 8 H 1.073728 1.823823 0.000000 9 C 3.320125 3.157601 4.157129 0.000000 10 H 3.884770 3.438041 4.783708 1.076493 0.000000 11 C 3.282237 3.226488 3.830548 1.316122 2.073232 12 H 3.830544 3.566417 4.257488 2.092853 2.418824 13 H 3.226514 3.497691 3.566449 2.090794 3.040853 14 C 3.363083 3.519051 4.271180 1.508092 2.203289 15 H 3.681397 4.089693 4.410998 2.142090 3.050825 16 H 4.325778 4.371815 5.286122 2.138791 2.431589 11 12 13 14 15 11 C 0.000000 12 H 1.073728 0.000000 13 H 1.073342 1.823823 0.000000 14 C 2.497305 3.481028 2.749183 0.000000 15 H 2.676097 3.737719 2.522430 1.084122 0.000000 16 H 3.309452 4.196614 3.685555 1.085055 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156826 2.9894317 2.0903630 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 224.0843514199 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 0.000028 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688153670 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= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.42D-09. 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 0.000848005 -0.000158266 0.000249554 2 1 -0.000034690 -0.000079166 0.000019099 3 6 -0.000315825 0.000727157 0.000834268 4 1 -0.000052968 0.000065093 0.000216841 5 1 -0.000116182 0.000172045 0.000007316 6 6 0.003441109 -0.000576773 -0.000024049 7 1 0.000410665 0.000013551 -0.000006519 8 1 0.000358549 -0.000162323 -0.000028582 9 6 -0.000848070 -0.000158841 -0.000249647 10 1 0.000034680 -0.000079168 -0.000019109 11 6 -0.003440629 -0.000578566 0.000024089 12 1 -0.000358453 -0.000162517 0.000028577 13 1 -0.000410617 0.000013348 0.000006524 14 6 0.000315403 0.000727233 -0.000834219 15 1 0.000116088 0.000172085 -0.000007319 16 1 0.000052935 0.000065108 -0.000216825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441109 RMS 0.000783541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015462703 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 7.53991 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508356 0.004419 -0.280565 2 1 0 1.932632 -0.133496 -1.260339 3 6 0 0.732494 -1.165203 0.271061 4 1 0 1.211260 -2.096075 -0.014910 5 1 0 0.707690 -1.125082 1.354186 6 6 0 1.634406 1.164165 0.328636 7 1 0 1.210891 1.341723 1.298930 8 1 0 2.160014 1.986458 -0.119019 9 6 0 -1.508349 0.003636 0.280570 10 1 0 -1.932532 -0.134505 1.260352 11 6 0 -1.635023 1.163318 -0.328624 12 1 0 -2.161056 1.985333 0.119043 13 1 0 -1.211622 1.341102 -1.298927 14 6 0 -0.731884 -1.165576 -0.271077 15 1 0 -0.707101 -1.125423 -1.354200 16 1 0 -1.210171 -2.096699 0.014879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202258 0.000000 4 H 2.137969 2.433760 1.085135 0.000000 5 H 2.142254 3.052780 1.084151 1.752379 0.000000 6 C 1.316064 2.073090 2.498542 3.305486 2.674174 7 H 2.090854 3.040894 2.751373 3.680303 2.518212 8 H 2.092663 2.418372 3.481802 4.192618 3.736477 9 C 3.068450 3.772739 2.527381 3.448532 2.708779 10 H 3.772723 4.614475 3.023805 3.918862 2.821492 11 C 3.350551 3.908706 3.374428 4.338592 3.681973 12 H 4.189068 4.811488 4.280376 5.296069 4.407943 13 H 3.197196 3.473077 3.539211 4.396958 4.099369 14 C 2.527381 3.023818 1.561511 2.169622 2.171518 15 H 2.708779 2.821510 2.171518 2.532977 3.055648 16 H 3.448532 3.918872 2.169622 2.421614 2.532976 6 7 8 9 10 6 C 0.000000 7 H 1.073481 0.000000 8 H 1.073697 1.824033 0.000000 9 C 3.350529 3.197155 4.189051 0.000000 10 H 3.908668 3.473017 4.811454 1.076563 0.000000 11 C 3.334840 3.283289 3.888934 1.316064 2.073090 12 H 3.888930 3.629930 4.327623 2.092663 2.418372 13 H 3.283313 3.552102 3.629959 2.090854 3.040894 14 C 3.374414 3.539186 4.280364 1.508068 2.202257 15 H 3.681956 4.099342 4.407928 2.142253 3.052783 16 H 4.338581 4.396939 5.296060 2.137968 2.433765 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073481 1.824033 0.000000 14 C 2.498543 3.481803 2.751373 0.000000 15 H 2.674169 3.736473 2.518202 1.084151 0.000000 16 H 3.305480 4.192614 3.680293 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): 4.8441123 2.9376567 2.0716534 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 223.7108348296 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688676446 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= 4.83D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000711635 -0.000090912 0.000228529 2 1 -0.000040244 -0.000057770 0.000022297 3 6 -0.000266698 0.000637611 0.000707412 4 1 -0.000050416 0.000064976 0.000184997 5 1 -0.000096469 0.000147757 -0.000004026 6 6 0.002956461 -0.000554522 -0.000004230 7 1 0.000363970 -0.000000433 -0.000010972 8 1 0.000301988 -0.000145585 -0.000022881 9 6 -0.000711708 -0.000091400 -0.000228601 10 1 0.000040231 -0.000057768 -0.000022300 11 6 -0.002956027 -0.000556054 0.000004259 12 1 -0.000301903 -0.000145748 0.000022876 13 1 -0.000363923 -0.000000612 0.000010971 14 6 0.000266331 0.000637678 -0.000707370 15 1 0.000096389 0.000147791 0.000004023 16 1 0.000050383 0.000064991 -0.000184983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956461 RMS 0.000674409 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 = 0.018260825 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 7.85419 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514391 0.002454 -0.279183 2 1 0 1.929313 -0.140711 -1.262278 3 6 0 0.729941 -1.159166 0.277065 4 1 0 1.208546 -2.093794 0.003041 5 1 0 0.697073 -1.109423 1.359598 6 6 0 1.661218 1.160048 0.329331 7 1 0 1.247930 1.343047 1.303157 8 1 0 2.194544 1.975074 -0.122399 9 6 0 -1.514384 0.001667 0.279187 10 1 0 -1.929213 -0.141720 1.262289 11 6 0 -1.661831 1.159186 -0.329320 12 1 0 -2.195579 1.973929 0.122424 13 1 0 -1.248657 1.342406 -1.303152 14 6 0 -0.729335 -1.159538 -0.277080 15 1 0 -0.696493 -1.109760 -1.359612 16 1 0 -1.207458 -2.094417 -0.003071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.508023 2.201209 0.000000 4 H 2.137158 2.436200 1.085210 0.000000 5 H 2.142401 3.054677 1.084173 1.752381 0.000000 6 C 1.316006 2.072937 2.499752 3.301342 2.672363 7 H 2.090930 3.040933 2.753588 3.674741 2.514207 8 H 2.092467 2.417894 3.482541 4.188509 3.735352 9 C 3.079814 3.775637 2.526764 3.446965 2.700436 10 H 3.775623 4.611037 3.012801 3.904079 2.800589 11 C 3.380670 3.931471 3.385711 4.351024 3.682860 12 H 4.220412 4.837751 4.289391 5.305534 4.405122 13 H 3.237039 3.507250 3.559467 4.421704 4.109449 14 C 2.526764 3.012812 1.560950 2.169490 2.171604 15 H 2.700436 2.800605 2.171605 2.540535 3.055508 16 H 3.446965 3.904088 2.169490 2.416012 2.540535 6 7 8 9 10 6 C 0.000000 7 H 1.073607 0.000000 8 H 1.073669 1.824211 0.000000 9 C 3.380652 3.237003 4.220397 0.000000 10 H 3.931438 3.507198 4.837722 1.076630 0.000000 11 C 3.387695 3.341481 3.947166 1.316006 2.072937 12 H 3.947163 3.694576 4.396944 2.092467 2.417895 13 H 3.341501 3.609126 3.694602 2.090930 3.040933 14 C 3.385699 3.559446 4.289381 1.508023 2.201209 15 H 3.682846 4.109425 4.405109 2.142400 3.054680 16 H 4.351015 4.421687 5.305526 2.137158 2.436205 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073607 1.824212 0.000000 14 C 2.499752 3.482541 2.753588 0.000000 15 H 2.672358 3.735349 2.514199 1.084173 0.000000 16 H 3.301337 4.188505 3.674733 1.085210 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740799 2.8869588 2.0532288 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 223.3475904042 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689124236 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= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595456 -0.000023453 0.000203280 2 1 -0.000042620 -0.000037119 0.000024871 3 6 -0.000215906 0.000552303 0.000574783 4 1 -0.000046309 0.000062329 0.000151554 5 1 -0.000076421 0.000123218 -0.000012001 6 6 0.002520826 -0.000533064 0.000024554 7 1 0.000319633 -0.000013842 -0.000014275 8 1 0.000252742 -0.000129422 -0.000015266 9 6 -0.000595541 -0.000023868 -0.000203334 10 1 0.000042603 -0.000037114 -0.000024869 11 6 -0.002520432 -0.000534363 -0.000024534 12 1 -0.000252667 -0.000129558 0.000015262 13 1 -0.000319586 -0.000013997 0.000014270 14 6 0.000215590 0.000552357 -0.000574747 15 1 0.000076355 0.000123245 0.000011998 16 1 0.000046277 0.000062344 -0.000151543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520826 RMS 0.000575720 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 = 0.021365698 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.16845 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520227 0.000825 -0.277887 2 1 0 1.925140 -0.146735 -1.264571 3 6 0 0.727530 -1.153042 0.282643 4 1 0 1.205751 -2.091174 0.019880 5 1 0 0.687228 -1.094202 1.364486 6 6 0 1.688147 1.155533 0.330530 7 1 0 1.285836 1.343122 1.308196 8 1 0 2.228782 1.963526 -0.125065 9 6 0 -1.520220 0.000035 0.277891 10 1 0 -1.925040 -0.147743 1.264580 11 6 0 -1.688757 1.154657 -0.330518 12 1 0 -2.229811 1.962364 0.125089 13 1 0 -1.286560 1.342463 -1.308190 14 6 0 -0.726927 -1.153413 -0.282658 15 1 0 -0.686656 -1.094535 -1.364500 16 1 0 -1.204663 -2.091796 -0.019908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507969 2.200181 0.000000 4 H 2.136356 2.438889 1.085280 0.000000 5 H 2.142512 3.056479 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500919 3.297016 2.670620 7 H 2.091020 3.040973 2.755775 3.668864 2.510388 8 H 2.092272 2.417411 3.483243 4.184280 3.734281 9 C 3.090826 3.777729 2.526260 3.445380 2.692744 10 H 3.777716 4.606571 3.001825 3.889480 2.780236 11 C 3.410525 3.953015 3.397041 4.363070 3.684523 12 H 4.251212 4.862413 4.298423 5.314633 4.403159 13 H 3.277128 3.540427 3.579784 4.445812 4.120239 14 C 2.526260 3.001835 1.560452 2.169371 2.171733 15 H 2.692744 2.780249 2.171733 2.547744 3.055310 16 H 3.445380 3.889488 2.169371 2.410743 2.547743 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.410508 3.277097 4.251199 0.000000 10 H 3.952986 3.540382 4.862388 1.076696 0.000000 11 C 3.440998 3.401339 4.005446 1.315948 2.072779 12 H 4.005443 3.760714 4.465605 2.092272 2.417411 13 H 3.401356 3.669154 3.760736 2.091019 3.040973 14 C 3.397030 3.579765 4.298414 1.507969 2.200180 15 H 3.684511 4.120218 4.403149 2.142512 3.056481 16 H 4.363061 4.445797 5.314626 2.136356 2.438893 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824360 0.000000 14 C 2.500919 3.483243 2.755776 0.000000 15 H 2.670616 3.734278 2.510381 1.084191 0.000000 16 H 3.297012 4.184276 3.668857 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056581 2.8371228 2.0350010 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 222.9917789888 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689503891 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= 4.79D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493127 0.000043442 0.000175911 2 1 -0.000043724 -0.000017150 0.000027115 3 6 -0.000166147 0.000471521 0.000444721 4 1 -0.000040529 0.000057147 0.000118394 5 1 -0.000057313 0.000099388 -0.000016188 6 6 0.002128309 -0.000513299 0.000057669 7 1 0.000278579 -0.000026865 -0.000017022 8 1 0.000209648 -0.000113382 -0.000007269 9 6 -0.000493227 0.000043092 -0.000175951 10 1 0.000043702 -0.000017143 -0.000027109 11 6 -0.002127949 -0.000514388 -0.000057657 12 1 -0.000209582 -0.000113494 0.000007265 13 1 -0.000278531 -0.000026999 0.000017013 14 6 0.000165878 0.000471560 -0.000444691 15 1 0.000057259 0.000099408 0.000016185 16 1 0.000040499 0.000057161 -0.000118386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128309 RMS 0.000486945 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 = 0.024978338 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.48270 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525800 -0.000337 -0.276762 2 1 0 1.919918 -0.151138 -1.267389 3 6 0 0.725342 -1.146881 0.287599 4 1 0 1.202955 -2.088201 0.035050 5 1 0 0.678511 -1.079751 1.368712 6 6 0 1.715227 1.150557 0.332449 7 1 0 1.324756 1.341566 1.314360 8 1 0 2.262711 1.951904 -0.126631 9 6 0 -1.525794 -0.001131 0.276765 10 1 0 -1.919819 -0.152145 1.267396 11 6 0 -1.715834 1.149667 -0.332437 12 1 0 -2.263732 1.950723 0.126654 13 1 0 -1.325475 1.340887 -1.314352 14 6 0 -0.724743 -1.147252 -0.287614 15 1 0 -0.677947 -1.080081 -1.368725 16 1 0 -1.201868 -2.088823 -0.035078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507913 2.199205 0.000000 4 H 2.135564 2.441843 1.085347 0.000000 5 H 2.142573 3.058176 1.084206 1.752332 0.000000 6 C 1.315894 2.072629 2.502020 3.292480 2.668875 7 H 2.091122 3.041022 2.757880 3.662618 2.506664 8 H 2.092085 2.416945 3.483899 4.179913 3.733185 9 C 3.101390 3.778868 2.525960 3.443887 2.686025 10 H 3.778858 4.600948 2.991050 3.875398 2.760804 11 C 3.440029 3.973024 3.408507 4.374719 3.687424 12 H 4.281348 4.885090 4.307624 5.323460 4.402644 13 H 3.317415 3.572243 3.600151 4.469059 4.132103 14 C 2.525960 2.991058 1.560005 2.169220 2.171886 15 H 2.686025 2.760815 2.171887 2.554346 3.055083 16 H 3.443887 3.875404 2.169220 2.405846 2.554345 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.440015 3.317389 4.281336 0.000000 10 H 3.973000 3.572205 4.885068 1.076760 0.000000 11 C 3.494890 3.463228 4.063836 1.315894 2.072629 12 H 4.063833 3.828703 4.533525 2.092085 2.416945 13 H 3.463243 3.732807 3.828721 2.091122 3.041022 14 C 3.408498 3.600136 4.307616 1.507912 2.199205 15 H 3.687414 4.132086 4.402635 2.142572 3.058177 16 H 4.374712 4.469047 5.323454 2.135564 2.441846 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073826 1.824480 0.000000 14 C 2.502020 3.483900 2.757880 0.000000 15 H 2.668872 3.733182 2.506658 1.084206 0.000000 16 H 3.292476 4.179910 3.662612 1.085347 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388540 2.7880766 2.0169512 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 222.6420076242 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689822382 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.48D-09. 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 0.000400604 0.000109512 0.000148834 2 1 -0.000045101 0.000002314 0.000030183 3 6 -0.000120102 0.000395668 0.000324275 4 1 -0.000033241 0.000049677 0.000087166 5 1 -0.000040203 0.000077062 -0.000016681 6 6 0.001775329 -0.000496619 0.000090764 7 1 0.000241799 -0.000039799 -0.000020632 8 1 0.000172103 -0.000097145 -0.000000152 9 6 -0.000400721 0.000109219 -0.000148862 10 1 0.000045074 0.000002323 -0.000030173 11 6 -0.001774999 -0.000497518 -0.000090758 12 1 -0.000172047 -0.000097237 0.000000149 13 1 -0.000241749 -0.000039914 0.000020618 14 6 0.000119877 0.000395693 -0.000324250 15 1 0.000040162 0.000077076 0.000016679 16 1 0.000033216 0.000049688 -0.000087159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775329 RMS 0.000408185 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 = 0.029693267 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 8.79691 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530965 -0.000869 -0.275899 2 1 0 1.913249 -0.153376 -1.270962 3 6 0 0.723463 -1.140766 0.291738 4 1 0 1.200286 -2.084875 0.047971 5 1 0 0.671277 -1.066456 1.372150 6 6 0 1.742433 1.145054 0.335325 7 1 0 1.364894 1.337907 1.322033 8 1 0 2.296160 1.940347 -0.126717 9 6 0 -1.530960 -0.001666 0.275901 10 1 0 -1.913153 -0.154380 1.270967 11 6 0 -1.743036 1.144149 -0.335313 12 1 0 -2.297175 1.939149 0.126740 13 1 0 -1.365608 1.337207 -1.322024 14 6 0 -0.722867 -1.141136 -0.291752 15 1 0 -0.670720 -1.066784 -1.372163 16 1 0 -1.199201 -2.085496 -0.047998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.507858 2.198309 0.000000 4 H 2.134789 2.445116 1.085415 0.000000 5 H 2.142570 3.059780 1.084221 1.752278 0.000000 6 C 1.315846 2.072500 2.503032 3.287695 2.667050 7 H 2.091240 3.041092 2.759848 3.655922 2.502913 8 H 2.091913 2.416525 3.484500 4.175389 3.731985 9 C 3.111249 3.778674 2.525910 3.442589 2.680557 10 H 3.778665 4.593774 2.980535 3.862128 2.742517 11 C 3.468959 3.990918 3.420182 4.385960 3.692034 12 H 4.310504 4.905089 4.317100 5.332093 4.404136 13 H 3.357821 3.602131 3.620606 4.491252 4.145488 14 C 2.525910 2.980542 1.559592 2.169002 2.172046 15 H 2.680558 2.742527 2.172046 2.560069 3.054867 16 H 3.442589 3.862134 2.169002 2.401405 2.560069 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824573 0.000000 9 C 3.468948 3.357799 4.310494 0.000000 10 H 3.990898 3.602099 4.905071 1.076824 0.000000 11 C 3.549401 3.527544 4.122201 1.315846 2.072500 12 H 4.122199 3.898841 4.600322 2.091913 2.416525 13 H 3.527556 3.800878 3.898856 2.091240 3.041092 14 C 3.420174 3.620594 4.317094 1.507858 2.198308 15 H 3.692025 4.145474 4.404129 2.142569 3.059781 16 H 4.385955 4.491242 5.332088 2.134789 2.445119 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824573 0.000000 14 C 2.503032 3.484500 2.759848 0.000000 15 H 2.667048 3.731984 2.502910 1.084221 0.000000 16 H 3.287692 4.175386 3.655917 1.085415 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735640 2.7399341 1.9991493 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 222.2987960837 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087077 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= 4.73D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317013 0.000174764 0.000124438 2 1 -0.000047776 0.000021529 0.000036186 3 6 -0.000079998 0.000325415 0.000218468 4 1 -0.000024899 0.000040406 0.000059130 5 1 -0.000025801 0.000056846 -0.000014085 6 6 0.001460379 -0.000484733 0.000120126 7 1 0.000210239 -0.000053068 -0.000027506 8 1 0.000139972 -0.000080604 0.000005278 9 6 -0.000317149 0.000174522 -0.000124456 10 1 0.000047744 0.000021539 -0.000036172 11 6 -0.001460073 -0.000485464 -0.000120125 12 1 -0.000139925 -0.000080679 -0.000005280 13 1 -0.000210186 -0.000053166 0.000027488 14 6 0.000079813 0.000325426 -0.000218449 15 1 0.000025771 0.000056854 0.000014083 16 1 0.000024879 0.000040413 -0.000059125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460379 RMS 0.000340118 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 = 0.036895854 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.11106 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535496 -0.000582 -0.275384 2 1 0 1.904576 -0.152800 -1.275538 3 6 0 0.721976 -1.134814 0.294865 4 1 0 1.197915 -2.081213 0.058029 5 1 0 0.665877 -1.054769 1.374690 6 6 0 1.769649 1.138964 0.339394 7 1 0 1.406440 1.331611 1.331618 8 1 0 2.328786 1.929061 -0.124975 9 6 0 -1.535492 -0.001383 0.275386 10 1 0 -1.904483 -0.153801 1.275541 11 6 0 -1.770247 1.138046 -0.339381 12 1 0 -2.329794 1.927846 0.124998 13 1 0 -1.407148 1.330890 -1.331607 14 6 0 -0.721383 -1.135184 -0.294879 15 1 0 -0.665326 -1.055096 -1.374703 16 1 0 -1.196831 -2.081833 -0.058055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507807 2.197512 0.000000 4 H 2.134045 2.448785 1.085486 0.000000 5 H 2.142497 3.061312 1.084240 1.752212 0.000000 6 C 1.315806 2.072405 2.503931 3.282619 2.665074 7 H 2.091375 3.041196 2.761630 3.648682 2.499020 8 H 2.091759 2.416174 3.485030 4.170691 3.730618 9 C 3.119986 3.776553 2.526105 3.441577 2.676587 10 H 3.776547 4.584423 2.970252 3.849951 2.725495 11 C 3.496928 4.005870 3.432103 4.396765 3.698808 12 H 4.338158 4.921430 4.326897 5.340578 4.408148 13 H 3.398173 3.629324 3.641191 4.512193 4.160871 14 C 2.526105 2.970257 1.559193 2.168690 2.172192 15 H 2.676587 2.725503 2.172192 2.564625 3.054712 16 H 3.441577 3.849955 2.168690 2.397558 2.564625 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.496919 3.398156 4.338150 0.000000 10 H 4.005853 3.629299 4.921415 1.076892 0.000000 11 C 3.604386 3.594586 4.180161 1.315806 2.072405 12 H 4.180159 3.971256 4.665282 2.091759 2.416174 13 H 3.594595 3.874150 3.971268 2.091375 3.041196 14 C 3.432097 3.641181 4.326892 1.507807 2.197512 15 H 3.698801 4.160860 4.408143 2.142497 3.061313 16 H 4.396761 4.512185 5.340574 2.134045 2.448787 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074030 1.824645 0.000000 14 C 2.503931 3.485030 2.761630 0.000000 15 H 2.665073 3.730617 2.499017 1.084240 0.000000 16 H 3.282617 4.170689 3.648678 1.085486 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095270 2.6930240 1.9817622 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 221.9647871395 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690305871 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= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.000244436 0.000238802 0.000104562 2 1 -0.000052318 0.000040724 0.000048089 3 6 -0.000047234 0.000261667 0.000130217 4 1 -0.000016301 0.000030200 0.000035174 5 1 -0.000014388 0.000039206 -0.000009594 6 6 0.001183565 -0.000479072 0.000143084 7 1 0.000184731 -0.000067128 -0.000040847 8 1 0.000113295 -0.000063947 0.000008823 9 6 -0.000244591 0.000238606 -0.000104572 10 1 0.000052278 0.000040738 -0.000048071 11 6 -0.001183278 -0.000479656 -0.000143086 12 1 -0.000113258 -0.000064007 -0.000008825 13 1 -0.000184675 -0.000067213 0.000040826 14 6 0.000047085 0.000261668 -0.000130202 15 1 0.000014367 0.000039209 0.000009593 16 1 0.000016286 0.000030204 -0.000035170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183565 RMS 0.000283898 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 = 0.049220090 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.42514 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539121 0.000712 -0.275286 2 1 0 1.893309 -0.148755 -1.281301 3 6 0 0.720956 -1.129177 0.296808 4 1 0 1.196032 -2.077254 0.064637 5 1 0 0.662619 -1.045183 1.376241 6 6 0 1.796640 1.132261 0.344833 7 1 0 1.449449 1.322175 1.343415 8 1 0 2.360087 1.918304 -0.121133 9 6 0 -1.539118 -0.000090 0.275287 10 1 0 -1.893221 -0.149752 1.281303 11 6 0 -1.797234 1.131328 -0.344821 12 1 0 -2.361089 1.917073 0.121156 13 1 0 -1.450149 1.321432 -1.343403 14 6 0 -0.720367 -1.129547 -0.296822 15 1 0 -0.662073 -1.045509 -1.376253 16 1 0 -1.194950 -2.077873 -0.064662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.507758 2.196831 0.000000 4 H 2.133354 2.452927 1.085564 0.000000 5 H 2.142357 3.062795 1.084266 1.752143 0.000000 6 C 1.315776 2.072356 2.504696 3.277228 2.662906 7 H 2.091529 3.041345 2.763189 3.640825 2.494907 8 H 2.091628 2.415907 3.485479 4.165816 3.729046 9 C 3.127089 3.771820 2.526507 3.440934 2.674315 10 H 3.771814 4.572172 2.960140 3.839144 2.709821 11 C 3.523406 4.016929 3.444249 4.407073 3.708117 12 H 4.363627 4.932994 4.336992 5.348920 4.415088 13 H 3.438155 3.652946 3.661895 4.531656 4.178650 14 C 2.526507 2.960144 1.558785 2.168267 2.172304 15 H 2.674315 2.709826 2.172304 2.567726 3.054674 16 H 3.440934 3.839147 2.168267 2.394475 2.567725 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073528 1.824701 0.000000 9 C 3.523399 3.438141 4.363621 0.000000 10 H 4.016916 3.652926 4.932983 1.076966 0.000000 11 C 3.659447 3.664357 4.237061 1.315776 2.072356 12 H 4.237060 4.045741 4.727390 2.091628 2.415907 13 H 3.664364 3.953057 4.045751 2.091529 3.041345 14 C 3.444245 3.661887 4.336988 1.507758 2.196831 15 H 3.708112 4.178642 4.415084 2.142357 3.062795 16 H 4.407070 4.531650 5.348917 2.133354 2.452929 11 12 13 14 15 11 C 0.000000 12 H 1.073528 0.000000 13 H 1.074139 1.824701 0.000000 14 C 2.504696 3.485480 2.763189 0.000000 15 H 2.662905 3.729045 2.494905 1.084266 0.000000 16 H 3.277226 4.165814 3.640822 1.085564 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463006 2.6478805 1.9650400 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 221.6445401749 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487098 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= 4.66D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. 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 0.000186333 0.000299944 0.000089976 2 1 -0.000058851 0.000059777 0.000068987 3 6 -0.000022244 0.000205305 0.000060641 4 1 -0.000008609 0.000020505 0.000015926 5 1 -0.000005796 0.000024520 -0.000005134 6 6 0.000945996 -0.000479725 0.000158424 7 1 0.000165758 -0.000082106 -0.000063863 8 1 0.000091926 -0.000047856 0.000011050 9 6 -0.000186509 0.000299787 -0.000089979 10 1 0.000058804 0.000059796 -0.000068966 11 6 -0.000945722 -0.000480185 -0.000158429 12 1 -0.000091898 -0.000047905 -0.000011051 13 1 -0.000165698 -0.000082182 0.000063839 14 6 0.000022127 0.000205298 -0.000060630 15 1 0.000005783 0.000024520 0.000005133 16 1 0.000008599 0.000020507 -0.000015924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945996 RMS 0.000240793 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 = 0.070434844 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 9.73913 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541600 0.003153 -0.275618 2 1 0 1.879046 -0.140767 -1.288262 3 6 0 0.720450 -1.124009 0.297462 4 1 0 1.194801 -2.073059 0.067382 5 1 0 0.661681 -1.038117 1.376760 6 6 0 1.823075 1.124966 0.351689 7 1 0 1.493722 1.309281 1.357460 8 1 0 2.389509 1.908338 -0.115088 9 6 0 -1.541599 0.002348 0.275619 10 1 0 -1.878965 -0.141757 1.288263 11 6 0 -1.823664 1.124020 -0.351676 12 1 0 -2.390505 1.907092 0.115110 13 1 0 -1.494412 1.308516 -1.357448 14 6 0 -0.719864 -1.124380 -0.297475 15 1 0 -0.661140 -1.038444 -1.376772 16 1 0 -1.193721 -2.073679 -0.067407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507714 2.196277 0.000000 4 H 2.132738 2.457583 1.085652 0.000000 5 H 2.142160 3.064238 1.084304 1.752082 0.000000 6 C 1.315754 2.072354 2.505317 3.271532 2.660552 7 H 2.091700 3.041539 2.764498 3.632338 2.490570 8 H 2.091519 2.415728 3.485841 4.160787 3.727278 9 C 3.132088 3.763909 2.527058 3.440721 2.673859 10 H 3.763905 4.556438 2.950164 3.829950 2.695585 11 C 3.547834 4.023299 3.456520 4.416792 3.720117 12 H 4.386239 4.938850 4.347283 5.357079 4.425139 13 H 3.477312 3.672250 3.682597 4.549401 4.198966 14 C 2.527058 2.950167 1.558350 2.167730 2.172366 15 H 2.673859 2.695589 2.172366 2.569149 3.054799 16 H 3.440721 3.829952 2.167730 2.392322 2.569148 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.073499 1.824747 0.000000 9 C 3.547829 3.477302 4.386235 0.000000 10 H 4.023290 3.672236 4.938841 1.077048 0.000000 11 C 3.713950 3.736378 4.292080 1.315754 2.072354 12 H 4.292079 4.121654 4.785553 2.091519 2.415728 13 H 3.736383 4.037285 4.121660 2.091700 3.041539 14 C 3.456517 3.682591 4.347280 1.507714 2.196276 15 H 3.720113 4.198960 4.425136 2.142160 3.064239 16 H 4.416789 4.549397 5.357077 2.132738 2.457585 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074254 1.824747 0.000000 14 C 2.505317 3.485841 2.764498 0.000000 15 H 2.660551 3.727277 2.490569 1.084304 0.000000 16 H 3.271531 4.160786 3.632336 1.085652 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833285 2.6051362 1.9492588 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 221.3435306064 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639098 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= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145011 0.000354274 0.000080234 2 1 -0.000066901 0.000077784 0.000100088 3 6 -0.000004426 0.000156908 0.000009446 4 1 -0.000003198 0.000013298 0.000001781 5 1 0.000000513 0.000013062 -0.000003077 6 6 0.000748881 -0.000484227 0.000166484 7 1 0.000152976 -0.000097246 -0.000097597 8 1 0.000075139 -0.000033561 0.000013071 9 6 -0.000145207 0.000354147 -0.000080232 10 1 0.000066848 0.000077808 -0.000100065 11 6 -0.000748614 -0.000484585 -0.000166491 12 1 -0.000075120 -0.000033601 -0.000013072 13 1 -0.000152911 -0.000097316 0.000097571 14 6 0.000004337 0.000156897 -0.000009439 15 1 -0.000000520 0.000013059 0.000003077 16 1 0.000003192 0.000013299 -0.000001779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748881 RMS 0.000211237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103320374 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 10.05308 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542817 0.006762 -0.276318 2 1 0 1.861753 -0.128749 -1.296185 3 6 0 0.720448 -1.119416 0.296849 4 1 0 1.194295 -2.068700 0.066227 5 1 0 0.663013 -1.033753 1.376287 6 6 0 1.848625 1.117158 0.359816 7 1 0 1.538826 1.292951 1.373421 8 1 0 2.416640 1.899337 -0.106982 9 6 0 -1.542818 0.005956 0.276319 10 1 0 -1.861681 -0.129731 1.296185 11 6 0 -1.849209 1.116198 -0.359803 12 1 0 -2.417631 1.898076 0.107004 13 1 0 -1.539506 1.292163 -1.373408 14 6 0 -0.719864 -1.119787 -0.296862 15 1 0 -0.662473 -1.034081 -1.376299 16 1 0 -1.193217 -2.069320 -0.066252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.507676 2.195850 0.000000 4 H 2.132216 2.462738 1.085752 0.000000 5 H 2.141922 3.065635 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505796 3.265583 2.658065 7 H 2.091874 3.041760 2.765550 3.623280 2.486083 8 H 2.091431 2.415623 3.486118 4.155652 3.725361 9 C 3.134733 3.752601 2.527698 3.440948 2.675185 10 H 3.752599 4.536997 2.940330 3.822484 2.682862 11 C 3.569826 4.024667 3.468761 4.425832 3.734643 12 H 4.405582 4.938632 4.357619 5.364978 4.438138 13 H 3.515192 3.686939 3.703088 4.565262 4.221587 14 C 2.527698 2.940332 1.557880 2.167089 2.172367 15 H 2.675185 2.682865 2.172367 2.568834 3.055101 16 H 3.440948 3.822485 2.167089 2.391185 2.568833 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.569822 3.515185 4.405579 0.000000 10 H 4.024660 3.686928 4.938626 1.077131 0.000000 11 C 3.767205 3.809736 4.344502 1.315737 2.072388 12 H 4.344501 4.198041 4.839005 2.091431 2.415623 13 H 3.809740 4.125675 4.198045 2.091874 3.041760 14 C 3.468758 3.703084 4.357617 1.507676 2.195849 15 H 3.734640 4.221583 4.438136 2.141922 3.065635 16 H 4.425831 4.565259 5.364976 2.132216 2.462739 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074372 1.824789 0.000000 14 C 2.505796 3.486118 2.765550 0.000000 15 H 2.658064 3.725361 2.486083 1.084354 0.000000 16 H 3.265581 4.155651 3.623278 1.085752 1.752037 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): 5.1201401 2.5652933 1.9346186 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 221.0662740150 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769481 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= 4.58D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119640 0.000396828 0.000074171 2 1 -0.000075114 0.000093035 0.000138705 3 6 0.000007622 0.000116727 -0.000025101 4 1 -0.000000964 0.000010152 -0.000007339 5 1 0.000005199 0.000004840 -0.000005051 6 6 0.000592063 -0.000488209 0.000168605 7 1 0.000144769 -0.000110748 -0.000138935 8 1 0.000061819 -0.000022391 0.000015879 9 6 -0.000119851 0.000396725 -0.000074167 10 1 0.000075056 0.000093066 -0.000138683 11 6 -0.000591802 -0.000488489 -0.000168612 12 1 -0.000061806 -0.000022424 -0.000015879 13 1 -0.000144700 -0.000110815 0.000138910 14 6 -0.000007688 0.000116714 0.000025106 15 1 -0.000005202 0.000004836 0.000005051 16 1 0.000000959 0.000010152 0.000007340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592063 RMS 0.000193621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146392932 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.36705 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542828 0.011436 -0.277256 2 1 0 1.841779 -0.113056 -1.304636 3 6 0 0.720879 -1.115406 0.295132 4 1 0 1.194468 -2.064226 0.061580 5 1 0 0.666306 -1.031932 1.374950 6 6 0 1.873109 1.108938 0.368910 7 1 0 1.584277 1.273551 1.390670 8 1 0 2.441401 1.891311 -0.097178 9 6 0 -1.542833 0.010630 0.277256 10 1 0 -1.841717 -0.114028 1.304636 11 6 0 -1.873688 1.107966 -0.368898 12 1 0 -2.442387 1.890037 0.097200 13 1 0 -1.584944 1.272740 -1.390657 14 6 0 -0.720298 -1.115778 -0.295145 15 1 0 -0.665768 -1.032262 -1.374962 16 1 0 -1.193392 -2.064847 -0.061604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195536 0.000000 4 H 2.131793 2.468324 1.085860 0.000000 5 H 2.141656 3.066961 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506149 3.259444 2.655524 7 H 2.092039 3.041983 2.766365 3.613750 2.481565 8 H 2.091360 2.415571 3.486323 4.150460 3.723368 9 C 3.135090 3.738085 2.528373 3.441564 2.678089 10 H 3.738083 4.514027 2.930658 3.816658 2.671642 11 C 3.589340 4.021343 3.480818 4.434151 3.751231 12 H 4.421685 4.932708 4.367851 5.372540 4.453596 13 H 3.551550 3.697332 3.723163 4.579243 4.245965 14 C 2.528373 2.930659 1.557375 2.166364 2.172307 15 H 2.678090 2.671644 2.172307 2.566921 3.055559 16 H 3.441564 3.816659 2.166364 2.391036 2.566921 6 7 8 9 10 6 C 0.000000 7 H 1.074483 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589337 3.551545 4.421683 0.000000 10 H 4.021338 3.697325 4.932703 1.077209 0.000000 11 C 3.818750 3.883429 4.394024 1.315723 2.072440 12 H 4.394024 4.274007 4.887654 2.091360 2.415571 13 H 3.883431 4.216603 4.274011 2.092039 3.041982 14 C 3.480817 3.723161 4.367849 1.507648 2.195536 15 H 3.751230 4.245962 4.453595 2.141656 3.066961 16 H 4.434150 4.579241 5.372539 2.131793 2.468325 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074483 1.824824 0.000000 14 C 2.506149 3.486323 2.766365 0.000000 15 H 2.655524 3.723368 2.481565 1.084414 0.000000 16 H 3.259444 4.150460 3.613749 1.085860 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): 5.1565830 2.5284953 1.9211513 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 220.8144671769 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884380 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= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-04 6.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106582 0.000424754 0.000070823 2 1 -0.000081614 0.000103902 0.000178912 3 6 0.000015496 0.000084806 -0.000046109 4 1 -0.000001624 0.000011039 -0.000012210 5 1 0.000008721 -0.000000516 -0.000010660 6 6 0.000472453 -0.000488198 0.000166149 7 1 0.000138668 -0.000120655 -0.000181506 8 1 0.000051056 -0.000014938 0.000019605 9 6 -0.000106805 0.000424667 -0.000070818 10 1 0.000081552 0.000103939 -0.000178892 11 6 -0.000472196 -0.000488421 -0.000166156 12 1 -0.000051047 -0.000014965 -0.000019605 13 1 -0.000138596 -0.000120722 0.000181484 14 6 -0.000015544 0.000084791 0.000046112 15 1 -0.000008721 -0.000000522 0.000010661 16 1 0.000001619 0.000011039 0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488421 RMS 0.000184317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193527432 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.68112 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541824 0.016993 -0.278272 2 1 0 1.819684 -0.094313 -1.313126 3 6 0 0.721639 -1.111898 0.292559 4 1 0 1.195187 -2.059657 0.054137 5 1 0 0.671110 -1.032235 1.372927 6 6 0 1.896547 1.100394 0.378619 7 1 0 1.629724 1.251622 1.408502 8 1 0 2.464042 1.884116 -0.086134 9 6 0 -1.541831 0.016187 0.278272 10 1 0 -1.819632 -0.095275 1.313126 11 6 0 -1.897121 1.099410 -0.378606 12 1 0 -2.465024 1.882830 0.086156 13 1 0 -1.630378 1.250788 -1.408489 14 6 0 -0.721059 -1.112271 -0.292572 15 1 0 -0.670572 -1.032568 -1.372939 16 1 0 -1.194114 -2.060278 -0.054161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195315 0.000000 4 H 2.131462 2.474264 1.085974 0.000000 5 H 2.141373 3.068192 1.084479 1.751988 0.000000 6 C 1.315710 2.072495 2.506403 3.253171 2.653008 7 H 2.092186 3.042185 2.766980 3.603845 2.477137 8 H 2.091304 2.415551 3.486471 4.145240 3.721366 9 C 3.133476 3.720826 2.529047 3.442475 2.682269 10 H 3.720824 4.487964 2.921153 3.812215 2.661816 11 C 3.606665 4.014093 3.492600 4.441772 3.769296 12 H 4.434973 4.921972 4.377879 5.379719 4.470875 13 H 3.586433 3.704230 3.742704 4.591529 4.271453 14 C 2.529047 2.921154 1.556842 2.165583 2.172194 15 H 2.682269 2.661818 2.172194 2.563691 3.056123 16 H 3.442475 3.812216 2.165583 2.391754 2.563691 6 7 8 9 10 6 C 0.000000 7 H 1.074581 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606664 3.586430 4.434971 0.000000 10 H 4.014090 3.704225 4.921969 1.077274 0.000000 11 C 3.868503 3.956711 4.440839 1.315710 2.072495 12 H 4.440838 4.349021 4.932076 2.091304 2.415551 13 H 3.956713 4.308562 4.349023 2.092186 3.042185 14 C 3.492599 3.742703 4.377878 1.507629 2.195315 15 H 3.769295 4.271452 4.470874 2.141373 3.068192 16 H 4.441772 4.591528 5.379718 2.131462 2.474265 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074581 1.824849 0.000000 14 C 2.506403 3.486471 2.766980 0.000000 15 H 2.653008 3.721366 2.477137 1.084479 0.000000 16 H 3.253170 4.145239 3.603844 1.085974 1.751988 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): 5.1928853 2.4944964 1.9087193 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 220.5866026646 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988165 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= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-04 5.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101572 0.000439228 0.000069772 2 1 -0.000085021 0.000109864 0.000215179 3 6 0.000020454 0.000060755 -0.000057351 4 1 -0.000003959 0.000014428 -0.000014085 5 1 0.000011259 -0.000003667 -0.000017912 6 6 0.000383750 -0.000483659 0.000160054 7 1 0.000132542 -0.000126069 -0.000219572 8 1 0.000042422 -0.000010717 0.000023599 9 6 -0.000101800 0.000439152 -0.000069766 10 1 0.000084959 0.000109905 -0.000215163 11 6 -0.000383498 -0.000483841 -0.000160061 12 1 -0.000042416 -0.000010739 -0.000023599 13 1 -0.000132470 -0.000126134 0.000219554 14 6 -0.000020488 0.000060739 0.000057353 15 1 -0.000011257 -0.000003674 0.000017913 16 1 0.000003952 0.000014429 0.000014085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483841 RMS 0.000179457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 21 Maximum DWI gradient std dev = 0.238095392 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.99527 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540037 0.023239 -0.279219 2 1 0 1.796037 -0.073182 -1.321233 3 6 0 0.722620 -1.108768 0.289385 4 1 0 1.196293 -2.054982 0.044643 5 1 0 0.676966 -1.034159 1.370396 6 6 0 1.919103 1.091581 0.388630 7 1 0 1.675002 1.227698 1.426314 8 1 0 2.484999 1.877532 -0.074268 9 6 0 -1.540049 0.022434 0.279220 10 1 0 -1.795997 -0.074132 1.321233 11 6 0 -1.919672 1.090585 -0.388618 12 1 0 -2.485978 1.876236 0.074289 13 1 0 -1.675643 1.226841 -1.426301 14 6 0 -0.722042 -1.109141 -0.289398 15 1 0 -0.676427 -1.034495 -1.370408 16 1 0 -1.195222 -2.055604 -0.044666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.507621 2.195165 0.000000 4 H 2.131209 2.480492 1.086087 0.000000 5 H 2.141078 3.069310 1.084544 1.751971 0.000000 6 C 1.315700 2.072547 2.506582 3.246789 2.650573 7 H 2.092315 3.042360 2.767438 3.593629 2.472893 8 H 2.091258 2.415549 3.486576 4.139996 3.719406 9 C 3.130301 3.701359 2.529702 3.443581 2.687416 10 H 3.701358 4.459297 2.911806 3.808838 2.653227 11 C 3.622262 4.003825 3.504076 4.448769 3.788297 12 H 4.446050 4.907480 4.387666 5.386508 4.489376 13 H 3.620090 3.708592 3.761690 4.602396 4.297487 14 C 2.529702 2.911806 1.556291 2.164766 2.172041 15 H 2.687416 2.653227 2.172041 2.559461 3.056743 16 H 3.443581 3.808838 2.164766 2.393183 2.559461 6 7 8 9 10 6 C 0.000000 7 H 1.074663 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.622261 3.620088 4.446049 0.000000 10 H 4.003823 3.708589 4.907478 1.077323 0.000000 11 C 3.916670 4.029200 4.485446 1.315700 2.072547 12 H 4.485446 4.422931 4.973197 2.091258 2.415549 13 H 4.029201 4.400481 4.422933 2.092315 3.042360 14 C 3.504075 3.761689 4.387666 1.507621 2.195165 15 H 3.788296 4.297486 4.489376 2.141078 3.069310 16 H 4.448768 4.602395 5.386508 2.131209 2.480492 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074663 1.824863 0.000000 14 C 2.506582 3.486576 2.767438 0.000000 15 H 2.650573 3.719406 2.472893 1.084544 0.000000 16 H 3.246788 4.139996 3.593628 1.086087 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): 5.2295196 2.4628281 1.8970936 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 220.3791653754 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691083647 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= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-04 5.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 0.000101393 0.000443947 0.000070792 2 1 -0.000085018 0.000111530 0.000244948 3 6 0.000023344 0.000043488 -0.000062232 4 1 -0.000006730 0.000018569 -0.000014167 5 1 0.000012897 -0.000005305 -0.000024859 6 6 0.000317999 -0.000476062 0.000150992 7 1 0.000125305 -0.000127335 -0.000250609 8 1 0.000035692 -0.000008693 0.000027130 9 6 -0.000101623 0.000443879 -0.000070786 10 1 0.000084956 0.000111573 -0.000244935 11 6 -0.000317752 -0.000476214 -0.000150998 12 1 -0.000035687 -0.000008712 -0.000027130 13 1 -0.000125234 -0.000127399 0.000250595 14 6 -0.000023369 0.000043473 0.000062233 15 1 -0.000012894 -0.000005312 0.000024860 16 1 0.000006720 0.000018572 0.000014168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476214 RMS 0.000176435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000412 at pt 23 Maximum DWI gradient std dev = 0.276765830 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 11.30948 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537687 0.030014 -0.279986 2 1 0 1.771313 -0.050218 -1.328643 3 6 0 0.723737 -1.105889 0.285820 4 1 0 1.197649 -2.050179 0.033727 5 1 0 0.683497 -1.037251 1.367504 6 6 0 1.940982 1.082523 0.398715 7 1 0 1.720069 1.202206 1.443664 8 1 0 2.504724 1.871340 -0.061899 9 6 0 -1.537702 0.029210 0.279986 10 1 0 -1.771286 -0.051156 1.328642 11 6 0 -1.941546 1.081516 -0.398702 12 1 0 -2.505699 1.870034 0.061920 13 1 0 -1.720696 1.201325 -1.443651 14 6 0 -0.723160 -1.106263 -0.285833 15 1 0 -0.682956 -1.037592 -1.367516 16 1 0 -1.196580 -2.050802 -0.033751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195074 0.000000 4 H 2.131019 2.486963 1.086198 0.000000 5 H 2.140775 3.070307 1.084606 1.751951 0.000000 6 C 1.315696 2.072596 2.506707 3.240305 2.648257 7 H 2.092431 3.042512 2.767776 3.583134 2.468896 8 H 2.091221 2.415558 3.486649 4.134719 3.717521 9 C 3.125954 3.680160 2.530334 3.444800 2.693281 10 H 3.680159 4.428450 2.902598 3.806241 2.645723 11 C 3.636594 3.991357 3.515259 4.455227 3.807822 12 H 4.455507 4.890180 4.397215 5.392925 4.508639 13 H 3.652828 3.711296 3.780154 4.612121 4.323651 14 C 2.530334 2.902599 1.555731 2.163932 2.171858 15 H 2.693281 2.645724 2.171858 2.554504 3.057373 16 H 3.444800 3.806241 2.163932 2.395180 2.554504 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636593 3.652826 4.455506 0.000000 10 H 3.991356 3.711294 4.890179 1.077358 0.000000 11 C 3.963571 4.100769 4.528418 1.315696 2.072596 12 H 4.528418 4.495812 5.011952 2.091221 2.415558 13 H 4.100770 4.491710 4.495813 2.092430 3.042512 14 C 3.515258 3.780153 4.397215 1.507623 2.195074 15 H 3.807822 4.323651 4.508639 2.140775 3.070307 16 H 4.455227 4.612121 5.392925 2.131019 2.486963 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074731 1.824869 0.000000 14 C 2.506707 3.486649 2.767776 0.000000 15 H 2.648257 3.717521 2.468896 1.084606 0.000000 16 H 3.240305 4.134718 3.583133 1.086198 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): 5.2670202 2.4329935 1.8860385 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 220.1881794923 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172484 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= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 8.31D-09. 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 0.000104146 0.000442547 0.000073532 2 1 -0.000082041 0.000109939 0.000268278 3 6 0.000024755 0.000031437 -0.000063193 4 1 -0.000009228 0.000022381 -0.000013283 5 1 0.000013759 -0.000005975 -0.000030517 6 6 0.000267557 -0.000466920 0.000139504 7 1 0.000116702 -0.000125368 -0.000274830 8 1 0.000030554 -0.000007918 0.000029823 9 6 -0.000104376 0.000442483 -0.000073526 10 1 0.000081981 0.000109982 -0.000268268 11 6 -0.000267315 -0.000467050 -0.000139510 12 1 -0.000030550 -0.000007934 -0.000029823 13 1 -0.000116634 -0.000125430 0.000274820 14 6 -0.000024773 0.000031422 0.000063194 15 1 -0.000013756 -0.000005982 0.000030518 16 1 0.000009216 0.000022386 0.000013283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467050 RMS 0.000173950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309582357 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.62372 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534945 0.037198 -0.280491 2 1 0 1.745869 -0.025833 -1.335141 3 6 0 0.724925 -1.103160 0.282019 4 1 0 1.199150 -2.045224 0.021861 5 1 0 0.690429 -1.041162 1.364360 6 6 0 1.962371 1.073230 0.408717 7 1 0 1.764936 1.175450 1.460257 8 1 0 2.523593 1.865362 -0.049247 9 6 0 -1.534964 0.036395 0.280491 10 1 0 -1.745855 -0.026758 1.335141 11 6 0 -1.962930 1.072212 -0.408705 12 1 0 -2.524564 1.864046 0.049268 13 1 0 -1.765549 1.174546 -1.460244 14 6 0 -0.724350 -1.103534 -0.282032 15 1 0 -0.689886 -1.041506 -1.364372 16 1 0 -1.198084 -2.045848 -0.021885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130881 2.493651 1.086304 0.000000 5 H 2.140468 3.071181 1.084664 1.751925 0.000000 6 C 1.315698 2.072644 2.506790 3.233716 2.646081 7 H 2.092538 3.042646 2.768019 3.572371 2.465183 8 H 2.091191 2.415574 3.486698 4.129393 3.715731 9 C 3.120744 3.657596 2.530946 3.446071 2.699681 10 H 3.657595 4.395741 2.893520 3.804203 2.639195 11 C 3.650044 3.977333 3.526174 4.461227 3.827587 12 H 4.463825 4.870814 4.406548 5.398999 4.528342 13 H 3.684920 3.713033 3.798142 4.620930 4.349664 14 C 2.530946 2.893520 1.555169 2.163096 2.171658 15 H 2.699681 2.639195 2.171658 2.549030 3.057982 16 H 3.446071 3.804204 2.163096 2.397634 2.549030 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 3.650044 3.684919 4.463824 0.000000 10 H 3.977332 3.713032 4.870814 1.077381 0.000000 11 C 4.009509 4.171409 4.570249 1.315698 2.072644 12 H 4.570249 4.567808 5.049118 2.091191 2.415574 13 H 4.171410 4.581882 4.567808 2.092538 3.042646 14 C 3.526174 3.798142 4.406548 1.507636 2.195032 15 H 3.827587 4.349664 4.528342 2.140468 3.071181 16 H 4.461227 4.620930 5.398999 2.130881 2.493651 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506790 3.486698 2.768019 0.000000 15 H 2.646081 3.715731 2.465183 1.084664 0.000000 16 H 3.233716 4.129393 3.572371 1.086304 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): 5.3058693 2.4045750 1.8753578 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 220.0101627032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255529 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= 4.42D-02 4.55D-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= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108866 0.000437361 0.000077499 2 1 -0.000076743 0.000105998 0.000286367 3 6 0.000025101 0.000023004 -0.000061696 4 1 -0.000011225 0.000025465 -0.000011874 5 1 0.000014000 -0.000006033 -0.000034716 6 6 0.000226179 -0.000456887 0.000125969 7 1 0.000106821 -0.000121033 -0.000293591 8 1 0.000026593 -0.000007766 0.000031625 9 6 -0.000109092 0.000437298 -0.000077493 10 1 0.000076686 0.000106040 -0.000286360 11 6 -0.000225942 -0.000456998 -0.000125975 12 1 -0.000026589 -0.000007780 -0.000031625 13 1 -0.000106756 -0.000121090 0.000293584 14 6 -0.000025114 0.000022989 0.000061696 15 1 -0.000013997 -0.000006040 0.000034716 16 1 0.000011212 0.000025471 0.000011874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456998 RMS 0.000171437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338345942 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.93797 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531940 0.044707 -0.280681 2 1 0 1.719965 -0.000320 -1.340584 3 6 0 0.726143 -1.100503 0.278091 4 1 0 1.200726 -2.040099 0.009377 5 1 0 0.697571 -1.045639 1.361043 6 6 0 1.983413 1.063704 0.418536 7 1 0 1.809619 1.147642 1.475899 8 1 0 2.541892 1.859462 -0.036454 9 6 0 -1.531963 0.043905 0.280682 10 1 0 -1.719964 -0.001232 1.340584 11 6 0 -1.983968 1.062675 -0.418524 12 1 0 -2.542860 1.858137 0.036475 13 1 0 -1.810217 1.146715 -1.475886 14 6 0 -0.725569 -1.100878 -0.278103 15 1 0 -0.697026 -1.045987 -1.361055 16 1 0 -1.199663 -2.040724 -0.009400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507660 2.195038 0.000000 4 H 2.130786 2.500540 1.086406 0.000000 5 H 2.140159 3.071932 1.084717 1.751889 0.000000 6 C 1.315709 2.072693 2.506840 3.227012 2.644057 7 H 2.092641 3.042767 2.768180 3.561338 2.461772 8 H 2.091169 2.415598 3.486729 4.124003 3.714045 9 C 3.114904 3.633936 2.531544 3.447357 2.706494 10 H 3.633936 4.361396 2.884567 3.802568 2.633569 11 C 3.662904 3.962230 3.536850 4.466831 3.847402 12 H 4.471366 4.849931 4.415689 5.404759 4.548274 13 H 3.716578 3.714321 3.815697 4.628992 4.375338 14 C 2.531544 2.884568 1.554612 2.162266 2.171446 15 H 2.706494 2.633569 2.171446 2.543188 3.058548 16 H 3.447357 3.802568 2.162266 2.400462 2.543188 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.662903 3.716577 4.471366 0.000000 10 H 3.962230 3.714320 4.849931 1.077393 0.000000 11 C 4.054723 4.241150 4.611317 1.315709 2.072693 12 H 4.611317 4.639054 5.085275 2.091169 2.415598 13 H 4.241150 4.670787 4.639054 2.092641 3.042767 14 C 3.536850 3.815697 4.415689 1.507660 2.195038 15 H 3.847401 4.375338 4.548274 2.140159 3.071932 16 H 4.466831 4.628992 5.404759 2.130786 2.500540 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074833 1.824862 0.000000 14 C 2.506840 3.486729 2.768180 0.000000 15 H 2.644057 3.714045 2.461772 1.084717 0.000000 16 H 3.227012 4.124003 3.561338 1.086406 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): 5.3464616 2.3772590 1.8649040 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 219.8423975802 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333045 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= 4.45D-02 4.55D-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= 7.66D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115128 0.000429453 0.000082164 2 1 -0.000069662 0.000100297 0.000300484 3 6 0.000024652 0.000016871 -0.000058478 4 1 -0.000012735 0.000027776 -0.000010131 5 1 0.000013755 -0.000005681 -0.000037641 6 6 0.000189168 -0.000445828 0.000110543 7 1 0.000095773 -0.000114906 -0.000308301 8 1 0.000023393 -0.000007883 0.000032612 9 6 -0.000115351 0.000429390 -0.000082159 10 1 0.000069609 0.000100336 -0.000300479 11 6 -0.000188936 -0.000445922 -0.000110549 12 1 -0.000023389 -0.000007895 -0.000032612 13 1 -0.000095712 -0.000114959 0.000308296 14 6 -0.000024661 0.000016857 0.000058478 15 1 -0.000013752 -0.000005689 0.000037641 16 1 0.000012721 0.000027783 0.000010131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445922 RMS 0.000168632 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 = 0.000000448 at pt 44 Maximum DWI gradient std dev = 0.365582784 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.25222 # 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 1.528768 0.052480 -0.280521 2 1 0 1.693796 0.026109 -1.344877 3 6 0 0.727362 -1.097861 0.274109 4 1 0 1.202327 -2.034788 -0.003491 5 1 0 0.704791 -1.050499 1.357606 6 6 0 2.004216 1.053946 0.428106 7 1 0 1.854128 1.118933 1.490462 8 1 0 2.559832 1.853544 -0.023614 9 6 0 -1.528795 0.051680 0.280522 10 1 0 -1.693809 0.025211 1.344878 11 6 0 -2.004765 1.052906 -0.428094 12 1 0 -2.560798 1.852210 0.023635 13 1 0 -1.854711 1.117984 -1.490449 14 6 0 -0.726790 -1.098237 -0.274122 15 1 0 -0.704244 -1.050851 -1.357618 16 1 0 -1.201266 -2.035415 0.003468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195090 0.000000 4 H 2.130727 2.507619 1.086502 0.000000 5 H 2.139851 3.072561 1.084766 1.751843 0.000000 6 C 1.315727 2.072746 2.506859 3.220183 2.642189 7 H 2.092741 3.042880 2.768265 3.550028 2.458671 8 H 2.091155 2.415632 3.486743 4.118538 3.712467 9 C 3.108611 3.609386 2.532139 3.448628 2.713635 10 H 3.609386 4.325581 2.875744 3.801223 2.628802 11 C 3.675389 3.946411 3.547310 4.472089 3.867135 12 H 4.478402 4.827944 4.424664 5.410230 4.568289 13 H 3.747954 3.715547 3.832850 4.636431 4.400544 14 C 2.532139 2.875744 1.554064 2.161448 2.171230 15 H 2.713635 2.628802 2.171230 2.537086 3.059056 16 H 3.448628 3.801223 2.161448 2.403603 2.537086 6 7 8 9 10 6 C 0.000000 7 H 1.074872 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.675389 3.747953 4.478402 0.000000 10 H 3.946411 3.715546 4.827943 1.077397 0.000000 11 C 4.099391 4.310020 4.651900 1.315727 2.072746 12 H 4.651900 4.709655 5.120848 2.091155 2.415632 13 H 4.310020 4.758290 4.709655 2.092741 3.042880 14 C 3.547309 3.832850 4.424664 1.507697 2.195090 15 H 3.867135 4.400544 4.568289 2.139851 3.072561 16 H 4.472089 4.636431 5.410230 2.130727 2.507619 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074872 1.824855 0.000000 14 C 2.506859 3.486743 2.768265 0.000000 15 H 2.642189 3.712467 2.458671 1.084766 0.000000 16 H 3.220183 4.118538 3.550028 1.086502 1.751843 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): 5.3891170 2.3508167 1.8545692 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 219.6828132948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691404831 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= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122805 0.000419061 0.000087045 2 1 -0.000061143 0.000093147 0.000311533 3 6 0.000023559 0.000012069 -0.000053827 4 1 -0.000013838 0.000029372 -0.000008110 5 1 0.000013113 -0.000005025 -0.000039522 6 6 0.000153099 -0.000433174 0.000093186 7 1 0.000083593 -0.000107291 -0.000319977 8 1 0.000020608 -0.000008071 0.000032862 9 6 -0.000123023 0.000418996 -0.000087040 10 1 0.000061094 0.000093181 -0.000311530 11 6 -0.000152874 -0.000433250 -0.000093191 12 1 -0.000020604 -0.000008081 -0.000032862 13 1 -0.000083536 -0.000107337 0.000319974 14 6 -0.000023565 0.000012056 0.000053827 15 1 -0.000013110 -0.000005033 0.000039522 16 1 0.000013823 0.000029379 0.000008110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433250 RMS 0.000165382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.394006142 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.56648 # 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 1.525509 0.060469 -0.279986 2 1 0 1.667526 0.053286 -1.347953 3 6 0 0.728562 -1.095189 0.270133 4 1 0 1.203917 -2.029280 -0.016562 5 1 0 0.711989 -1.055599 1.354094 6 6 0 2.024860 1.043954 0.437378 7 1 0 1.898463 1.089442 1.503857 8 1 0 2.577580 1.847530 -0.010796 9 6 0 -1.525540 0.059671 0.279987 10 1 0 -1.667554 0.052402 1.347954 11 6 0 -2.025404 1.042904 -0.437366 12 1 0 -2.578542 1.846187 0.010816 13 1 0 -1.899031 1.088469 -1.503844 14 6 0 -0.727991 -1.095565 -0.270145 15 1 0 -0.711439 -1.055955 -1.354106 16 1 0 -1.202859 -2.029908 0.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507747 2.195188 0.000000 4 H 2.130697 2.514879 1.086593 0.000000 5 H 2.139543 3.073067 1.084811 1.751784 0.000000 6 C 1.315753 2.072805 2.506849 3.213220 2.640478 7 H 2.092839 3.042987 2.768276 3.538431 2.455881 8 H 2.091149 2.415678 3.486744 4.112985 3.710999 9 C 3.102011 3.584118 2.532740 3.449869 2.721042 10 H 3.584118 4.288435 2.867060 3.800085 2.624867 11 C 3.687673 3.930172 3.557573 4.477042 3.886691 12 H 4.485152 4.805190 4.433494 5.415440 4.588284 13 H 3.779165 3.717020 3.849623 4.643345 4.425185 14 C 2.532740 2.867060 1.553527 2.160647 2.171012 15 H 2.721042 2.624867 2.171012 2.530805 3.059493 16 H 3.449869 3.800085 2.160647 2.407003 2.530805 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 3.687673 3.779165 4.485152 0.000000 10 H 3.930172 3.717020 4.805190 1.077392 0.000000 11 C 4.143648 4.378042 4.692212 1.315753 2.072805 12 H 4.692212 4.779688 5.156168 2.091149 2.415678 13 H 4.378042 4.844299 4.779688 2.092839 3.042987 14 C 3.557573 3.849623 4.433494 1.507747 2.195188 15 H 3.886691 4.425185 4.588284 2.139543 3.073067 16 H 4.477042 4.643345 5.415440 2.130697 2.514880 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 2.640478 3.710999 2.455881 1.084811 0.000000 16 H 3.213220 4.112985 3.538431 1.086593 1.751784 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): 5.4341098 2.3250719 1.8442701 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 219.5297368035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470302 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= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131905 0.000405993 0.000091720 2 1 -0.000051368 0.000084682 0.000319953 3 6 0.000021891 0.000007928 -0.000047796 4 1 -0.000014596 0.000030286 -0.000005816 5 1 0.000012120 -0.000004117 -0.000040509 6 6 0.000115458 -0.000418184 0.000073730 7 1 0.000070245 -0.000098306 -0.000329154 8 1 0.000017977 -0.000008203 0.000032396 9 6 -0.000132116 0.000405923 -0.000091716 10 1 0.000051324 0.000084712 -0.000319950 11 6 -0.000115240 -0.000418242 -0.000073735 12 1 -0.000017973 -0.000008212 -0.000032396 13 1 -0.000070193 -0.000098346 0.000329151 14 6 -0.000021896 0.000007916 0.000047796 15 1 -0.000012118 -0.000004124 0.000040509 16 1 0.000014580 0.000030294 0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418242 RMS 0.000161586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426744067 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.88074 # 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 1.522238 0.068633 -0.279057 2 1 0 1.641313 0.081059 -1.349764 3 6 0 0.729725 -1.092444 0.266212 4 1 0 1.205468 -2.023567 -0.029675 5 1 0 0.719075 -1.060813 1.350549 6 6 0 2.045419 1.033730 0.446314 7 1 0 1.942615 1.059273 1.516017 8 1 0 2.595285 1.841350 0.001944 9 6 0 -1.522274 0.067837 0.279058 10 1 0 -1.641355 0.080188 1.349765 11 6 0 -2.045957 1.032669 -0.446303 12 1 0 -2.596244 1.839997 -0.001923 13 1 0 -1.943167 1.058278 -1.516005 14 6 0 -0.729156 -1.092821 -0.266224 15 1 0 -0.718522 -1.061172 -1.350561 16 1 0 -1.204413 -2.024195 0.029652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507811 2.195332 0.000000 4 H 2.130689 2.522310 1.086678 0.000000 5 H 2.139237 3.073449 1.084851 1.751711 0.000000 6 C 1.315786 2.072868 2.506811 3.206111 2.638928 7 H 2.092934 3.043088 2.768213 3.526536 2.453405 8 H 2.091152 2.415740 3.486732 4.107332 3.709643 9 C 3.095245 3.558303 2.533361 3.451066 2.728661 10 H 3.558303 4.250103 2.858527 3.799084 2.621739 11 C 3.699913 3.913792 3.567660 4.481732 3.905989 12 H 4.491818 4.781991 4.442205 5.420416 4.608169 13 H 3.810311 3.719017 3.866038 4.649822 4.449181 14 C 2.533361 2.858527 1.553004 2.159864 2.170795 15 H 2.728661 2.621739 2.170795 2.524417 3.059850 16 H 3.451066 3.799084 2.159864 2.410611 2.524417 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.699913 3.810311 4.491818 0.000000 10 H 3.913792 3.719017 4.781991 1.077380 0.000000 11 C 4.187615 4.445235 4.732443 1.315786 2.072868 12 H 4.732443 4.849218 5.191531 2.091152 2.415740 13 H 4.445235 4.928738 4.849218 2.092934 3.043088 14 C 3.567660 3.866038 4.442205 1.507811 2.195332 15 H 3.905989 4.449181 4.608169 2.139237 3.073449 16 H 4.481732 4.649822 5.420416 2.130689 2.522310 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074934 1.824839 0.000000 14 C 2.506811 3.486732 2.768213 0.000000 15 H 2.638928 3.709643 2.453405 1.084851 0.000000 16 H 3.206111 4.107332 3.526536 1.086678 1.751711 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): 5.4817020 2.2998720 1.8339343 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 219.3816396974 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528545 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= 4.52D-02 4.55D-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= 8.86D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142450 0.000389894 0.000095830 2 1 -0.000040435 0.000074961 0.000325743 3 6 0.000019679 0.000003978 -0.000040352 4 1 -0.000015029 0.000030488 -0.000003253 5 1 0.000010796 -0.000002993 -0.000040637 6 6 0.000074353 -0.000400103 0.000051972 7 1 0.000055668 -0.000087983 -0.000335911 8 1 0.000015307 -0.000008174 0.000031171 9 6 -0.000142653 0.000389819 -0.000095826 10 1 0.000040396 0.000074986 -0.000325741 11 6 -0.000074145 -0.000400140 -0.000051977 12 1 -0.000015302 -0.000008181 -0.000031171 13 1 -0.000055622 -0.000088015 0.000335909 14 6 -0.000019682 0.000003967 0.000040352 15 1 -0.000010794 -0.000002999 0.000040637 16 1 0.000015013 0.000030496 0.000003253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400140 RMS 0.000157201 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 = 0.467830058 at pt 345 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 13.19499 # 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 1.519037 0.076926 -0.277718 2 1 0 1.615331 0.109268 -1.350278 3 6 0 0.730835 -1.089584 0.262400 4 1 0 1.206952 -2.017643 -0.042660 5 1 0 0.725956 -1.066006 1.347019 6 6 0 2.065965 1.023272 0.454879 7 1 0 1.986568 1.028541 1.526888 8 1 0 2.613106 1.834928 0.014541 9 6 0 -1.519077 0.076132 0.277719 10 1 0 -1.615388 0.108411 1.350280 11 6 0 -2.066498 1.022200 -0.454868 12 1 0 -2.614062 1.833566 -0.014520 13 1 0 -1.987104 1.027522 -1.526877 14 6 0 -0.730267 -1.089961 -0.262412 15 1 0 -0.725400 -1.066369 -1.347031 16 1 0 -1.205901 -2.018272 0.042637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195520 0.000000 4 H 2.130697 2.529899 1.086758 0.000000 5 H 2.138935 3.073706 1.084887 1.751622 0.000000 6 C 1.315826 2.072937 2.506747 3.198845 2.637541 7 H 2.093026 3.043183 2.768076 3.514330 2.451249 8 H 2.091165 2.415820 3.486709 4.101565 3.708402 9 C 3.088469 3.532136 2.534015 3.452212 2.736431 10 H 3.532136 4.210767 2.850164 3.798156 2.619381 11 C 3.712275 3.897573 3.577594 4.486205 3.924946 12 H 4.498617 4.758699 4.450822 5.425195 4.627853 13 H 3.841491 3.721816 3.882118 4.655956 4.472452 14 C 2.534015 2.850164 1.552497 2.159098 2.170582 15 H 2.736431 2.619381 2.170582 2.517994 3.060121 16 H 3.452212 3.798156 2.159098 2.414360 2.517994 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 3.712275 3.841491 4.498617 0.000000 10 H 3.897573 3.721816 4.758699 1.077360 0.000000 11 C 4.231418 4.511624 4.772794 1.315826 2.072937 12 H 4.772794 4.918313 5.227248 2.091165 2.415820 13 H 4.511624 5.011542 4.918313 2.093026 3.043183 14 C 3.577594 3.882118 4.450822 1.507891 2.195520 15 H 3.924946 4.472452 4.627853 2.138935 3.073706 16 H 4.486205 4.655956 5.425195 2.130697 2.529899 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506747 3.486709 2.768076 0.000000 15 H 2.637541 3.708402 2.451249 1.084887 0.000000 16 H 3.198845 4.101565 3.514330 1.086758 1.751622 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): 5.5321744 2.2750618 1.8234885 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 219.2369098842 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\f\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578389 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= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. 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 0.000154343 0.000370414 0.000099070 2 1 -0.000028431 0.000064052 0.000328486 3 6 0.000016949 -0.000000140 -0.000031507 4 1 -0.000015103 0.000029868 -0.000000467 5 1 0.000009151 -0.000001703 -0.000039831 6 6 0.000028292 -0.000378222 0.000027750 7 1 0.000039824 -0.000076345 -0.000339891 8 1 0.000012447 -0.000007867 0.000029085 9 6 -0.000154536 0.000370334 -0.000099066 10 1 0.000028397 0.000064071 -0.000328484 11 6 -0.000028095 -0.000378236 -0.000027754 12 1 -0.000012443 -0.000007873 -0.000029085 13 1 -0.000039785 -0.000076370 0.000339890 14 6 -0.000016949 -0.000000149 0.000031507 15 1 -0.000009150 -0.000001709 0.000039831 16 1 0.000015087 0.000029876 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378236 RMS 0.000152255 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 = 0.523488703 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 13.50925 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 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 0.31430 3 -0.00464 0.62849 4 -0.00963 0.94268 5 -0.01550 1.25684 6 -0.02164 1.57099 7 -0.02765 1.88512 8 -0.03322 2.19919 9 -0.03820 2.51316 10 -0.04253 2.82702 11 -0.04627 3.14087 12 -0.04953 3.45484 13 -0.05238 3.76896 14 -0.05489 4.08314 15 -0.05711 4.39737 16 -0.05906 4.71160 17 -0.06078 5.02585 18 -0.06230 5.34010 19 -0.06363 5.65434 20 -0.06480 5.96859 21 -0.06583 6.28284 22 -0.06674 6.59709 23 -0.06753 6.91136 24 -0.06823 7.22563 25 -0.06883 7.53991 26 -0.06935 7.85419 27 -0.06980 8.16845 28 -0.07018 8.48270 29 -0.07050 8.79691 30 -0.07076 9.11106 31 -0.07098 9.42514 32 -0.07117 9.73913 33 -0.07132 10.05308 34 -0.07145 10.36705 35 -0.07156 10.68112 36 -0.07167 10.99527 37 -0.07176 11.30948 38 -0.07185 11.62372 39 -0.07193 11.93797 40 -0.07201 12.25222 41 -0.07208 12.56648 42 -0.07215 12.88074 43 -0.07221 13.19499 44 -0.07226 13.50925 -------------------------------------------------------------------------- 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 1.519037 0.076926 -0.277718 2 1 0 1.615331 0.109268 -1.350278 3 6 0 0.730835 -1.089584 0.262400 4 1 0 1.206952 -2.017643 -0.042660 5 1 0 0.725956 -1.066006 1.347019 6 6 0 2.065965 1.023272 0.454879 7 1 0 1.986568 1.028541 1.526888 8 1 0 2.613106 1.834928 0.014541 9 6 0 -1.519077 0.076132 0.277719 10 1 0 -1.615388 0.108411 1.350280 11 6 0 -2.066498 1.022200 -0.454868 12 1 0 -2.614062 1.833566 -0.014520 13 1 0 -1.987104 1.027522 -1.526877 14 6 0 -0.730267 -1.089961 -0.262412 15 1 0 -0.725400 -1.066369 -1.347031 16 1 0 -1.205901 -2.018272 0.042637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195520 0.000000 4 H 2.130697 2.529899 1.086758 0.000000 5 H 2.138935 3.073706 1.084887 1.751622 0.000000 6 C 1.315826 2.072937 2.506747 3.198845 2.637541 7 H 2.093026 3.043183 2.768076 3.514330 2.451249 8 H 2.091165 2.415820 3.486709 4.101565 3.708402 9 C 3.088469 3.532136 2.534015 3.452212 2.736431 10 H 3.532136 4.210767 2.850164 3.798156 2.619381 11 C 3.712275 3.897573 3.577594 4.486205 3.924946 12 H 4.498617 4.758699 4.450822 5.425195 4.627853 13 H 3.841491 3.721816 3.882118 4.655956 4.472452 14 C 2.534015 2.850164 1.552497 2.159098 2.170582 15 H 2.736431 2.619381 2.170582 2.517994 3.060121 16 H 3.452212 3.798156 2.159098 2.414360 2.517994 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 3.712275 3.841491 4.498617 0.000000 10 H 3.897573 3.721816 4.758699 1.077360 0.000000 11 C 4.231418 4.511624 4.772794 1.315826 2.072937 12 H 4.772794 4.918313 5.227248 2.091165 2.415820 13 H 4.511624 5.011542 4.918313 2.093026 3.043183 14 C 3.577594 3.882118 4.450822 1.507891 2.195520 15 H 3.924946 4.472452 4.627853 2.138935 3.073706 16 H 4.486205 4.655956 5.425195 2.130697 2.529899 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506747 3.486709 2.768076 0.000000 15 H 2.637541 3.708402 2.451249 1.084887 0.000000 16 H 3.198845 4.101565 3.514330 1.086758 1.751622 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): 5.5321744 2.2750618 1.8234885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35857 0.36340 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89769 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62996 1.66648 Alpha virt. eigenvalues -- 1.71650 1.77848 1.97616 2.18220 2.27666 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267901 0.398272 0.268849 -0.048454 -0.049948 0.548309 2 H 0.398272 0.462426 -0.041344 -0.000442 0.002264 -0.040427 3 C 0.268849 -0.041344 5.459648 0.387635 0.391173 -0.078621 4 H -0.048454 -0.000442 0.387635 0.504490 -0.023300 0.000916 5 H -0.049948 0.002264 0.391173 -0.023300 0.500303 0.001886 6 C 0.548309 -0.040427 -0.078621 0.000916 0.001886 5.185858 7 H -0.054758 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001072 0.000144 -0.091711 0.003914 -0.001502 0.000819 10 H 0.000144 0.000013 -0.000210 -0.000032 0.001932 0.000025 11 C 0.000819 0.000025 0.000742 -0.000048 0.000118 -0.000011 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 14 C -0.091711 -0.000210 0.246640 -0.044727 -0.041276 0.000742 15 H -0.001502 0.001932 -0.041276 -0.000988 0.002894 0.000118 16 H 0.003914 -0.000032 -0.044727 -0.001539 -0.000988 -0.000048 7 8 9 10 11 12 1 C -0.054758 -0.051179 0.001072 0.000144 0.000819 0.000007 2 H 0.002328 -0.002170 0.000144 0.000013 0.000025 0.000000 3 C -0.002003 0.002621 -0.091711 -0.000210 0.000742 -0.000071 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.000048 0.000001 5 H 0.002350 0.000054 -0.001502 0.001932 0.000118 0.000000 6 C 0.399826 0.396277 0.000819 0.000025 -0.000011 0.000009 7 H 0.471514 -0.021811 0.000060 0.000032 0.000002 0.000000 8 H -0.021811 0.467701 0.000007 0.000000 0.000009 0.000000 9 C 0.000060 0.000007 5.267901 0.398272 0.548309 -0.051179 10 H 0.000032 0.000000 0.398272 0.462426 -0.040427 -0.002170 11 C 0.000002 0.000009 0.548309 -0.040427 5.185858 0.396277 12 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.467701 13 H 0.000000 0.000000 -0.054758 0.002328 0.399826 -0.021811 14 C -0.000006 -0.000071 0.268849 -0.041344 -0.078621 0.002621 15 H 0.000006 0.000000 -0.049948 0.002264 0.001886 0.000054 16 H 0.000000 0.000001 -0.048454 -0.000442 0.000916 -0.000063 13 14 15 16 1 C 0.000060 -0.091711 -0.001502 0.003914 2 H 0.000032 -0.000210 0.001932 -0.000032 3 C -0.000006 0.246640 -0.041276 -0.044727 4 H 0.000000 -0.044727 -0.000988 -0.001539 5 H 0.000006 -0.041276 0.002894 -0.000988 6 C 0.000002 0.000742 0.000118 -0.000048 7 H 0.000000 -0.000006 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054758 0.268849 -0.049948 -0.048454 10 H 0.002328 -0.041344 0.002264 -0.000442 11 C 0.399826 -0.078621 0.001886 0.000916 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471514 -0.002003 0.002350 0.000067 14 C -0.002003 5.459648 0.391173 0.387635 15 H 0.002350 0.391173 0.500303 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504490 Mulliken charges: 1 1 C -0.191796 2 H 0.217190 3 C -0.457338 4 H 0.222571 5 H 0.214035 6 C -0.415680 7 H 0.202394 8 H 0.208624 9 C -0.191796 10 H 0.217190 11 C -0.415680 12 H 0.208624 13 H 0.202394 14 C -0.457338 15 H 0.214035 16 H 0.222571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025394 3 C -0.020732 6 C -0.004662 9 C 0.025394 11 C -0.004662 14 C -0.020732 APT charges: 1 1 C -0.480165 2 H 0.423394 3 C -0.914511 4 H 0.501434 5 H 0.382125 6 C -0.903128 7 H 0.394866 8 H 0.595985 9 C -0.480165 10 H 0.423394 11 C -0.903128 12 H 0.595985 13 H 0.394866 14 C -0.914511 15 H 0.382125 16 H 0.501434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056772 3 C -0.030952 6 C 0.087723 9 C -0.056772 11 C 0.087723 14 C -0.030952 Electronic spatial extent (au): = 723.6679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1936 ZZ= -36.3212 XY= -0.0010 XZ= -0.5902 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1270 YY= 0.6273 ZZ= 2.4997 XY= -0.0010 XZ= -0.5902 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= -0.6035 ZZZ= 0.0000 XYY= 0.0041 XXY= 7.6796 XXZ= -0.0004 XZZ= -0.0003 YZZ= 1.1674 YYZ= 0.0005 XYZ= 0.9357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1112 YYYY= -258.8160 ZZZZ= -99.8238 XXXY= -0.0740 XXXZ= -38.0296 YYYX= -0.0354 YYYZ= -0.0094 ZZZX= -28.6801 ZZZY= -0.0080 XXYY= -131.7595 XXZZ= -117.7477 YYZZ= -63.0281 XXYZ= -0.0040 YYXZ= -11.5278 ZZXY= -0.0142 N-N= 2.192369098842D+02 E-N=-9.767351498903D+02 KE= 2.312753348152D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.608 -0.004 52.560 4.465 0.001 52.011 This type of calculation cannot be archived. IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 6 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:52:30 2015.