Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5548. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,recorrect=yes,calcfc) hf/3-21g ge om=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1,131=2/1,23; 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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1,131=2/23(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=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=1,131=2/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70769 -0.58998 -1.34921 H 0.88494 -0.272 -2.3599 H 0.30209 -1.57832 -1.24954 C 1.43797 -0.0407 -0.31332 H 1.99943 0.85612 -0.50881 C 1.22549 -0.40146 1.00302 H 0.84831 -1.37923 1.23295 H 1.79751 0.06044 1.78623 C -0.70769 0.58998 1.34921 H -0.88494 0.272 2.3599 H -0.30209 1.57832 1.24954 C -1.43797 0.0407 0.31332 H -1.99943 -0.85612 0.50881 C -1.22549 0.40146 -1.00302 H -0.84831 1.37923 -1.23295 H -1.79751 -0.06044 -1.78623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132565 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382595 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549660 2.128451 3.058693 8 H 3.382562 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786682 3.294168 10 H 4.127584 5.070005 4.226203 3.555250 4.109782 11 H 3.531948 4.226203 4.071213 2.844567 2.985024 12 C 2.786682 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199993 2.597805 2.512725 2.786609 3.294093 15 H 2.512458 2.645892 3.173448 2.844119 2.984572 16 H 2.597580 2.751256 2.645809 3.555023 4.109582 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199993 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512725 3.173448 2.645809 1.072960 1.810821 12 C 2.786609 2.844119 3.555023 1.381333 2.132565 13 H 3.294093 2.984572 4.109582 2.113312 2.437474 14 C 3.267434 3.531438 4.127313 2.415907 3.382595 15 H 3.531438 4.070418 4.225522 2.703741 3.759771 16 H 4.127313 4.225522 5.069642 3.382562 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549660 2.128451 3.058693 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5619000 3.6638393 2.3301439 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 227.7215427997 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 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=4724409. 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) = -231.615185608 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-02 9.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 5.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65314 -0.63692 -0.60332 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16892 0.28181 0.28804 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32981 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41745 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58629 0.87532 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93208 0.98207 0.99652 1.06222 1.07155 Alpha virt. eigenvalues -- 1.07223 1.08350 1.11643 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30014 1.30328 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40392 1.41087 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51061 1.60782 1.64793 1.65627 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97259 2.23385 2.26195 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304120 0.389704 0.397099 0.441306 -0.040893 -0.106028 2 H 0.389704 0.470964 -0.023635 -0.046098 -0.002139 0.003065 3 H 0.397099 -0.023635 0.469749 -0.051663 0.002195 0.000585 4 C 0.441306 -0.046098 -0.051663 5.272807 0.405883 0.441283 5 H -0.040893 -0.002139 0.002195 0.405883 0.464203 -0.040892 6 C -0.106028 0.003065 0.000585 0.441283 -0.040892 5.304143 7 H 0.000588 -0.000016 0.001814 -0.051688 0.002195 0.397116 8 H 0.003064 -0.000058 -0.000016 -0.046105 -0.002137 0.389715 9 C -0.016846 0.000123 0.000322 -0.036285 0.000131 0.096386 10 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.006570 11 H 0.000322 -0.000005 0.000002 -0.003745 0.000266 -0.011854 12 C -0.036285 0.000512 -0.003745 -0.038457 0.000026 -0.036303 13 H 0.000131 -0.000007 0.000266 0.000026 0.000003 0.000132 14 C 0.096386 -0.006570 -0.011854 -0.036303 0.000132 -0.016850 15 H -0.011862 -0.000246 0.000524 -0.003748 0.000266 0.000323 16 H -0.006575 -0.000047 -0.000245 0.000512 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000588 0.003064 -0.016846 0.000123 0.000322 -0.036285 2 H -0.000016 -0.000058 0.000123 0.000000 -0.000005 0.000512 3 H 0.001814 -0.000016 0.000322 -0.000005 0.000002 -0.003745 4 C -0.051688 -0.046105 -0.036285 0.000512 -0.003745 -0.038457 5 H 0.002195 -0.002137 0.000131 -0.000007 0.000266 0.000026 6 C 0.397116 0.389715 0.096386 -0.006570 -0.011854 -0.036303 7 H 0.469701 -0.023605 -0.011862 -0.000246 0.000524 -0.003748 8 H -0.023605 0.470906 -0.006575 -0.000047 -0.000245 0.000512 9 C -0.011862 -0.006575 5.304120 0.389704 0.397099 0.441306 10 H -0.000246 -0.000047 0.389704 0.470964 -0.023635 -0.046098 11 H 0.000524 -0.000245 0.397099 -0.023635 0.469749 -0.051663 12 C -0.003748 0.000512 0.441306 -0.046098 -0.051663 5.272807 13 H 0.000266 -0.000007 -0.040893 -0.002139 0.002195 0.405883 14 C 0.000323 0.000124 -0.106028 0.003065 0.000585 0.441283 15 H 0.000002 -0.000005 0.000588 -0.000016 0.001814 -0.051688 16 H -0.000005 0.000000 0.003064 -0.000058 -0.000016 -0.046105 13 14 15 16 1 C 0.000131 0.096386 -0.011862 -0.006575 2 H -0.000007 -0.006570 -0.000246 -0.000047 3 H 0.000266 -0.011854 0.000524 -0.000245 4 C 0.000026 -0.036303 -0.003748 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016850 0.000323 0.000124 7 H 0.000266 0.000323 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040893 -0.106028 0.000588 0.003064 10 H -0.002139 0.003065 -0.000016 -0.000058 11 H 0.002195 0.000585 0.001814 -0.000016 12 C 0.405883 0.441283 -0.051688 -0.046105 13 H 0.464203 -0.040892 0.002195 -0.002137 14 C -0.040892 5.304143 0.397116 0.389715 15 H 0.002195 0.397116 0.469701 -0.023605 16 H -0.002137 0.389715 -0.023605 0.470906 Mulliken charges: 1 1 C -0.414354 2 H 0.214454 3 H 0.218609 4 C -0.248236 5 H 0.210776 6 C -0.414373 7 H 0.218643 8 H 0.214481 9 C -0.414354 10 H 0.214454 11 H 0.218609 12 C -0.248236 13 H 0.210776 14 C -0.414373 15 H 0.218643 16 H 0.214481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018709 4 C -0.037460 6 C 0.018751 9 C 0.018709 12 C -0.037460 14 C 0.018751 APT charges: 1 1 C -0.961169 2 H 0.534668 3 H 0.392964 4 C -0.403985 5 H 0.471075 6 C -0.960936 7 H 0.392768 8 H 0.534614 9 C -0.961169 10 H 0.534668 11 H 0.392964 12 C -0.403985 13 H 0.471075 14 C -0.960936 15 H 0.392768 16 H 0.534614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033537 4 C 0.067090 6 C -0.033553 9 C -0.033537 12 C 0.067090 14 C -0.033553 Electronic spatial extent (au): = 594.6452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4871 YY= -37.8671 ZZ= -35.8517 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7518 YY= 0.8682 ZZ= 2.8836 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7630 YYYY= -107.9095 ZZZZ= -306.5177 XXXY= 53.1394 XXXZ= 10.9239 YYYX= 35.7633 YYYZ= -16.8831 ZZZX= 3.2204 ZZZY= -16.1021 XXYY= -85.9903 XXZZ= -113.3000 YYZZ= -73.3960 XXYZ= -7.7689 YYXZ= 2.0862 ZZXY= 14.0930 N-N= 2.277215427997D+02 E-N=-9.937157411452D+02 KE= 2.311156446383D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.798 0.730 45.267 1.757 2.150 73.498 Calling FoFJK, ICntrl= 100147 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 -0.009907167 0.005036926 0.001784711 2 1 -0.000009920 0.000026833 0.000009221 3 1 0.000004186 0.000038174 0.000011478 4 6 -0.000013816 -0.000012646 -0.000006175 5 1 0.000000979 -0.000000336 0.000000751 6 6 -0.009942765 0.005077231 0.001740654 7 1 0.000018810 0.000010992 0.000021734 8 1 -0.000000276 -0.000002322 0.000011077 9 6 0.009907167 -0.005036926 -0.001784711 10 1 0.000009920 -0.000026833 -0.000009221 11 1 -0.000004186 -0.000038174 -0.000011478 12 6 0.000013816 0.000012646 0.000006175 13 1 -0.000000979 0.000000336 -0.000000751 14 6 0.009942765 -0.005077231 -0.001740654 15 1 -0.000018810 -0.000010992 -0.000021734 16 1 0.000000276 0.000002322 -0.000011077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942765 RMS 0.003255626 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 0.3184 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685469 -0.581994 -1.348417 2 1 0 0.882787 -0.272984 -2.358871 3 1 0 0.310042 -1.583944 -1.253231 4 6 0 1.439437 -0.040168 -0.306665 5 1 0 1.999993 0.856326 -0.506272 6 6 0 1.246260 -0.409976 0.995663 7 1 0 0.839362 -1.373954 1.232107 8 1 0 1.799848 0.061509 1.786104 9 6 0 -0.729905 0.597970 1.349995 10 1 0 -0.887096 0.271013 2.360931 11 1 0 -0.294141 1.572686 1.245854 12 6 0 -1.436502 0.041233 0.319976 13 1 0 -1.998868 -0.855922 0.511350 14 6 0 -1.204715 0.392946 -1.010370 15 1 0 -0.857267 1.384503 -1.233793 16 1 0 -1.795176 -0.059374 -1.786354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074914 0.000000 3 H 1.074202 1.808064 0.000000 4 C 1.395453 2.139068 2.134190 0.000000 5 H 2.122721 2.440413 3.060850 1.075996 0.000000 6 C 2.416358 3.376949 2.704114 1.367528 2.104149 7 H 2.703699 3.756214 2.549741 2.122945 3.056661 8 H 3.388385 4.258369 3.763588 2.126009 2.434498 9 C 3.267572 4.137031 3.552327 2.803175 3.311317 10 H 4.118232 5.070005 4.235111 3.553260 4.110806 11 H 3.511769 4.217310 4.071213 2.831414 2.974251 12 C 2.770325 3.557254 2.857725 2.944542 3.627197 13 H 3.277107 4.108762 2.995802 3.627195 4.467464 14 C 2.153503 2.572855 2.502312 2.770257 3.277039 15 H 2.502055 2.653460 3.189775 2.857289 2.995361 16 H 2.572648 2.746797 2.653390 3.557045 4.108580 6 7 8 9 10 6 C 0.000000 7 H 1.072719 0.000000 8 H 1.074037 1.813836 0.000000 9 C 2.246494 2.522892 2.622524 0.000000 10 H 2.622767 2.638336 2.755718 1.074058 0.000000 11 H 2.523168 3.157168 2.638241 1.072757 1.813655 12 C 2.803097 2.830953 3.553013 1.367544 2.126063 13 H 3.311236 2.973786 4.110586 2.104138 2.434537 14 C 3.267434 3.511252 4.117950 2.416361 3.388424 15 H 3.551824 4.070418 4.234424 2.703852 3.763348 16 H 4.136771 4.216636 5.069642 3.376921 4.258373 11 12 13 14 15 11 H 0.000000 12 C 2.123108 0.000000 13 H 3.056751 1.075996 0.000000 14 C 2.703974 1.395438 2.122730 0.000000 15 H 2.549740 2.134030 3.060765 1.074162 0.000000 16 H 3.756463 2.139017 2.440374 1.074891 1.808253 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): 4.5618138 3.6631307 2.3298431 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 227.7175894440 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000011 -0.000003 -0.000044 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=4724409. 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) = -231.616287836 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.51D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.021364974 0.008812919 0.001905833 2 1 -0.000047992 -0.000075099 0.000165766 3 1 0.000404211 0.000149055 -0.000153451 4 6 0.000901384 0.000563789 0.002862343 5 1 0.000060283 -0.000012966 0.000097646 6 6 -0.000271712 0.000744395 -0.001007076 7 1 -0.000207372 0.000527722 -0.000100461 8 1 0.000153444 -0.000076819 -0.000118957 9 6 -0.000167855 -0.000851282 -0.000868024 10 1 -0.000187113 0.000032478 -0.000072434 11 1 0.000167542 -0.000574199 -0.000136808 12 6 0.000401640 -0.000090926 0.003045843 13 1 -0.000014544 0.000029400 0.000108857 14 6 0.020524512 -0.009172434 -0.005841510 15 1 -0.000447612 -0.000132060 0.000014350 16 1 0.000096160 0.000126028 0.000098082 ------------------------------------------------------------------- Cartesian Forces: Max 0.021364974 RMS 0.004788244 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 = 0.000004955 at pt 1 Maximum DWI gradient std dev = 0.030879947 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681522 -0.579242 -1.347073 2 1 0 0.881090 -0.272177 -2.357917 3 1 0 0.306704 -1.581177 -1.252200 4 6 0 1.438483 -0.040101 -0.307858 5 1 0 2.000295 0.855770 -0.506801 6 6 0 1.233650 -0.403866 0.998609 7 1 0 0.839294 -1.373551 1.232751 8 1 0 1.796988 0.061740 1.786091 9 6 0 -0.717036 0.591972 1.348305 10 1 0 -0.884428 0.270524 2.359702 11 1 0 -0.293710 1.572282 1.246241 12 6 0 -1.436131 0.040955 0.318528 13 1 0 -1.999387 -0.855443 0.510904 14 6 0 -1.200460 0.390290 -1.010395 15 1 0 -0.853880 1.381871 -1.234020 16 1 0 -1.793288 -0.059935 -1.786133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075138 0.000000 3 H 1.073946 1.807210 0.000000 4 C 1.394141 2.137121 2.132514 0.000000 5 H 2.122376 2.439572 3.059833 1.076010 0.000000 6 C 2.416159 3.377559 2.703965 1.371546 2.107294 7 H 2.703943 3.756017 2.549851 2.123815 3.056769 8 H 3.387010 4.257132 3.761826 2.126857 2.434989 9 C 3.254653 4.127571 3.540232 2.790816 3.300742 10 H 4.112722 5.066311 4.230063 3.550814 4.108647 11 H 3.507907 4.215702 4.067801 2.831165 2.974728 12 C 2.764656 3.554001 2.852363 2.943184 3.626860 13 H 3.273475 4.107004 2.992204 3.626859 4.467822 14 C 2.143642 2.566619 2.493330 2.764564 3.273395 15 H 2.493232 2.647479 3.182285 2.852141 2.991981 16 H 2.566541 2.743042 2.647494 3.553875 4.106882 6 7 8 9 10 6 C 0.000000 7 H 1.072673 0.000000 8 H 1.074369 1.812022 0.000000 9 C 2.217916 2.509740 2.606361 0.000000 10 H 2.606459 2.635189 2.750021 1.074371 0.000000 11 H 2.509843 3.156234 2.635184 1.072674 1.811992 12 C 2.790717 2.830934 3.550666 1.371553 2.126845 13 H 3.300652 2.974493 4.108503 2.107291 2.434952 14 C 3.254485 3.507625 4.112539 2.416162 3.387001 15 H 3.539953 4.067450 4.229766 2.703899 3.761763 16 H 4.127399 4.215416 5.066130 3.377573 4.257132 11 12 13 14 15 11 H 0.000000 12 C 2.123849 0.000000 13 H 3.056780 1.076010 0.000000 14 C 2.704016 1.394135 2.122378 0.000000 15 H 2.549851 2.132481 3.059824 1.073945 0.000000 16 H 3.756083 2.137133 2.439608 1.075136 1.807241 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): 4.5649549 3.6930927 2.3413733 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 228.0255910756 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000004 0.000001 0.000016 Rot= 1.000000 0.000005 0.000002 0.000025 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=4724409. 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) = -231.616681367 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0022 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 Calling FoFJK, ICntrl= 2147 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 -0.017641593 0.007676611 0.001848804 2 1 -0.000381168 0.000055769 0.000181758 3 1 0.000002304 0.000090812 -0.000086532 4 6 -0.000627137 0.000635431 0.002824210 5 1 0.000083877 -0.000073604 0.000080313 6 6 -0.000249103 0.000992479 -0.001314952 7 1 -0.000568066 0.000436973 0.000013373 8 1 -0.000240270 0.000101100 -0.000008081 9 6 -0.000299217 -0.001188834 -0.001135762 10 1 0.000222863 -0.000113913 -0.000092804 11 1 0.000541896 -0.000451764 -0.000167234 12 6 0.001770531 -0.000219488 0.002366734 13 1 -0.000045202 0.000087598 0.000094866 14 6 0.017055003 -0.007892914 -0.004549078 15 1 -0.000043744 -0.000100908 -0.000068510 16 1 0.000419026 -0.000035349 0.000012894 ------------------------------------------------------------------- Cartesian Forces: Max 0.017641593 RMS 0.004010854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000038976 Magnitude of corrector gradient = 0.0278391495 Magnitude of analytic gradient = 0.0277880112 Magnitude of difference = 0.0004483338 Angle between gradients (degrees)= 0.9175 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001421 at pt 31 Maximum DWI gradient std dev = 0.024228772 at pt 13 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 = 0.28353 NET REACTION COORDINATE UP TO THIS POINT = 0.28353 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651675 -0.566642 -1.344312 2 1 0 0.873047 -0.270844 -2.355112 3 1 0 0.306609 -1.581058 -1.254197 4 6 0 1.437294 -0.038788 -0.302224 5 1 0 2.002112 0.854317 -0.505009 6 6 0 1.239039 -0.404881 0.994901 7 1 0 0.825901 -1.365100 1.233230 8 1 0 1.793367 0.064107 1.786596 9 6 0 -0.723515 0.592588 1.347070 10 1 0 -0.880805 0.268122 2.358997 11 1 0 -0.281009 1.563527 1.242298 12 6 0 -1.432654 0.040474 0.323275 13 1 0 -2.000337 -0.853677 0.513034 14 6 0 -1.171784 0.377266 -1.018475 15 1 0 -0.854705 1.381478 -1.235873 16 1 0 -1.784826 -0.061067 -1.786764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076205 0.000000 3 H 1.075282 1.802645 0.000000 4 C 1.407755 2.141628 2.136187 0.000000 5 H 2.132424 2.442059 3.060566 1.076001 0.000000 6 C 2.417247 3.372611 2.703934 1.362301 2.101806 7 H 2.704000 3.751775 2.550215 2.119086 3.054629 8 H 3.391739 4.255929 3.763435 2.121449 2.432995 9 C 3.237051 4.123188 3.542948 2.790681 3.305714 10 H 4.093877 5.058587 4.229017 3.542580 4.105772 11 H 3.478228 4.199776 4.057856 2.811677 2.961199 12 C 2.737493 3.547807 2.853563 2.938390 3.625743 13 H 3.250430 4.101499 2.995696 3.625741 4.469145 14 C 2.078975 2.527445 2.465004 2.737408 3.250360 15 H 2.464977 2.639694 3.182076 2.853439 2.995573 16 H 2.527431 2.726044 2.639717 3.547733 4.101429 6 7 8 9 10 6 C 0.000000 7 H 1.072149 0.000000 8 H 1.074249 1.812412 0.000000 9 C 2.229481 2.499238 2.609056 0.000000 10 H 2.609105 2.616794 2.742346 1.074250 0.000000 11 H 2.499276 3.130845 2.616785 1.072153 1.812415 12 C 2.790586 2.811535 3.542469 1.362301 2.121444 13 H 3.305628 2.961057 4.105665 2.101802 2.432974 14 C 3.236898 3.478040 4.093729 2.417253 3.391740 15 H 3.542767 4.057659 4.228839 2.703915 3.763421 16 H 4.123061 4.199615 5.058462 3.372619 4.255931 11 12 13 14 15 11 H 0.000000 12 C 2.119098 0.000000 13 H 3.054634 1.076001 0.000000 14 C 2.704032 1.407756 2.132426 0.000000 15 H 2.550216 2.136179 3.060567 1.075287 0.000000 16 H 3.751797 2.141635 2.442078 1.076208 1.802648 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): 4.5688104 3.7379510 2.3581829 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 228.5173804350 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000007 -0.000002 -0.000029 Rot= 1.000000 0.000019 0.000006 0.000088 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=4724409. 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) = -231.619865634 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0021 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=4700817. 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= 4.82D-02 9.46D-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= 1.75D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 7.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 2.84D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.025346624 0.010048831 0.001828070 2 1 -0.000567218 0.000019598 0.000367688 3 1 0.000194092 0.000213168 -0.000202182 4 6 -0.000802664 0.001272917 0.005139826 5 1 0.000126738 -0.000106321 0.000147415 6 6 0.008793374 -0.002902234 -0.003977082 7 1 -0.001013639 0.000600921 0.000025532 8 1 -0.000112856 0.000147408 0.000059384 9 6 -0.009739431 0.002555476 -0.000339636 10 1 0.000133618 -0.000140218 0.000027699 11 1 0.000952132 -0.000626839 -0.000310562 12 6 0.002916400 -0.000504145 0.004459040 13 1 -0.000057129 0.000131568 0.000168275 14 6 0.024109985 -0.010490380 -0.007423094 15 1 -0.000256254 -0.000237834 -0.000068048 16 1 0.000669476 0.000018085 0.000097674 ------------------------------------------------------------------- Cartesian Forces: Max 0.025346624 RMS 0.006051395 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 = 0.000006242 at pt 12 Maximum DWI gradient std dev = 0.019069095 at pt 16 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 = 0.31489 NET REACTION COORDINATE UP TO THIS POINT = 0.59843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623654 -0.555494 -1.342385 2 1 0 0.866538 -0.270345 -2.352278 3 1 0 0.308786 -1.581401 -1.256773 4 6 0 1.436694 -0.037356 -0.296363 5 1 0 2.004022 0.853159 -0.503173 6 6 0 1.251372 -0.409349 0.990074 7 1 0 0.813132 -1.357001 1.233312 8 1 0 1.793583 0.065071 1.786880 9 6 0 -0.736876 0.596678 1.347209 10 1 0 -0.880840 0.267221 2.359484 11 1 0 -0.269093 1.555099 1.238256 12 6 0 -1.429616 0.039930 0.328489 13 1 0 -2.001345 -0.852191 0.515295 14 6 0 -1.145167 0.365612 -1.026755 15 1 0 -0.857782 1.381498 -1.237335 16 1 0 -1.777722 -0.061349 -1.786863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077119 0.000000 3 H 1.076549 1.797244 0.000000 4 C 1.422555 2.146194 2.139775 0.000000 5 H 2.143360 2.444446 3.060853 1.075941 0.000000 6 C 2.419867 3.367304 2.703793 1.351904 2.095280 7 H 2.704169 3.747016 2.550538 2.114284 3.052606 8 H 3.397960 4.254944 3.765543 2.116073 2.430990 9 C 3.226834 4.124181 3.552205 2.797809 3.316960 10 H 4.079730 5.054009 4.232013 3.537973 4.106161 11 H 3.451276 4.184954 4.049290 2.792970 2.948279 12 C 2.713350 3.543319 2.857239 2.934646 3.625311 13 H 3.229493 4.097105 3.001447 3.625308 4.470846 14 C 2.019105 2.491668 2.440850 2.713276 3.229432 15 H 2.440825 2.635329 3.184341 2.857131 3.001343 16 H 2.491656 2.712100 2.635350 3.543252 4.097045 6 7 8 9 10 6 C 0.000000 7 H 1.072036 0.000000 8 H 1.074228 1.813838 0.000000 9 C 2.256716 2.496469 2.622811 0.000000 10 H 2.622853 2.603056 2.742495 1.074229 0.000000 11 H 2.496491 3.106696 2.603038 1.072037 1.813840 12 C 2.797722 2.792854 3.537873 1.351905 2.116070 13 H 3.316880 2.948162 4.106066 2.095276 2.430976 14 C 3.226696 3.451120 4.079598 2.419876 3.397965 15 H 3.552044 4.049126 4.231854 2.703780 3.765534 16 H 4.124063 4.184817 5.053894 3.367308 4.254943 11 12 13 14 15 11 H 0.000000 12 C 2.114291 0.000000 13 H 3.052608 1.075941 0.000000 14 C 2.704193 1.422557 2.143363 0.000000 15 H 2.550538 2.139768 3.060851 1.076549 0.000000 16 H 3.747027 2.146194 2.444456 1.077119 1.797242 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): 4.5695323 3.7649532 2.3676660 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 228.8214873922 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000002 -0.000001 -0.000008 Rot= 1.000000 0.000017 0.000006 0.000077 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=4724439. 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) = -231.624455087 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0021 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=4700859. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 9.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-08 6.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 7.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.02D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.63D-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. Calling FoFJK, ICntrl= 100147 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 -0.032762335 0.012943575 0.002223782 2 1 -0.000686760 0.000036079 0.000406649 3 1 0.000172726 0.000294348 -0.000248427 4 6 -0.000616525 0.001909229 0.005893879 5 1 0.000226049 -0.000132256 0.000157911 6 6 0.015931972 -0.006432703 -0.004971423 7 1 -0.001042424 0.000981465 -0.000079129 8 1 0.000281144 -0.000081826 -0.000064953 9 6 -0.016754814 0.006129079 0.001212558 10 1 -0.000284760 0.000080634 0.000046402 11 1 0.000947408 -0.001017275 -0.000357902 12 6 0.003084124 -0.001011715 0.005309287 13 1 -0.000143767 0.000162127 0.000215284 14 6 0.031106364 -0.013541566 -0.009720718 15 1 -0.000252007 -0.000322386 -0.000106440 16 1 0.000793604 0.000003189 0.000083240 ------------------------------------------------------------------- Cartesian Forces: Max 0.032762335 RMS 0.008183582 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 = 0.000013302 at pt 14 Maximum DWI gradient std dev = 0.011516230 at pt 12 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 = 0.31779 NET REACTION COORDINATE UP TO THIS POINT = 0.91622 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596291 -0.544452 -1.340471 2 1 0 0.859519 -0.269589 -2.349231 3 1 0 0.309324 -1.580141 -1.258861 4 6 0 1.436221 -0.035760 -0.291505 5 1 0 2.006631 0.851813 -0.502074 6 6 0 1.265722 -0.415041 0.985747 7 1 0 0.802665 -1.349294 1.233031 8 1 0 1.798555 0.063368 1.786323 9 6 0 -0.751901 0.602121 1.348452 10 1 0 -0.885643 0.268987 2.360798 11 1 0 -0.259439 1.547088 1.234799 12 6 0 -1.427105 0.039075 0.332884 13 1 0 -2.003300 -0.850608 0.517161 14 6 0 -1.119155 0.354082 -1.034788 15 1 0 -0.859110 1.379957 -1.238795 16 1 0 -1.770060 -0.061868 -1.786948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078163 0.000000 3 H 1.077805 1.791415 0.000000 4 C 1.436865 2.149767 2.142612 0.000000 5 H 2.154419 2.446507 3.060715 1.075868 0.000000 6 C 2.424082 3.362772 2.703778 1.343241 2.089851 7 H 2.704307 3.741872 2.550726 2.109733 3.050409 8 H 3.404662 4.253876 3.767237 2.111511 2.429342 9 C 3.219093 4.126671 3.561818 2.807887 3.331109 10 H 4.069055 5.051736 4.236645 3.538168 4.111079 11 H 3.426198 4.171050 4.039975 2.776738 2.938573 12 C 2.689750 3.538032 2.858444 2.931569 3.626050 13 H 3.209735 4.092617 3.005778 3.626047 4.473993 14 C 1.960500 2.455988 2.414949 2.689683 3.209682 15 H 2.414929 2.628261 3.182424 2.858349 3.005689 16 H 2.455982 2.697035 2.628283 3.537975 4.092567 6 7 8 9 10 6 C 0.000000 7 H 1.071633 0.000000 8 H 1.074109 1.814812 0.000000 9 C 2.288444 2.497602 2.643258 0.000000 10 H 2.643300 2.596359 2.752676 1.074109 0.000000 11 H 2.497618 3.084980 2.596333 1.071634 1.814814 12 C 2.807805 2.776636 3.538073 1.343242 2.111510 13 H 3.331035 2.938469 4.110988 2.089848 2.429331 14 C 3.218967 3.426060 4.068933 2.424093 3.404669 15 H 3.561673 4.039831 4.236500 2.703769 3.767231 16 H 4.126565 4.170930 5.051630 3.362776 4.253875 11 12 13 14 15 11 H 0.000000 12 C 2.109739 0.000000 13 H 3.050410 1.075869 0.000000 14 C 2.704330 1.436868 2.154421 0.000000 15 H 2.550726 2.142606 3.060714 1.077805 0.000000 16 H 3.741880 2.149767 2.446513 1.078163 1.791413 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): 4.5683283 3.7851153 2.3740112 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 229.0529401382 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000003 -0.000001 -0.000012 Rot= 1.000000 0.000020 0.000007 0.000092 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=4724366. 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) = -231.630204589 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0020 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=4700758. 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 8.46D-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= 1.54D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-08 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 6.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 3.25D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.037317393 0.015149514 0.002761543 2 1 -0.000924369 0.000111665 0.000475951 3 1 -0.000046268 0.000446227 -0.000216676 4 6 -0.000745167 0.002359955 0.005662652 5 1 0.000335166 -0.000182512 0.000085598 6 6 0.020589366 -0.008671673 -0.005314848 7 1 -0.000982231 0.001031494 -0.000090939 8 1 0.000854807 -0.000372088 -0.000131720 9 6 -0.021202540 0.008444649 0.002509085 10 1 -0.000843603 0.000376396 0.000181951 11 1 0.000889234 -0.001066158 -0.000335459 12 6 0.003119884 -0.001496413 0.005117364 13 1 -0.000274694 0.000204442 0.000188494 14 6 0.035541172 -0.015791596 -0.010804376 15 1 -0.000034425 -0.000475026 -0.000146170 16 1 0.001041062 -0.000068876 0.000057551 ------------------------------------------------------------------- Cartesian Forces: Max 0.037317393 RMS 0.009572875 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 = 0.000013604 at pt 28 Maximum DWI gradient std dev = 0.008239362 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 = 0.31816 NET REACTION COORDINATE UP TO THIS POINT = 1.23438 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569533 -0.533334 -1.338324 2 1 0 0.850999 -0.268078 -2.345851 3 1 0 0.307550 -1.577153 -1.260260 4 6 0 1.435608 -0.034052 -0.287653 5 1 0 2.009825 0.850108 -0.501901 6 6 0 1.281089 -0.421411 0.981904 7 1 0 0.794437 -1.342241 1.232735 8 1 0 1.808068 0.059099 1.785004 9 6 0 -0.767671 0.608342 1.350451 10 1 0 -0.894975 0.273324 2.362935 11 1 0 -0.251850 1.539798 1.232165 12 6 0 -1.424883 0.037952 0.336336 13 1 0 -2.006184 -0.848791 0.518387 14 6 0 -1.093593 0.342531 -1.042346 15 1 0 -0.857990 1.376736 -1.240339 16 1 0 -1.760867 -0.063131 -1.787246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079209 0.000000 3 H 1.079022 1.785363 0.000000 4 C 1.450268 2.152374 2.144677 0.000000 5 H 2.165168 2.448136 3.060138 1.075809 0.000000 6 C 2.429464 3.358934 2.703852 1.336300 2.085544 7 H 2.704674 3.736750 2.550935 2.105716 3.048364 8 H 3.411762 4.252879 3.768621 2.107916 2.428237 9 C 3.212639 4.129268 3.570476 2.819662 3.347259 10 H 4.061380 5.051159 4.242391 3.542840 4.120416 11 H 3.402934 4.157751 4.029950 2.763035 2.932205 12 C 2.666186 3.530923 2.856398 2.928644 3.627596 13 H 3.190801 4.087124 3.007901 3.627593 4.478345 14 C 1.902822 2.419381 2.386604 2.666127 3.190755 15 H 2.386585 2.616909 3.175585 2.856313 3.007821 16 H 2.419377 2.678785 2.616931 3.530875 4.087081 6 7 8 9 10 6 C 0.000000 7 H 1.071296 0.000000 8 H 1.074042 1.815544 0.000000 9 C 2.322420 2.501762 2.669257 0.000000 10 H 2.669299 2.596443 2.772424 1.074042 0.000000 11 H 2.501774 3.066084 2.596413 1.071296 1.815546 12 C 2.819584 2.762941 3.542747 1.336301 2.107915 13 H 3.347188 2.932110 4.120328 2.085541 2.428227 14 C 3.212524 3.402809 4.061265 2.429477 3.411771 15 H 3.570344 4.029820 4.242255 2.703846 3.768617 16 H 4.129171 4.157642 5.051060 3.358937 4.252879 11 12 13 14 15 11 H 0.000000 12 C 2.105721 0.000000 13 H 3.048365 1.075810 0.000000 14 C 2.704696 1.450272 2.165170 0.000000 15 H 2.550936 2.144671 3.060137 1.079022 0.000000 16 H 3.736758 2.152372 2.448140 1.079209 1.785360 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): 4.5663985 3.8009205 2.3784375 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 229.2517923704 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000003 -0.000001 -0.000012 Rot= 1.000000 0.000025 0.000009 0.000112 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=4724366. 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) = -231.636607635 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0020 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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 7.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-08 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 6.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 3.27D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.038837710 0.016332222 0.003399581 2 1 -0.001198879 0.000233836 0.000523201 3 1 -0.000377850 0.000637056 -0.000131625 4 6 -0.001139960 0.002661092 0.004665798 5 1 0.000425627 -0.000247076 -0.000040167 6 6 0.023050675 -0.009975820 -0.005080251 7 1 -0.000775036 0.000979397 -0.000072231 8 1 0.001485818 -0.000711306 -0.000227848 9 6 -0.023383693 0.009851202 0.003548861 10 1 -0.001468212 0.000717938 0.000307654 11 1 0.000706986 -0.001004775 -0.000239962 12 6 0.003072581 -0.001958567 0.004105672 13 1 -0.000411485 0.000252145 0.000103825 14 6 0.037228108 -0.016914055 -0.010687048 15 1 0.000308746 -0.000661718 -0.000179278 16 1 0.001314284 -0.000191572 0.000003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.038837710 RMS 0.010165392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011856 at pt 19 Maximum DWI gradient std dev = 0.006135631 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 = 0.31820 NET REACTION COORDINATE UP TO THIS POINT = 1.55259 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543457 -0.522126 -1.335810 2 1 0 0.840604 -0.265623 -2.342161 3 1 0 0.303160 -1.572512 -1.260843 4 6 0 1.434691 -0.032241 -0.284763 5 1 0 2.013534 0.847914 -0.502833 6 6 0 1.297095 -0.428240 0.978462 7 1 0 0.788566 -1.335932 1.232634 8 1 0 1.822311 0.052170 1.782757 9 6 0 -0.783869 0.615098 1.353008 10 1 0 -0.909079 0.280305 2.365812 11 1 0 -0.246345 1.533352 1.230578 12 6 0 -1.422782 0.036570 0.338816 13 1 0 -2.010015 -0.846642 0.518765 14 6 0 -1.068493 0.330971 -1.049277 15 1 0 -0.854097 1.371918 -1.241992 16 1 0 -1.749810 -0.065343 -1.787907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080199 0.000000 3 H 1.080127 1.779340 0.000000 4 C 1.462527 2.154134 2.146050 0.000000 5 H 2.175313 2.449257 3.059154 1.075773 0.000000 6 C 2.435702 3.355796 2.704026 1.330972 2.082328 7 H 2.705414 3.731947 2.551277 2.102280 3.046568 8 H 3.419173 4.252022 3.769736 2.105235 2.427694 9 C 3.206996 4.131447 3.577638 2.832552 3.365088 10 H 4.056571 5.052172 4.249128 3.551970 4.134365 11 H 3.381586 4.145146 4.019394 2.751948 2.929436 12 C 2.642464 3.521630 2.850778 2.925532 3.629728 13 H 3.172535 4.080258 3.007436 3.629725 4.483763 14 C 1.846147 2.381622 2.355725 2.642410 3.172495 15 H 2.355708 2.600754 3.163743 2.850701 3.007365 16 H 2.381620 2.656605 2.600777 3.521588 4.080222 6 7 8 9 10 6 C 0.000000 7 H 1.071032 0.000000 8 H 1.074028 1.816065 0.000000 9 C 2.357807 2.508698 2.700694 0.000000 10 H 2.700737 2.603521 2.802230 1.074028 0.000000 11 H 2.508707 3.050219 2.603486 1.071033 1.816067 12 C 2.832477 2.751860 3.551878 1.330973 2.105234 13 H 3.365020 2.929346 4.134279 2.082325 2.427685 14 C 3.206889 3.381472 4.056463 2.435716 3.419184 15 H 3.577515 4.019274 4.249000 2.704021 3.769734 16 H 4.131358 4.145047 5.052078 3.355799 4.252021 11 12 13 14 15 11 H 0.000000 12 C 2.102284 0.000000 13 H 3.046568 1.075773 0.000000 14 C 2.705436 1.462531 2.175315 0.000000 15 H 2.551279 2.146045 3.059153 1.080127 0.000000 16 H 3.731954 2.154132 2.449259 1.080200 1.779338 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): 4.5645151 3.8132116 2.3814741 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 229.4379883562 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000004 -0.000001 -0.000017 Rot= 1.000000 0.000030 0.000011 0.000135 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=4724366. 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) = -231.643206388 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0019 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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 7.06D-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 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 5.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 5.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 3.05D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.037626339 0.016382192 0.003990036 2 1 -0.001426351 0.000353273 0.000539493 3 1 -0.000701939 0.000787222 -0.000023995 4 6 -0.001656440 0.002788717 0.003404672 5 1 0.000481962 -0.000314964 -0.000189208 6 6 0.023917514 -0.010537426 -0.004687422 7 1 -0.000486066 0.000862122 -0.000026443 8 1 0.002085357 -0.001042059 -0.000351365 9 6 -0.024026022 0.010494943 0.004177668 10 1 -0.002075297 0.001045893 0.000396960 11 1 0.000459639 -0.000872212 -0.000096033 12 6 0.003019507 -0.002293529 0.002780015 13 1 -0.000527122 0.000298451 -0.000016459 14 6 0.036376740 -0.016833341 -0.009644291 15 1 0.000653095 -0.000804565 -0.000195226 16 1 0.001531763 -0.000314716 -0.000058403 ------------------------------------------------------------------- Cartesian Forces: Max 0.037626339 RMS 0.010077551 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= -0.0027732323 Current lowest Hessian eigenvalue = 0.0003207843 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010045 at pt 33 Maximum DWI gradient std dev = 0.004994322 at pt 47 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 = 0.31821 NET REACTION COORDINATE UP TO THIS POINT = 1.87079 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518310 -0.510977 -1.332872 2 1 0 0.828442 -0.262295 -2.338227 3 1 0 0.296363 -1.566557 -1.260559 4 6 0 1.433394 -0.030344 -0.282716 5 1 0 2.017678 0.845133 -0.505002 6 6 0 1.313746 -0.435474 0.975230 7 1 0 0.785153 -1.330404 1.232908 8 1 0 1.841571 0.042492 1.779313 9 6 0 -0.800579 0.622309 1.355960 10 1 0 -0.928331 0.289988 2.369293 11 1 0 -0.242943 1.527816 1.230236 12 6 0 -1.420686 0.034964 0.340396 13 1 0 -2.014776 -0.844086 0.518127 14 6 0 -1.044060 0.319564 -1.055449 15 1 0 -0.847611 1.365853 -1.243672 16 1 0 -1.737016 -0.068440 -1.788954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081094 0.000000 3 H 1.081083 1.773577 0.000000 4 C 1.473504 2.155202 2.146851 0.000000 5 H 2.184607 2.449774 3.057784 1.075760 0.000000 6 C 2.442489 3.353283 2.704287 1.326979 2.080040 7 H 2.706639 3.727699 2.551874 2.099402 3.045064 8 H 3.426812 4.251290 3.770614 2.103301 2.427621 9 C 3.202127 4.133189 3.583376 2.846375 3.384584 10 H 4.054668 5.054899 4.257048 3.565600 4.153159 11 H 3.362395 4.133557 4.008747 2.743535 2.930446 12 C 2.618698 3.510265 2.841862 2.922038 3.632275 13 H 3.154946 4.071993 3.004505 3.632272 4.490094 14 C 1.791022 2.343148 2.322984 2.618650 3.154910 15 H 2.322969 2.580323 3.147696 2.841793 3.004441 16 H 2.343148 2.630751 2.580346 3.510228 4.071962 6 7 8 9 10 6 C 0.000000 7 H 1.070844 0.000000 8 H 1.074058 1.816430 0.000000 9 C 2.394625 2.518486 2.737951 0.000000 10 H 2.737994 2.617836 2.842830 1.074058 0.000000 11 H 2.518494 3.037500 2.617798 1.070845 1.816432 12 C 2.846303 2.743452 3.565510 1.326980 2.103301 13 H 3.384519 2.930362 4.153074 2.080037 2.427613 14 C 3.202029 3.362290 4.054567 2.442505 3.426824 15 H 3.583263 4.008637 4.256927 2.704285 3.770612 16 H 4.133107 4.133465 5.054811 3.353286 4.251289 11 12 13 14 15 11 H 0.000000 12 C 2.099405 0.000000 13 H 3.045064 1.075760 0.000000 14 C 2.706662 1.473508 2.184608 0.000000 15 H 2.551878 2.146847 3.057783 1.081083 0.000000 16 H 3.727706 2.155200 2.449775 1.081094 1.773575 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): 4.5633537 3.8215894 2.3831896 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 229.6178314944 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000006 -0.000002 -0.000027 Rot= 1.000000 0.000035 0.000013 0.000159 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=4724393. 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) = -231.649625967 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0019 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=4700790. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 6.37D-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= 1.25D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 2.60D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.034095627 0.015280897 0.004391011 2 1 -0.001533369 0.000425780 0.000523643 3 1 -0.000924432 0.000850455 0.000082398 4 6 -0.002115131 0.002741511 0.002193143 5 1 0.000500911 -0.000375933 -0.000334464 6 6 0.023717401 -0.010548683 -0.004359787 7 1 -0.000167471 0.000713432 0.000035543 8 1 0.002584939 -0.001321526 -0.000499210 9 6 -0.023708210 0.010549401 0.004386328 10 1 -0.002600002 0.001316146 0.000430541 11 1 0.000191120 -0.000705188 0.000069965 12 6 0.002928677 -0.002446297 0.001496314 13 1 -0.000607002 0.000337244 -0.000147912 14 6 0.033301610 -0.015566553 -0.007978151 15 1 0.000901724 -0.000858324 -0.000183099 16 1 0.001624861 -0.000392362 -0.000106263 ------------------------------------------------------------------- Cartesian Forces: Max 0.034095627 RMS 0.009440042 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 = 0.000008678 at pt 29 Maximum DWI gradient std dev = 0.004297104 at pt 71 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 = 0.31819 NET REACTION COORDINATE UP TO THIS POINT = 2.18899 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494505 -0.500171 -1.329500 2 1 0 0.815003 -0.258388 -2.334120 3 1 0 0.287702 -1.559777 -1.259370 4 6 0 1.431718 -0.028387 -0.281390 5 1 0 2.022202 0.841677 -0.508531 6 6 0 1.331307 -0.443172 0.971968 7 1 0 0.784379 -1.325675 1.233715 8 1 0 1.866310 0.029921 1.774271 9 6 0 -0.818144 0.630003 1.359194 10 1 0 -0.953322 0.302468 2.373188 11 1 0 -0.241743 1.523240 1.231352 12 6 0 -1.418545 0.033176 0.341180 13 1 0 -2.020472 -0.841057 0.516326 14 6 0 -1.020678 0.308607 -1.060724 15 1 0 -0.839028 1.359048 -1.245194 16 1 0 -1.722970 -0.072126 -1.790291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081868 0.000000 3 H 1.081873 1.768261 0.000000 4 C 1.483066 2.155676 2.147177 0.000000 5 H 2.192807 2.449540 3.056015 1.075767 0.000000 6 C 2.449539 3.351259 2.704586 1.324022 2.078473 7 H 2.708424 3.724176 2.552835 2.097033 3.043853 8 H 3.434566 4.250559 3.771222 2.101907 2.427847 9 C 3.198347 4.134849 3.588162 2.861272 3.405991 10 H 4.055901 5.059672 4.266565 3.583946 4.177176 11 H 3.345776 4.123530 3.998624 2.737956 2.935501 12 C 2.595264 3.497281 2.830289 2.918114 3.635165 13 H 3.138214 4.062569 2.999553 3.635162 4.497237 14 C 1.738430 2.304938 2.289580 2.595221 3.138183 15 H 2.289566 2.556888 3.128779 2.830227 2.999497 16 H 2.304940 2.602259 2.556909 3.497249 4.062543 6 7 8 9 10 6 C 0.000000 7 H 1.070726 0.000000 8 H 1.074121 1.816704 0.000000 9 C 2.433473 2.531502 2.781849 0.000000 10 H 2.781892 2.639859 2.895394 1.074121 0.000000 11 H 2.531509 3.028076 2.639820 1.070726 1.816706 12 C 2.861204 2.737878 3.583858 1.324023 2.101907 13 H 3.405928 2.935421 4.177093 2.078470 2.427838 14 C 3.198256 3.345678 4.055806 2.449556 3.434579 15 H 3.588057 3.998522 4.266451 2.704585 3.771222 16 H 4.134774 4.123445 5.059590 3.351261 4.250557 11 12 13 14 15 11 H 0.000000 12 C 2.097036 0.000000 13 H 3.043853 1.075768 0.000000 14 C 2.708447 1.483070 2.192808 0.000000 15 H 2.552839 2.147174 3.056014 1.081874 0.000000 16 H 3.724184 2.155673 2.449539 1.081868 1.768259 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): 4.5635078 3.8246348 2.3832737 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 229.7848224078 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000010 -0.000003 -0.000043 Rot= 1.000000 0.000040 0.000015 0.000183 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=4724395. 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) = -231.655562899 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4700802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 5.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 4.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.10D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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= 100147 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 -0.028648649 0.013086423 0.004489804 2 1 -0.001476320 0.000422926 0.000478367 3 1 -0.000995037 0.000808597 0.000174258 4 6 -0.002340118 0.002522617 0.001175434 5 1 0.000485626 -0.000419934 -0.000455183 6 6 0.022819415 -0.010156604 -0.004162819 7 1 0.000147423 0.000553728 0.000100803 8 1 0.002935493 -0.001520717 -0.000663326 9 6 -0.022797659 0.010162204 0.004247917 10 1 -0.002993453 0.001499647 0.000399549 11 1 -0.000073023 -0.000526924 0.000235651 12 6 0.002700679 -0.002392176 0.000457689 13 1 -0.000644987 0.000361855 -0.000269096 14 6 0.028323626 -0.013201699 -0.005949026 15 1 0.001002832 -0.000805401 -0.000136575 16 1 0.001554153 -0.000394543 -0.000123448 ------------------------------------------------------------------- Cartesian Forces: Max 0.028648649 RMS 0.008373997 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 = 0.000007704 at pt 29 Maximum DWI gradient std dev = 0.004168798 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 = 0.31814 NET REACTION COORDINATE UP TO THIS POINT = 2.50713 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472734 -0.490176 -1.325740 2 1 0 0.801149 -0.254429 -2.329926 3 1 0 0.277984 -1.552797 -1.257192 4 6 0 1.429774 -0.026419 -0.280698 5 1 0 2.027087 0.837474 -0.513558 6 6 0 1.350274 -0.451481 0.968406 7 1 0 0.786647 -1.321819 1.235185 8 1 0 1.897235 0.014236 1.767068 9 6 0 -0.837131 0.638303 1.362654 10 1 0 -0.984936 0.317902 2.377256 11 1 0 -0.243057 1.519729 1.234198 12 6 0 -1.416425 0.031272 0.341285 13 1 0 -2.027147 -0.837507 0.513221 14 6 0 -0.999006 0.298578 -1.064925 15 1 0 -0.829066 1.352160 -1.246240 16 1 0 -1.708509 -0.075863 -1.791715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082508 0.000000 3 H 1.082493 1.763582 0.000000 4 C 1.491009 2.155573 2.147089 0.000000 5 H 2.199615 2.448340 3.053809 1.075787 0.000000 6 C 2.456558 3.349532 2.704809 1.321840 2.077426 7 H 2.710813 3.721499 2.554219 2.095132 3.042917 8 H 3.442251 4.249582 3.771434 2.100838 2.428135 9 C 3.196353 4.137159 3.592770 2.877729 3.429809 10 H 4.060784 5.067073 4.278282 3.607507 4.207023 11 H 3.332470 4.115943 3.989852 2.735662 2.945111 12 C 2.572898 3.483480 2.816989 2.913939 3.638474 13 H 3.122790 4.052496 2.993264 3.638471 4.505180 14 C 1.690023 2.268613 2.257269 2.572860 3.122764 15 H 2.257257 2.532411 3.108771 2.816933 2.993215 16 H 2.268614 2.572924 2.532431 3.483452 4.052474 6 7 8 9 10 6 C 0.000000 7 H 1.070671 0.000000 8 H 1.074206 1.816961 0.000000 9 C 2.475440 2.548526 2.833685 0.000000 10 H 2.833728 2.670490 2.961664 1.074206 0.000000 11 H 2.548532 3.022365 2.670452 1.070671 1.816963 12 C 2.877665 2.735588 3.607422 1.321841 2.100837 13 H 3.429750 2.945035 4.206943 2.077423 2.428127 14 C 3.196270 3.332380 4.060696 2.456575 3.442264 15 H 3.592674 3.989758 4.278176 2.704809 3.771434 16 H 4.137090 4.115864 5.066996 3.349534 4.249580 11 12 13 14 15 11 H 0.000000 12 C 2.095135 0.000000 13 H 3.042917 1.075787 0.000000 14 C 2.710837 1.491013 2.199615 0.000000 15 H 2.554224 2.147085 3.053808 1.082493 0.000000 16 H 3.721507 2.155570 2.448338 1.082508 1.763580 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): 4.5655138 3.8197477 2.3809804 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 229.9158719181 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000014 -0.000005 -0.000062 Rot= 1.000000 0.000045 0.000016 0.000205 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=4724371. 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) = -231.660787080 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700780. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 5.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.55D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.021803267 0.009991383 0.004223878 2 1 -0.001249888 0.000335673 0.000407636 3 1 -0.000907559 0.000667641 0.000246238 4 6 -0.002169977 0.002132104 0.000395220 5 1 0.000442708 -0.000437054 -0.000535404 6 6 0.021451659 -0.009456191 -0.004066151 7 1 0.000440085 0.000391850 0.000155469 8 1 0.003097906 -0.001619725 -0.000829668 9 6 -0.021492024 0.009439448 0.003870437 10 1 -0.003213615 0.001577561 0.000303271 11 1 -0.000321462 -0.000348872 0.000382216 12 6 0.002207184 -0.002119202 -0.000229341 13 1 -0.000640077 0.000365138 -0.000361449 14 6 0.021893385 -0.009955894 -0.003799848 15 1 0.000948776 -0.000652317 -0.000056945 16 1 0.001316163 -0.000311544 -0.000105558 ------------------------------------------------------------------- Cartesian Forces: Max 0.021893385 RMS 0.007028396 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 = 0.000006581 at pt 28 Maximum DWI gradient std dev = 0.004736547 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 = 0.31799 NET REACTION COORDINATE UP TO THIS POINT = 2.82512 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454128 -0.481718 -1.321716 2 1 0 0.788202 -0.251254 -2.325795 3 1 0 0.268301 -1.546433 -1.253865 4 6 0 1.427878 -0.024554 -0.280603 5 1 0 2.032333 0.832536 -0.520187 6 6 0 1.371267 -0.460574 0.964262 7 1 0 0.792707 -1.319072 1.237384 8 1 0 1.935034 -0.004695 1.757025 9 6 0 -0.858228 0.647357 1.366319 10 1 0 -1.024084 0.336340 2.381155 11 1 0 -0.247549 1.517550 1.239111 12 6 0 -1.414601 0.029379 0.340861 13 1 0 -2.034842 -0.833461 0.508720 14 6 0 -0.980151 0.290214 -1.067802 15 1 0 -0.818677 1.346057 -1.246336 16 1 0 -1.694924 -0.078806 -1.792936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083002 0.000000 3 H 1.082938 1.759778 0.000000 4 C 1.497032 2.154852 2.146620 0.000000 5 H 2.204641 2.445952 3.051161 1.075810 0.000000 6 C 2.463186 3.347873 2.704757 1.320230 2.076711 7 H 2.713814 3.719744 2.555976 2.093682 3.042226 8 H 3.449533 4.247991 3.770996 2.099888 2.428192 9 C 3.197283 4.141248 3.598214 2.896566 3.456665 10 H 4.070084 5.077895 4.292838 3.636938 4.243310 11 H 3.323741 4.112177 3.983594 2.737640 2.960107 12 C 2.552946 3.470180 2.803301 2.910123 3.642501 13 H 3.109532 4.042650 2.986554 3.642498 4.513990 14 C 1.648486 2.236695 2.228570 2.552913 3.109510 15 H 2.228560 2.509720 3.089997 2.803253 2.986512 16 H 2.236697 2.545504 2.509738 3.470157 4.042632 6 7 8 9 10 6 C 0.000000 7 H 1.070675 0.000000 8 H 1.074305 1.817285 0.000000 9 C 2.521866 2.570808 2.894845 0.000000 10 H 2.894886 2.710966 3.043390 1.074305 0.000000 11 H 2.570814 3.021351 2.710928 1.070676 1.817286 12 C 2.896505 2.737569 3.636857 1.320231 2.099887 13 H 3.456609 2.960035 4.243234 2.076708 2.428184 14 C 3.197207 3.323659 4.070003 2.463202 3.449545 15 H 3.598127 3.983508 4.292742 2.704758 3.770996 16 H 4.141185 4.112105 5.077825 3.347874 4.247988 11 12 13 14 15 11 H 0.000000 12 C 2.093684 0.000000 13 H 3.042226 1.075810 0.000000 14 C 2.713836 1.497036 2.204641 0.000000 15 H 2.555982 2.146617 3.051160 1.082938 0.000000 16 H 3.719752 2.154849 2.445949 1.083002 1.759777 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): 4.5698332 3.8030320 2.3750635 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 229.9656171270 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000018 -0.000007 -0.000082 Rot= 1.000000 0.000048 0.000018 0.000220 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=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) = -231.665179070 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 5.02D-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= 1.20D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 2.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.014492945 0.006462222 0.003627314 2 1 -0.000900222 0.000179576 0.000319347 3 1 -0.000700501 0.000460275 0.000296872 4 6 -0.001492433 0.001576548 -0.000150096 5 1 0.000382386 -0.000418560 -0.000563239 6 6 0.019757380 -0.008507629 -0.003992266 7 1 0.000695522 0.000230228 0.000185172 8 1 0.003040578 -0.001604233 -0.000974287 9 6 -0.019891062 0.008457169 0.003373996 10 1 -0.003221326 0.001538326 0.000152158 11 1 -0.000546494 -0.000176117 0.000490906 12 6 0.001345410 -0.001630517 -0.000519246 13 1 -0.000596304 0.000340619 -0.000408722 14 6 0.014888382 -0.006315960 -0.001818860 15 1 0.000775011 -0.000432879 0.000043374 16 1 0.000956619 -0.000159067 -0.000062422 ------------------------------------------------------------------- Cartesian Forces: Max 0.019891062 RMS 0.005642025 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 = 0.000004714 at pt 33 Maximum DWI gradient std dev = 0.005944448 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 = 0.31768 NET REACTION COORDINATE UP TO THIS POINT = 3.14280 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440077 -0.475678 -1.317672 2 1 0 0.777816 -0.249959 -2.321979 3 1 0 0.259962 -1.541623 -1.249225 4 6 0 1.426690 -0.023033 -0.281106 5 1 0 2.037880 0.827121 -0.528265 6 6 0 1.394605 -0.470440 0.959338 7 1 0 0.803482 -1.317899 1.240161 8 1 0 1.979212 -0.026303 1.743748 9 6 0 -0.881804 0.657134 1.370146 10 1 0 -1.070465 0.357145 2.384411 11 1 0 -0.256134 1.517173 1.246271 12 6 0 -1.413681 0.027760 0.340144 13 1 0 -2.043432 -0.829155 0.502974 14 6 0 -0.965505 0.284393 -1.069128 15 1 0 -0.809012 1.341733 -1.244931 16 1 0 -1.683858 -0.079854 -1.793657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083351 0.000000 3 H 1.083219 1.757091 0.000000 4 C 1.500921 2.153531 2.145839 0.000000 5 H 2.207583 2.442391 3.048233 1.075827 0.000000 6 C 2.468993 3.346055 2.704182 1.319054 2.076158 7 H 2.717335 3.718870 2.557833 2.092683 3.041740 8 H 3.455889 4.245411 3.769602 2.098886 2.427719 9 C 3.202342 4.148366 3.605449 2.918630 3.486748 10 H 4.084208 5.092625 4.310298 3.672233 4.285600 11 H 3.321140 4.113905 3.981216 2.745361 2.981216 12 C 2.537365 3.459290 2.791082 2.907961 3.647792 13 H 3.099599 4.034261 2.980509 3.647788 4.523694 14 C 1.617140 2.212314 2.206476 2.537338 3.099582 15 H 2.206467 2.492296 3.075136 2.791041 2.980475 16 H 2.212315 2.523470 2.492311 3.459270 4.034248 6 7 8 9 10 6 C 0.000000 7 H 1.070736 0.000000 8 H 1.074393 1.817735 0.000000 9 C 2.573368 2.599585 2.965143 0.000000 10 H 2.965181 2.761659 3.139747 1.074393 0.000000 11 H 2.599591 3.026625 2.761625 1.070736 1.817736 12 C 2.918574 2.745294 3.672158 1.319055 2.098885 13 H 3.486695 2.981147 4.285528 2.076155 2.427711 14 C 3.202275 3.321065 4.084135 2.469008 3.455900 15 H 3.605371 3.981139 4.310211 2.704182 3.769602 16 H 4.148310 4.113839 5.092561 3.346056 4.245406 11 12 13 14 15 11 H 0.000000 12 C 2.092685 0.000000 13 H 3.041740 1.075827 0.000000 14 C 2.717356 1.500924 2.207582 0.000000 15 H 2.557839 2.145836 3.048232 1.083219 0.000000 16 H 3.718878 2.153529 2.442388 1.083351 1.757090 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): 4.5766609 3.7706043 2.3641444 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 229.8736788869 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000021 -0.000008 -0.000097 Rot= 1.000000 0.000048 0.000017 0.000218 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=4724339. 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) = -231.668783500 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 6.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 3.13D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.008216215 0.003307524 0.002891250 2 1 -0.000536980 0.000001862 0.000230686 3 1 -0.000458586 0.000250256 0.000326051 4 6 -0.000367342 0.000909893 -0.000495285 5 1 0.000320388 -0.000362736 -0.000537570 6 6 0.017870459 -0.007388718 -0.003859736 7 1 0.000889665 0.000074261 0.000179045 8 1 0.002768821 -0.001471949 -0.001057754 9 6 -0.018084976 0.007309076 0.002875595 10 1 -0.003004895 0.001385847 -0.000015893 11 1 -0.000730620 -0.000016446 0.000542765 12 6 0.000157052 -0.000986701 -0.000459967 13 1 -0.000527428 0.000287295 -0.000403089 14 6 0.008776244 -0.003101727 -0.000337469 15 1 0.000560559 -0.000212912 0.000138611 16 1 0.000583852 0.000015175 -0.000017240 ------------------------------------------------------------------- Cartesian Forces: Max 0.018084976 RMS 0.004517626 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 = 0.000002326 at pt 33 Maximum DWI gradient std dev = 0.007195112 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 = 0.31737 NET REACTION COORDINATE UP TO THIS POINT = 3.46017 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431034 -0.472419 -1.313843 2 1 0 0.770885 -0.251300 -2.318714 3 1 0 0.253785 -1.538875 -1.243301 4 6 0 1.427042 -0.022172 -0.282191 5 1 0 2.043564 0.821802 -0.537199 6 6 0 1.419766 -0.480674 0.953686 7 1 0 0.819245 -1.318758 1.243015 8 1 0 2.026864 -0.048797 1.727826 9 6 0 -0.907352 0.667225 1.374025 10 1 0 -1.121132 0.378538 2.386614 11 1 0 -0.269285 1.518981 1.255272 12 6 0 -1.414425 0.026757 0.339448 13 1 0 -2.052500 -0.825069 0.496533 14 6 0 -0.955589 0.281454 -1.068978 15 1 0 -0.800844 1.339714 -1.241787 16 1 0 -1.676249 -0.078266 -1.793829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083586 0.000000 3 H 1.083385 1.755493 0.000000 4 C 1.503016 2.151852 2.144913 0.000000 5 H 2.208719 2.438249 3.045437 1.075836 0.000000 6 C 2.473731 3.343989 2.702972 1.318207 2.075646 7 H 2.721124 3.718564 2.559290 2.092081 3.041400 8 H 3.460907 4.241812 3.767192 2.097776 2.426635 9 C 3.211651 4.158905 3.614625 2.944098 3.519173 10 H 4.102039 5.110434 4.329336 3.711640 4.331335 11 H 3.325127 4.121798 3.983335 2.759795 3.008035 12 C 2.527502 3.452350 2.781946 2.909082 3.654900 13 H 3.093503 4.028192 2.975818 3.654895 4.534151 14 C 1.597187 2.196902 2.192390 2.527479 3.093490 15 H 2.192383 2.482223 3.065701 2.781912 2.975791 16 H 2.196903 2.508767 2.482235 3.452334 4.028182 6 7 8 9 10 6 C 0.000000 7 H 1.070850 0.000000 8 H 1.074419 1.818291 0.000000 9 C 2.628656 2.634848 3.040967 0.000000 10 H 3.041001 2.820229 3.244455 1.074420 0.000000 11 H 2.634856 3.039376 2.820201 1.070851 1.818293 12 C 2.944046 2.759732 3.711572 1.318207 2.097774 13 H 3.519123 3.007970 4.331268 2.075644 2.426628 14 C 3.211591 3.325060 4.101975 2.473744 3.460917 15 H 3.614557 3.983265 4.329260 2.702972 3.767192 16 H 4.158855 4.121739 5.110378 3.343988 4.241807 11 12 13 14 15 11 H 0.000000 12 C 2.092083 0.000000 13 H 3.041400 1.075836 0.000000 14 C 2.721144 1.503019 2.208717 0.000000 15 H 2.559296 2.144911 3.045436 1.083385 0.000000 16 H 3.718570 2.151849 2.438245 1.083586 1.755492 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): 4.5856741 3.7223616 2.3479389 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 229.6093816638 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000023 -0.000008 -0.000103 Rot= 1.000000 0.000042 0.000015 0.000192 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=4724339. 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) = -231.671779439 A.U. after 10 cycles NFock= 10 Conv=0.99D-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=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 6.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.23D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.004163673 0.001213550 0.002290681 2 1 -0.000281722 -0.000137532 0.000162572 3 1 -0.000275343 0.000102434 0.000336658 4 6 0.000858394 0.000265663 -0.000713594 5 1 0.000271711 -0.000285365 -0.000479207 6 6 0.015950174 -0.006243801 -0.003643436 7 1 0.000996768 -0.000058059 0.000140635 8 1 0.002373917 -0.001251728 -0.001042408 9 6 -0.016212757 0.006146902 0.002442265 10 1 -0.002632475 0.001157407 -0.000133436 11 1 -0.000848369 0.000112040 0.000532965 12 6 -0.001068906 -0.000342405 -0.000241643 13 1 -0.000456281 0.000218102 -0.000359336 14 6 0.004775854 -0.000989125 0.000498018 15 1 0.000393715 -0.000059165 0.000202166 16 1 0.000318994 0.000151082 0.000007099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016212757 RMS 0.003774983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 23 Maximum DWI gradient std dev = 0.007912751 at pt 36 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 = 0.31753 NET REACTION COORDINATE UP TO THIS POINT = 3.77770 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425721 -0.471347 -1.310190 2 1 0 0.766556 -0.255097 -2.315975 3 1 0 0.249356 -1.537832 -1.236284 4 6 0 1.429349 -0.022135 -0.283813 5 1 0 2.049243 0.817057 -0.546383 6 6 0 1.445837 -0.490766 0.947528 7 1 0 0.839205 -1.321656 1.245352 8 1 0 2.074440 -0.070195 1.710577 9 6 0 -0.933933 0.677128 1.377852 10 1 0 -1.172246 0.398644 2.387764 11 1 0 -0.286532 1.522867 1.265251 12 6 0 -1.417197 0.026551 0.338963 13 1 0 -2.061649 -0.821588 0.489953 14 6 0 -0.949206 0.280774 -1.067761 15 1 0 -0.793863 1.339603 -1.237192 16 1 0 -1.671303 -0.074245 -1.793761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083761 0.000000 3 H 1.083493 1.754605 0.000000 4 C 1.504165 2.150175 2.144043 0.000000 5 H 2.208893 2.434391 3.043199 1.075851 0.000000 6 C 2.477560 3.341768 2.701286 1.317606 2.075155 7 H 2.724846 3.718317 2.559916 2.091738 3.041151 8 H 3.464713 4.237674 3.764158 2.096674 2.425226 9 C 3.223853 4.171938 3.624904 2.972407 3.552690 10 H 4.121316 5.129473 4.347944 3.752689 4.377474 11 H 3.334230 4.134651 3.989077 2.780446 3.039084 12 C 2.522688 3.449173 2.775985 2.914283 3.664006 13 H 3.090338 4.024038 2.972144 3.664001 4.545171 14 C 1.585838 2.188386 2.184555 2.522668 3.090329 15 H 2.184549 2.478256 3.060709 2.775957 2.972125 16 H 2.188387 2.499714 2.478265 3.449159 4.024031 6 7 8 9 10 6 C 0.000000 7 H 1.071019 0.000000 8 H 1.074368 1.818900 0.000000 9 C 2.685602 2.675204 3.117613 0.000000 10 H 3.117641 2.882790 3.349532 1.074369 0.000000 11 H 2.675213 3.059247 2.882768 1.071019 1.818901 12 C 2.972361 2.780387 3.752628 1.317606 2.096673 13 H 3.552643 3.039021 4.377414 2.075153 2.425220 14 C 3.223801 3.334170 4.121260 2.477570 3.464721 15 H 3.624845 3.989014 4.347877 2.701286 3.764157 16 H 4.171895 4.134597 5.129424 3.341767 4.237668 11 12 13 14 15 11 H 0.000000 12 C 2.091740 0.000000 13 H 3.041151 1.075851 0.000000 14 C 2.724863 1.504167 2.208892 0.000000 15 H 2.559920 2.144042 3.043198 1.083493 0.000000 16 H 3.718321 2.150172 2.434387 1.083761 1.754604 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): 4.5963843 3.6629236 2.3277474 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 229.2049475201 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000023 -0.000008 -0.000105 Rot= 1.000000 0.000033 0.000012 0.000152 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=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) = -231.674342887 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.79D-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= 1.22D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 3.26D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.002124998 0.000133786 0.001947074 2 1 -0.000161532 -0.000216263 0.000121759 3 1 -0.000180001 0.000027128 0.000336315 4 6 0.001790639 -0.000226516 -0.000867405 5 1 0.000236012 -0.000213322 -0.000418232 6 6 0.014116402 -0.005207441 -0.003384878 7 1 0.001020385 -0.000146623 0.000089690 8 1 0.001979775 -0.001004827 -0.000944412 9 6 -0.014405092 0.005101260 0.002066374 10 1 -0.002225390 0.000915213 -0.000172567 11 1 -0.000894061 0.000192594 0.000483744 12 6 -0.001996229 0.000151654 -0.000064971 13 1 -0.000396005 0.000155009 -0.000308643 14 6 0.002745356 0.000093310 0.000877181 15 1 0.000304535 0.000018347 0.000230235 16 1 0.000190204 0.000226692 0.000008738 ------------------------------------------------------------------- Cartesian Forces: Max 0.014405092 RMS 0.003275894 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 = 0.000000348 at pt 71 Maximum DWI gradient std dev = 0.007995948 at pt 47 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 = 0.31793 NET REACTION COORDINATE UP TO THIS POINT = 4.09563 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422448 -0.471632 -1.306467 2 1 0 0.763307 -0.260749 -2.313545 3 1 0 0.245681 -1.537831 -1.228275 4 6 0 1.433430 -0.022863 -0.285928 5 1 0 2.054838 0.812978 -0.555643 6 6 0 1.472245 -0.500443 0.941019 7 1 0 0.862240 -1.326205 1.246874 8 1 0 2.120143 -0.089536 1.692994 9 6 0 -0.960953 0.686582 1.381570 10 1 0 -1.221729 0.416605 2.388144 11 1 0 -0.306966 1.528362 1.275533 12 6 0 -1.421811 0.027084 0.338659 13 1 0 -2.070730 -0.818780 0.483371 14 6 0 -0.944693 0.281513 -1.065837 15 1 0 -0.787187 1.340697 -1.231551 16 1 0 -1.667528 -0.068402 -1.793800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083910 0.000000 3 H 1.083577 1.754048 0.000000 4 C 1.504984 2.148693 2.143336 0.000000 5 H 2.208768 2.431288 3.041674 1.075883 0.000000 6 C 2.480746 3.339496 2.699346 1.317190 2.074726 7 H 2.728234 3.717737 2.559549 2.091517 3.040964 8 H 3.467698 4.233517 3.760980 2.095746 2.423874 9 C 3.237407 4.186213 3.635281 3.002821 3.586609 10 H 4.140342 5.148306 4.364813 3.793898 4.422542 11 H 3.346453 4.150649 3.997000 2.805965 3.072962 12 C 2.521200 3.448445 2.772141 2.923184 3.674846 13 H 3.088684 4.020684 2.968590 3.674839 4.556588 14 C 1.579305 2.183595 2.180227 2.521184 3.088678 15 H 2.180222 2.477776 3.058227 2.772118 2.968576 16 H 2.183596 2.493209 2.477783 3.448433 4.020680 6 7 8 9 10 6 C 0.000000 7 H 1.071231 0.000000 8 H 1.074282 1.819531 0.000000 9 C 2.742912 2.719096 3.192569 0.000000 10 H 3.192592 2.946661 3.450727 1.074282 0.000000 11 H 2.719107 3.084869 2.946646 1.071231 1.819532 12 C 3.002779 2.805910 3.793845 1.317191 2.095745 13 H 3.586565 3.072902 4.422488 2.074724 2.423868 14 C 3.237362 3.346400 4.140294 2.480755 3.467705 15 H 3.635229 3.996945 4.364756 2.699345 3.760979 16 H 4.186176 4.150601 5.148264 3.339494 4.233511 11 12 13 14 15 11 H 0.000000 12 C 2.091518 0.000000 13 H 3.040964 1.075883 0.000000 14 C 2.728248 1.504986 2.208766 0.000000 15 H 2.559551 2.143335 3.041674 1.083577 0.000000 16 H 3.717740 2.148691 2.431284 1.083911 1.754048 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): 4.6086901 3.5975094 2.3052526 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 228.7179309708 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000023 -0.000009 -0.000106 Rot= 1.000000 0.000025 0.000009 0.000114 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=4724227. 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) = -231.676576033 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=4700590. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 3.26D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.001218758 -0.000367962 0.001793326 2 1 -0.000122880 -0.000252767 0.000101382 3 1 -0.000143243 -0.000004810 0.000332757 4 6 0.002298570 -0.000533867 -0.000966400 5 1 0.000203836 -0.000160099 -0.000368349 6 6 0.012423772 -0.004321937 -0.003123877 7 1 0.000988816 -0.000190661 0.000044579 8 1 0.001645192 -0.000783872 -0.000820559 9 6 -0.012729617 0.004209708 0.001728614 10 1 -0.001862492 0.000704580 -0.000167634 11 1 -0.000885703 0.000228194 0.000423487 12 6 -0.002509083 0.000457255 0.000011766 13 1 -0.000344187 0.000108943 -0.000269282 14 6 0.001841732 0.000595760 0.001041562 15 1 0.000268650 0.000050572 0.000237554 16 1 0.000145395 0.000260962 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.012729617 RMS 0.002883440 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 = 0.000000530 at pt 69 Maximum DWI gradient std dev = 0.007520520 at pt 47 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 = 0.31816 NET REACTION COORDINATE UP TO THIS POINT = 4.41378 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420130 -0.472772 -1.302455 2 1 0 0.760151 -0.267869 -2.311199 3 1 0 0.242011 -1.538439 -1.219225 4 6 0 1.438823 -0.024197 -0.288485 5 1 0 2.060225 0.809466 -0.565045 6 6 0 1.498722 -0.509620 0.934226 7 1 0 0.887456 -1.331937 1.247586 8 1 0 2.163646 -0.106684 1.675451 9 6 0 -0.988138 0.695499 1.385138 10 1 0 -1.269124 0.432332 2.387977 11 1 0 -0.329759 1.534976 1.285821 12 6 0 -1.427821 0.028194 0.338415 13 1 0 -2.079664 -0.816561 0.476662 14 6 0 -0.940954 0.283172 -1.063383 15 1 0 -0.780101 1.342552 -1.225069 16 1 0 -1.663923 -0.061118 -1.794099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084050 0.000000 3 H 1.083651 1.753632 0.000000 4 C 1.505685 2.147404 2.142794 0.000000 5 H 2.208578 2.428970 3.040808 1.075928 0.000000 6 C 2.483437 3.337172 2.697248 1.316908 2.074389 7 H 2.731166 3.716639 2.558203 2.091341 3.040827 8 H 3.470128 4.229558 3.757893 2.095046 2.422778 9 C 3.251343 4.200893 3.645058 3.034652 3.620597 10 H 4.158374 5.166284 4.379426 3.834689 4.466222 11 H 3.360440 4.168538 4.006002 2.835021 3.108713 12 C 2.521576 3.448961 2.769282 2.934859 3.686882 13 H 3.087462 4.017186 2.964341 3.686874 4.568129 14 C 1.575169 2.180470 2.177604 2.521563 3.087459 15 H 2.177601 2.479014 3.056935 2.769263 2.964332 16 H 2.180470 2.487222 2.479020 3.448951 4.017184 6 7 8 9 10 6 C 0.000000 7 H 1.071469 0.000000 8 H 1.074195 1.820158 0.000000 9 C 2.800018 2.765369 3.265198 0.000000 10 H 3.265216 3.010643 3.547131 1.074195 0.000000 11 H 2.765381 3.114846 3.010636 1.071470 1.820159 12 C 3.034616 2.834971 3.834644 1.316908 2.095046 13 H 3.620556 3.108655 4.466173 2.074387 2.422774 14 C 3.251305 3.360393 4.158334 2.483444 3.470134 15 H 3.645015 4.005953 4.379378 2.697246 3.757891 16 H 4.200861 4.168496 5.166250 3.337169 4.229552 11 12 13 14 15 11 H 0.000000 12 C 2.091342 0.000000 13 H 3.040827 1.075928 0.000000 14 C 2.731177 1.505686 2.208577 0.000000 15 H 2.558203 2.142792 3.040809 1.083651 0.000000 16 H 3.716640 2.147402 2.428968 1.084050 1.753631 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): 4.6227533 3.5296952 2.2817164 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 228.1943876592 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000023 -0.000009 -0.000107 Rot= 1.000000 0.000019 0.000007 0.000084 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) = -231.678533825 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 3.24D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000819270 -0.000616911 0.001721308 2 1 -0.000114762 -0.000270331 0.000092795 3 1 -0.000132628 -0.000017651 0.000329502 4 6 0.002456024 -0.000691963 -0.001005971 5 1 0.000169806 -0.000123011 -0.000328200 6 6 0.010894405 -0.003578699 -0.002871964 7 1 0.000929171 -0.000203853 0.000011971 8 1 0.001374821 -0.000606623 -0.000707421 9 6 -0.011210943 0.003462747 0.001429199 10 1 -0.001563849 0.000537650 -0.000152161 11 1 -0.000845593 0.000234276 0.000367406 12 6 -0.002673824 0.000612716 0.000018122 13 1 -0.000295290 0.000077279 -0.000241873 14 6 0.001440811 0.000843979 0.001106049 15 1 0.000257258 0.000063108 0.000237130 16 1 0.000133863 0.000277287 -0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210943 RMS 0.002543817 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 = 0.000000557 at pt 69 Maximum DWI gradient std dev = 0.006944995 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 = 0.31824 NET REACTION COORDINATE UP TO THIS POINT = 4.73203 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418217 -0.474563 -1.298040 2 1 0 0.756697 -0.276375 -2.308787 3 1 0 0.237933 -1.539467 -1.209015 4 6 0 1.445055 -0.025978 -0.291411 5 1 0 2.065209 0.806437 -0.574656 6 6 0 1.525145 -0.518284 0.927178 7 1 0 0.914291 -1.338497 1.247625 8 1 0 2.205187 -0.121801 1.657981 9 6 0 -1.015362 0.703869 1.388532 10 1 0 -1.314640 0.445997 2.387364 11 1 0 -0.354332 1.542359 1.296055 12 6 0 -1.434763 0.029717 0.338123 13 1 0 -2.088302 -0.814864 0.469671 14 6 0 -0.937435 0.285550 -1.060500 15 1 0 -0.772174 1.344983 -1.217781 16 1 0 -1.660065 -0.052465 -1.794673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084185 0.000000 3 H 1.083720 1.753288 0.000000 4 C 1.506296 2.146239 2.142380 0.000000 5 H 2.208355 2.427323 3.040497 1.075981 0.000000 6 C 2.485718 3.334741 2.695004 1.316715 2.074141 7 H 2.733658 3.714971 2.555960 2.091184 3.040734 8 H 3.472141 4.225786 3.754934 2.094543 2.421959 9 C 3.265199 4.215595 3.653842 3.067335 3.654388 10 H 4.175216 5.183251 4.391639 3.874856 4.508532 11 H 3.375520 4.187728 4.015446 2.866623 3.145683 12 C 2.522867 3.449974 2.766565 2.948350 3.699495 13 H 3.085976 4.012956 2.958784 3.699486 4.579399 14 C 1.572256 2.178087 2.175829 2.522857 3.085976 15 H 2.175827 2.481238 3.056214 2.766550 2.958781 16 H 2.178087 2.480964 2.481243 3.449966 4.012957 6 7 8 9 10 6 C 0.000000 7 H 1.071718 0.000000 8 H 1.074118 1.820756 0.000000 9 C 2.856691 2.813304 3.335607 0.000000 10 H 3.335620 3.074339 3.639172 1.074118 0.000000 11 H 2.813318 3.148188 3.074338 1.071718 1.820757 12 C 3.067302 2.866576 3.874818 1.316715 2.094543 13 H 3.654350 3.145628 4.508488 2.074140 2.421956 14 C 3.265167 3.375480 4.175182 2.485724 3.472145 15 H 3.653804 4.015403 4.391599 2.695002 3.754932 16 H 4.215569 4.187692 5.183223 3.334738 4.225780 11 12 13 14 15 11 H 0.000000 12 C 2.091184 0.000000 13 H 3.040734 1.075981 0.000000 14 C 2.733666 1.506297 2.208354 0.000000 15 H 2.555957 2.142378 3.040498 1.083720 0.000000 16 H 3.714970 2.146237 2.427322 1.084185 1.753287 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): 4.6386726 3.4615830 2.2579227 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 227.6624588175 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000023 -0.000008 -0.000103 Rot= 1.000000 0.000014 0.000005 0.000063 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) = -231.680253338 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000634232 -0.000762544 0.001663301 2 1 -0.000113528 -0.000280997 0.000090119 3 1 -0.000131208 -0.000022230 0.000326306 4 6 0.002386162 -0.000751840 -0.000991942 5 1 0.000133120 -0.000095506 -0.000293191 6 6 0.009532684 -0.002958966 -0.002629857 7 1 0.000859179 -0.000200176 -0.000009417 8 1 0.001156385 -0.000468847 -0.000613668 9 6 -0.009852718 0.002841886 0.001172165 10 1 -0.001321785 0.000408507 -0.000138386 11 1 -0.000790837 0.000225051 0.000319621 12 6 -0.002606462 0.000671693 -0.000007466 13 1 -0.000246449 0.000054213 -0.000221636 14 6 0.001243900 0.000985114 0.001109264 15 1 0.000254508 0.000067183 0.000234172 16 1 0.000131280 0.000287461 -0.000009387 ------------------------------------------------------------------- Cartesian Forces: Max 0.009852718 RMS 0.002241435 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 = 0.000000535 at pt 68 Maximum DWI gradient std dev = 0.006576309 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 5.05031 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416431 -0.476949 -1.293194 2 1 0 0.752853 -0.286337 -2.306223 3 1 0 0.233228 -1.540844 -1.197527 4 6 0 1.451737 -0.028081 -0.294625 5 1 0 2.069542 0.803883 -0.584469 6 6 0 1.551457 -0.526454 0.919896 7 1 0 0.942445 -1.345678 1.247135 8 1 0 2.245077 -0.135068 1.640514 9 6 0 -1.042567 0.711713 1.391747 10 1 0 -1.358593 0.457782 2.386347 11 1 0 -0.380343 1.550320 1.306271 12 6 0 -1.442243 0.031529 0.337712 13 1 0 -2.096418 -0.813688 0.462299 14 6 0 -0.933873 0.288583 -1.057267 15 1 0 -0.763155 1.347932 -1.209663 16 1 0 -1.655838 -0.042363 -1.795495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084315 0.000000 3 H 1.083784 1.752999 0.000000 4 C 1.506812 2.145148 2.142066 0.000000 5 H 2.208076 2.426249 3.040664 1.076038 0.000000 6 C 2.487670 3.332156 2.692619 1.316579 2.073964 7 H 2.735809 3.712748 2.552930 2.091044 3.040680 8 H 3.473827 4.222126 3.752096 2.094182 2.421362 9 C 3.278795 4.230203 3.661421 3.100435 3.687702 10 H 4.190877 5.199243 4.401426 3.914285 4.549466 11 H 3.391443 4.208035 4.025018 2.900127 3.183395 12 C 2.524494 3.451069 2.763425 2.962857 3.712086 13 H 3.083757 4.007637 2.951445 3.712077 4.589932 14 C 1.570038 2.176113 2.174534 2.524486 3.083759 15 H 2.174532 2.484263 3.055806 2.763413 2.951445 16 H 2.176113 2.474300 2.484266 3.451063 4.007639 6 7 8 9 10 6 C 0.000000 7 H 1.071965 0.000000 8 H 1.074050 1.821311 0.000000 9 C 2.912844 2.862524 3.404046 0.000000 10 H 3.404055 3.137682 3.727489 1.074050 0.000000 11 H 2.862539 3.184348 3.137687 1.071965 1.821312 12 C 3.100407 2.900084 3.914253 1.316580 2.094182 13 H 3.687667 3.183342 4.549428 2.073963 2.421360 14 C 3.278768 3.391408 4.190850 2.487674 3.473830 15 H 3.661389 4.024980 4.401393 2.692615 3.752093 16 H 4.230181 4.208004 5.199220 3.332153 4.222121 11 12 13 14 15 11 H 0.000000 12 C 2.091044 0.000000 13 H 3.040680 1.076038 0.000000 14 C 2.735816 1.506812 2.208075 0.000000 15 H 2.552926 2.142065 3.040665 1.083784 0.000000 16 H 3.712746 2.145146 2.426249 1.084315 1.752998 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): 4.6563907 3.3943776 2.2343284 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 227.1375049537 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000021 -0.000008 -0.000094 Rot= 1.000000 0.000010 0.000004 0.000047 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) = -231.681764242 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 3.15D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000544349 -0.000858302 0.001593721 2 1 -0.000112196 -0.000287991 0.000090368 3 1 -0.000132013 -0.000022185 0.000321531 4 6 0.002190384 -0.000755164 -0.000937849 5 1 0.000095098 -0.000073351 -0.000260350 6 6 0.008330427 -0.002444539 -0.002399025 7 1 0.000788426 -0.000188762 -0.000023245 8 1 0.000977184 -0.000361084 -0.000536515 9 6 -0.008647515 0.002328653 0.000955550 10 1 -0.001123281 0.000307801 -0.000127677 11 1 -0.000731974 0.000209304 0.000279466 12 6 -0.002406141 0.000676680 -0.000041132 13 1 -0.000197479 0.000036058 -0.000204715 14 6 0.001130212 0.001072052 0.001069964 15 1 0.000253270 0.000066379 0.000229570 16 1 0.000129948 0.000294452 -0.000009661 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647515 RMS 0.001971459 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 = 0.000000492 at pt 68 Maximum DWI gradient std dev = 0.006492039 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 5.36860 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414619 -0.479918 -1.287930 2 1 0 0.748631 -0.297842 -2.303458 3 1 0 0.227774 -1.542535 -1.184696 4 6 0 1.458571 -0.030419 -0.298049 5 1 0 2.072967 0.801847 -0.594420 6 6 0 1.577628 -0.534161 0.912402 7 1 0 0.971774 -1.353388 1.246216 8 1 0 2.283547 -0.146614 1.622991 9 6 0 -1.069718 0.719061 1.394784 10 1 0 -1.401224 0.467810 2.384949 11 1 0 -0.407618 1.558777 1.316515 12 6 0 -1.449958 0.033547 0.337140 13 1 0 -2.103750 -0.813075 0.454503 14 6 0 -0.930131 0.292257 -1.053759 15 1 0 -0.752907 1.351370 -1.200701 16 1 0 -1.651235 -0.030719 -1.796530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084442 0.000000 3 H 1.083846 1.752763 0.000000 4 C 1.507232 2.144107 2.141845 0.000000 5 H 2.207713 2.425695 3.041265 1.076097 0.000000 6 C 2.489376 3.329390 2.690120 1.316481 2.073835 7 H 2.737748 3.710008 2.549244 2.090926 3.040659 8 H 3.475261 4.218512 3.749387 2.093915 2.420916 9 C 3.292075 4.244700 3.667699 3.133632 3.720250 10 H 4.205414 5.214332 4.408796 3.952864 4.588924 11 H 3.408149 4.229439 4.034589 2.935136 3.221478 12 C 2.526093 3.452010 2.759493 2.977767 3.724123 13 H 3.080462 4.000986 2.941953 3.724113 4.599258 14 C 1.568261 2.174444 2.173557 2.526087 3.080466 15 H 2.173555 2.488090 3.055598 2.759485 2.941957 16 H 2.174444 2.467324 2.488092 3.452006 4.000990 6 7 8 9 10 6 C 0.000000 7 H 1.072205 0.000000 8 H 1.073988 1.821815 0.000000 9 C 2.968451 2.912869 3.470715 0.000000 10 H 3.470720 3.200717 3.812563 1.073988 0.000000 11 H 2.912885 3.223099 3.200727 1.072205 1.821816 12 C 3.133608 2.935097 3.952838 1.316481 2.093915 13 H 3.720216 3.221427 4.588890 2.073835 2.420915 14 C 3.292053 3.408119 4.205392 2.489379 3.475264 15 H 3.667673 4.034556 4.408769 2.690116 3.749384 16 H 4.244682 4.229413 5.214314 3.329387 4.218507 11 12 13 14 15 11 H 0.000000 12 C 2.090927 0.000000 13 H 3.040659 1.076097 0.000000 14 C 2.737753 1.507233 2.207712 0.000000 15 H 2.549239 2.141844 3.041266 1.083846 0.000000 16 H 3.710004 2.144106 2.425696 1.084442 1.752763 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): 4.6757604 3.3287849 2.2112033 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 226.6277735662 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000017 -0.000006 -0.000078 Rot= 1.000000 0.000007 0.000003 0.000033 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) = -231.683091939 A.U. after 10 cycles NFock= 10 Conv=0.60D-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= 4.34D-02 4.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 3.10D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000498646 -0.000919900 0.001508652 2 1 -0.000109705 -0.000290984 0.000092266 3 1 -0.000132041 -0.000018629 0.000313737 4 6 0.001937169 -0.000728843 -0.000857833 5 1 0.000057893 -0.000054973 -0.000228481 6 6 0.007272665 -0.002019750 -0.002182271 7 1 0.000721092 -0.000174237 -0.000032790 8 1 0.000827930 -0.000275814 -0.000471694 9 6 -0.007582387 0.001906648 0.000772977 10 1 -0.000957868 0.000228441 -0.000118938 11 1 -0.000674324 0.000191248 0.000245044 12 6 -0.002141853 0.000654398 -0.000071052 13 1 -0.000149782 0.000021513 -0.000188898 14 6 0.001051293 0.001121428 0.001003528 15 1 0.000250179 0.000061674 0.000223121 16 1 0.000128383 0.000297780 -0.000007367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582387 RMS 0.001731273 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 = 0.000000443 at pt 68 Maximum DWI gradient std dev = 0.006714045 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 5.68689 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412693 -0.483462 -1.282275 2 1 0 0.744062 -0.310918 -2.300460 3 1 0 0.221521 -1.544505 -1.170519 4 6 0 1.465341 -0.032935 -0.301612 5 1 0 2.075268 0.800386 -0.604406 6 6 0 1.603639 -0.541442 0.904713 7 1 0 1.002206 -1.361599 1.244919 8 1 0 2.320748 -0.156534 1.605377 9 6 0 -1.096790 0.725955 1.397643 10 1 0 -1.442686 0.476176 2.383187 11 1 0 -0.436069 1.567708 1.326804 12 6 0 -1.457678 0.035718 0.336391 13 1 0 -2.110056 -0.813072 0.446294 14 6 0 -0.926142 0.296553 -1.050035 15 1 0 -0.741379 1.355262 -1.190910 16 1 0 -1.646273 -0.017500 -1.797739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084563 0.000000 3 H 1.083905 1.752585 0.000000 4 C 1.507562 2.143109 2.141713 0.000000 5 H 2.207244 2.425635 3.042265 1.076160 0.000000 6 C 2.490909 3.326432 2.687559 1.316406 2.073735 7 H 2.739591 3.706788 2.545047 2.090836 3.040665 8 H 3.476505 4.214895 3.746841 2.093706 2.420558 9 C 3.305025 4.259086 3.672655 3.166686 3.751759 10 H 4.218880 5.228569 4.413793 3.990484 4.626751 11 H 3.425637 4.251940 4.044122 2.971390 3.259627 12 C 2.527432 3.452651 2.754558 2.992624 3.735173 13 H 3.075851 3.992845 2.930074 3.735163 4.606968 14 C 1.566793 2.173054 2.172819 2.527428 3.075857 15 H 2.172818 2.492748 3.055527 2.754552 2.930080 16 H 2.173054 2.460187 2.492750 3.452648 3.992849 6 7 8 9 10 6 C 0.000000 7 H 1.072436 0.000000 8 H 1.073932 1.822269 0.000000 9 C 3.023507 2.964286 3.535747 0.000000 10 H 3.535750 3.263521 3.894708 1.073932 0.000000 11 H 2.964302 3.264381 3.263535 1.072436 1.822269 12 C 3.166664 2.971354 3.990462 1.316406 2.093705 13 H 3.751728 3.259580 4.626720 2.073735 2.420557 14 C 3.305007 3.425611 4.218862 2.490911 3.476506 15 H 3.672633 4.044093 4.413771 2.687555 3.746838 16 H 4.259071 4.251918 5.228555 3.326428 4.214891 11 12 13 14 15 11 H 0.000000 12 C 2.090837 0.000000 13 H 3.040665 1.076160 0.000000 14 C 2.739594 1.507562 2.207243 0.000000 15 H 2.545040 2.141712 3.042267 1.083905 0.000000 16 H 3.706784 2.143108 2.425637 1.084563 1.752585 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): 4.6966225 3.2652158 2.1887107 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 226.1378010627 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000013 -0.000005 -0.000058 Rot= 1.000000 0.000004 0.000002 0.000019 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) = -231.684258620 A.U. after 10 cycles NFock= 10 Conv=0.53D-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= 4.33D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.19D-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= 100147 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 -0.000472024 -0.000950615 0.001411174 2 1 -0.000106322 -0.000288924 0.000095177 3 1 -0.000129750 -0.000012084 0.000302084 4 6 0.001669655 -0.000687852 -0.000763104 5 1 0.000023783 -0.000040242 -0.000197384 6 6 0.006342497 -0.001671567 -0.001981834 7 1 0.000658282 -0.000158438 -0.000040244 8 1 0.000702310 -0.000208426 -0.000416157 9 6 -0.006642482 0.001562092 0.000617367 10 1 -0.000818383 0.000166121 -0.000111375 11 1 -0.000619867 0.000172404 0.000214574 12 6 -0.001857959 0.000619380 -0.000091541 13 1 -0.000105340 0.000010554 -0.000173036 14 6 0.000985531 0.001137785 0.000922692 15 1 0.000243470 0.000053510 0.000214634 16 1 0.000126600 0.000296300 -0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642482 RMS 0.001518369 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 = 0.000000392 at pt 68 Maximum DWI gradient std dev = 0.007285821 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 6.00519 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410607 -0.487545 -1.276265 2 1 0 0.739181 -0.325498 -2.297201 3 1 0 0.214485 -1.546703 -1.155066 4 6 0 1.471898 -0.035590 -0.305247 5 1 0 2.076305 0.799536 -0.614307 6 6 0 1.629470 -0.548349 0.896838 7 1 0 1.033678 -1.370310 1.243246 8 1 0 2.356786 -0.164945 1.587659 9 6 0 -1.123764 0.732445 1.400319 10 1 0 -1.483086 0.482997 2.381076 11 1 0 -0.465637 1.577111 1.337116 12 6 0 -1.465239 0.038007 0.335466 13 1 0 -2.115160 -0.813701 0.437728 14 6 0 -0.921877 0.301430 -1.046143 15 1 0 -0.728615 1.359547 -1.180337 16 1 0 -1.640968 -0.002767 -1.799072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084680 0.000000 3 H 1.083960 1.752461 0.000000 4 C 1.507805 2.142148 2.141668 0.000000 5 H 2.206652 2.426053 3.043622 1.076225 0.000000 6 C 2.492329 3.323276 2.684997 1.316344 2.073648 7 H 2.741428 3.703124 2.540491 2.090776 3.040691 8 H 3.477606 4.211242 3.744496 2.093527 2.420237 9 C 3.317646 4.273343 3.676333 3.199421 3.782018 10 H 4.231331 5.241985 4.416529 4.027057 4.662808 11 H 3.443888 4.275484 4.053610 3.008688 3.297597 12 C 2.528375 3.452903 2.748539 3.007109 3.744933 13 H 3.069796 3.983144 2.915738 3.744923 4.612774 14 C 1.565551 2.171934 2.172275 2.528372 3.069802 15 H 2.172274 2.498236 3.055547 2.748535 2.915746 16 H 2.171934 2.453038 2.498237 3.452901 3.983149 6 7 8 9 10 6 C 0.000000 7 H 1.072654 0.000000 8 H 1.073880 1.822673 0.000000 9 C 3.078023 3.016754 3.599255 0.000000 10 H 3.599255 3.326184 3.974161 1.073880 0.000000 11 H 3.016770 3.308179 3.326200 1.072654 1.822674 12 C 3.199402 3.008655 4.027040 1.316344 2.093526 13 H 3.781990 3.297552 4.662780 2.073647 2.420236 14 C 3.317630 3.443866 4.231317 2.492330 3.477607 15 H 3.676314 4.053584 4.416511 2.684993 3.744493 16 H 4.273331 4.275465 5.241973 3.323273 4.211238 11 12 13 14 15 11 H 0.000000 12 C 2.090776 0.000000 13 H 3.040691 1.076225 0.000000 14 C 2.741430 1.507805 2.206652 0.000000 15 H 2.540484 2.141668 3.043624 1.083960 0.000000 16 H 3.703119 2.142148 2.426055 1.084680 1.752461 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): 4.7188530 3.2038753 2.1669406 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 225.6699295852 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000008 -0.000003 -0.000035 Rot= 1.000000 0.000001 0.000000 0.000005 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) = -231.685283576 A.U. after 9 cycles NFock= 9 Conv=0.97D-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= 4.32D-02 4.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.98D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000450498 -0.000950516 0.001305212 2 1 -0.000102309 -0.000280970 0.000098544 3 1 -0.000124331 -0.000003168 0.000286222 4 6 0.001414112 -0.000639805 -0.000661561 5 1 -0.000005294 -0.000029410 -0.000167287 6 6 0.005523601 -0.001389060 -0.001798476 7 1 0.000599609 -0.000141930 -0.000046803 8 1 0.000595873 -0.000156175 -0.000368024 9 6 -0.005812930 0.001283530 0.000482885 10 1 -0.000699910 0.000118269 -0.000104739 11 1 -0.000568770 0.000153136 0.000186736 12 6 -0.001581865 0.000578820 -0.000099869 13 1 -0.000066015 0.000003462 -0.000156561 14 6 0.000921859 0.001122258 0.000836800 15 1 0.000232238 0.000042469 0.000204042 16 1 0.000124631 0.000289089 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005812930 RMS 0.001329965 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 = 0.000000344 at pt 69 Maximum DWI gradient std dev = 0.008274519 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 6.32349 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408348 -0.492099 -1.269939 2 1 0 0.734023 -0.341405 -2.293656 3 1 0 0.206754 -1.549056 -1.138478 4 6 0 1.478155 -0.038353 -0.308897 5 1 0 2.076044 0.799293 -0.623996 6 6 0 1.655109 -0.554949 0.888780 7 1 0 1.066104 -1.379521 1.241168 8 1 0 2.391760 -0.172018 1.569830 9 6 0 -1.150631 0.738597 1.402797 10 1 0 -1.522523 0.488444 2.378625 11 1 0 -0.496258 1.586977 1.347387 12 6 0 -1.472538 0.040391 0.334388 13 1 0 -2.118976 -0.814942 0.428901 14 6 0 -0.917339 0.306814 -1.042110 15 1 0 -0.714751 1.364133 -1.169060 16 1 0 -1.635337 0.013313 -1.800466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084790 0.000000 3 H 1.084012 1.752389 0.000000 4 C 1.507971 2.141224 2.141703 0.000000 5 H 2.205934 2.426927 3.045272 1.076294 0.000000 6 C 2.493678 3.319924 2.682491 1.316287 2.073559 7 H 2.743322 3.699045 2.535733 2.090746 3.040731 8 H 3.478600 4.207529 3.742381 2.093359 2.419916 9 C 3.329946 4.287433 3.678849 3.231728 3.810906 10 H 4.242846 5.254603 4.417218 4.062555 4.697025 11 H 3.462840 4.299935 4.063060 3.046848 3.335197 12 C 2.528862 3.452723 2.741477 3.021028 3.753248 13 H 3.062295 3.971921 2.899072 3.753237 4.616551 14 C 1.564485 2.171071 2.171894 2.528860 3.062302 15 H 2.171894 2.504500 3.055614 2.741475 2.899082 16 H 2.171071 2.446003 2.504501 3.452722 3.971926 6 7 8 9 10 6 C 0.000000 7 H 1.072858 0.000000 8 H 1.073834 1.823032 0.000000 9 C 3.132036 3.070254 3.661373 0.000000 10 H 3.661373 3.388818 4.051169 1.073834 0.000000 11 H 3.070269 3.354455 3.388834 1.072858 1.823032 12 C 3.231711 3.046818 4.062540 1.316287 2.093359 13 H 3.810880 3.335155 4.697000 2.073559 2.419916 14 C 3.329934 3.462821 4.242835 2.493678 3.478601 15 H 3.678833 4.063038 4.417203 2.682487 3.742378 16 H 4.287424 4.299919 5.254594 3.319920 4.207526 11 12 13 14 15 11 H 0.000000 12 C 2.090746 0.000000 13 H 3.040731 1.076294 0.000000 14 C 2.743323 1.507971 2.205933 0.000000 15 H 2.535725 2.141703 3.045274 1.084012 0.000000 16 H 3.699040 2.141224 2.426930 1.084790 1.752389 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): 4.7423817 3.1447997 2.1459190 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 225.2248162703 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000003 -0.000001 -0.000012 Rot= 1.000000 -0.000002 -0.000001 -0.000009 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) = -231.686183276 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000425803 -0.000920011 0.001193909 2 1 -0.000097694 -0.000266730 0.000101655 3 1 -0.000115528 0.000007199 0.000266153 4 6 0.001185521 -0.000588452 -0.000558442 5 1 -0.000028080 -0.000022445 -0.000138520 6 6 0.004800994 -0.001162724 -0.001631573 7 1 0.000544249 -0.000125031 -0.000052989 8 1 0.000505163 -0.000117032 -0.000325992 9 6 -0.005079551 0.001061167 0.000365286 10 1 -0.000598697 0.000082962 -0.000098998 11 1 -0.000520513 0.000133651 0.000160668 12 6 -0.001329488 0.000536128 -0.000095046 13 1 -0.000033087 0.000000194 -0.000139240 14 6 0.000854072 0.001076003 0.000752056 15 1 0.000216224 0.000029471 0.000191314 16 1 0.000122217 0.000275649 0.000009760 ------------------------------------------------------------------- Cartesian Forces: Max 0.005079551 RMS 0.001163054 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 = 0.000000300 at pt 69 Maximum DWI gradient std dev = 0.009727560 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 = 0.31831 NET REACTION COORDINATE UP TO THIS POINT = 6.64180 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405938 -0.497018 -1.263339 2 1 0 0.728630 -0.358360 -2.289806 3 1 0 0.198486 -1.551473 -1.120965 4 6 0 1.484087 -0.041195 -0.312505 5 1 0 2.074555 0.799620 -0.633349 6 6 0 1.680557 -0.561331 0.880527 7 1 0 1.099375 -1.389233 1.238622 8 1 0 2.425785 -0.177993 1.551882 9 6 0 -1.177397 0.744498 1.405054 10 1 0 -1.561111 0.492756 2.375838 11 1 0 -0.527858 1.597297 1.357516 12 6 0 -1.479527 0.042849 0.333198 13 1 0 -2.121517 -0.816734 0.419949 14 6 0 -0.912560 0.312596 -1.037951 15 1 0 -0.700015 1.368905 -1.157189 16 1 0 -1.629400 0.030464 -1.801845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084892 0.000000 3 H 1.084058 1.752359 0.000000 4 C 1.508067 2.140334 2.141803 0.000000 5 H 2.205094 2.428226 3.047136 1.076365 0.000000 6 C 2.494985 3.316380 2.680091 1.316232 2.073461 7 H 2.745307 3.694585 2.530924 2.090744 3.040778 8 H 3.479516 4.203741 3.740511 2.093191 2.419571 9 C 3.341950 4.301305 3.680396 3.263560 3.838400 10 H 4.253533 5.266455 4.416185 4.097014 4.729422 11 H 3.482386 4.325080 4.072493 3.085701 3.372296 12 C 2.528906 3.452112 2.733529 3.034305 3.760108 13 H 3.053474 3.959320 2.880395 3.760098 4.618339 14 C 1.563558 2.170444 2.171651 2.528905 3.053482 15 H 2.171651 2.511432 3.055687 2.733528 2.880405 16 H 2.170444 2.439179 2.511432 3.452111 3.959326 6 7 8 9 10 6 C 0.000000 7 H 1.073046 0.000000 8 H 1.073793 1.823349 0.000000 9 C 3.185627 3.124772 3.722294 0.000000 10 H 3.722293 3.451569 4.126033 1.073793 0.000000 11 H 3.124786 3.403143 3.451585 1.073046 1.823349 12 C 3.263546 3.085674 4.097002 1.316232 2.093191 13 H 3.838376 3.372258 4.729400 2.073461 2.419571 14 C 3.341940 3.482369 4.253524 2.494985 3.479516 15 H 3.680383 4.072474 4.416173 2.680087 3.740508 16 H 4.301297 4.325066 5.266447 3.316377 4.203738 11 12 13 14 15 11 H 0.000000 12 C 2.090744 0.000000 13 H 3.040778 1.076365 0.000000 14 C 2.745308 1.508067 2.205093 0.000000 15 H 2.530917 2.141802 3.047138 1.084058 0.000000 16 H 3.694580 2.140333 2.428229 1.084893 1.752359 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): 4.7671959 3.0878775 2.1256110 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 224.8015830285 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000002 0.000001 0.000008 Rot= 1.000000 -0.000005 -0.000002 -0.000022 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=4723849. 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) = -231.686971477 A.U. after 9 cycles NFock= 9 Conv=0.59D-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=4700076. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.84D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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= 100147 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 -0.000393520 -0.000861081 0.001079537 2 1 -0.000092281 -0.000246374 0.000103697 3 1 -0.000103558 0.000017800 0.000242257 4 6 0.000990619 -0.000535534 -0.000457065 5 1 -0.000044015 -0.000018875 -0.000111378 6 6 0.004161091 -0.000983931 -0.001479562 7 1 0.000491279 -0.000108131 -0.000058889 8 1 0.000427481 -0.000089131 -0.000288995 9 6 -0.004429064 0.000886266 0.000261613 10 1 -0.000511789 0.000058428 -0.000094037 11 1 -0.000474307 0.000114289 0.000135852 12 6 -0.001108386 0.000492746 -0.000077496 13 1 -0.000007169 0.000000260 -0.000121032 14 6 0.000779043 0.001001469 0.000672041 15 1 0.000195740 0.000015766 0.000176514 16 1 0.000118837 0.000256033 0.000016945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429064 RMS 0.001014583 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 = 0.000000263 at pt 69 Maximum DWI gradient std dev = 0.011634699 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 = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 6.96012 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403425 -0.502168 -1.256510 2 1 0 0.723051 -0.375985 -2.285643 3 1 0 0.189899 -1.553856 -1.102798 4 6 0 1.489717 -0.044089 -0.316021 5 1 0 2.071994 0.800453 -0.642236 6 6 0 1.705829 -0.567609 0.872062 7 1 0 1.133364 -1.399460 1.235522 8 1 0 2.458997 -0.183180 1.533806 9 6 0 -1.204090 0.750258 1.407064 10 1 0 -1.598988 0.496245 2.372716 11 1 0 -0.560359 1.608064 1.367370 12 6 0 -1.486204 0.045363 0.331958 13 1 0 -2.122875 -0.818993 0.411045 14 6 0 -0.907601 0.318637 -1.033664 15 1 0 -0.684715 1.373732 -1.144859 16 1 0 -1.623186 0.048321 -1.803122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084987 0.000000 3 H 1.084098 1.752357 0.000000 4 C 1.508106 2.139472 2.141947 0.000000 5 H 2.204150 2.429905 3.049127 1.076437 0.000000 6 C 2.496268 3.312653 2.677835 1.316176 2.073348 7 H 2.747392 3.689777 2.526203 2.090766 3.040826 8 H 3.480372 4.199865 3.738882 2.093015 2.419187 9 C 3.353700 4.314902 3.681244 3.294936 3.864567 10 H 4.263539 5.277590 4.413868 4.130541 4.760104 11 H 3.502386 4.350643 4.081955 3.125097 3.408818 12 C 2.528580 3.451112 2.724949 3.046963 3.765633 13 H 3.043569 3.945590 2.860187 3.765624 4.618326 14 C 1.562745 2.170018 2.171524 2.528579 3.043576 15 H 2.171524 2.518869 3.055731 2.724948 2.860196 16 H 2.170018 2.432631 2.518869 3.451112 3.945595 6 7 8 9 10 6 C 0.000000 7 H 1.073217 0.000000 8 H 1.073756 1.823626 0.000000 9 C 3.238924 3.180316 3.782271 0.000000 10 H 3.782270 3.514635 4.199123 1.073756 0.000000 11 H 3.180329 3.454169 3.514651 1.073217 1.823626 12 C 3.294924 3.125073 4.130530 1.316176 2.093015 13 H 3.864545 3.408783 4.760085 2.073348 2.419187 14 C 3.353691 3.502371 4.263532 2.496269 3.480372 15 H 3.681233 4.081938 4.413858 2.677831 3.738879 16 H 4.314895 4.350632 5.277584 3.312650 4.199863 11 12 13 14 15 11 H 0.000000 12 C 2.090766 0.000000 13 H 3.040826 1.076437 0.000000 14 C 2.747393 1.508106 2.204150 0.000000 15 H 2.526197 2.141947 3.049128 1.084098 0.000000 16 H 3.689773 2.139471 2.429908 1.084987 1.752357 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): 4.7933367 3.0328773 2.1059276 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 224.3979815912 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000005 0.000002 0.000023 Rot= 1.000000 -0.000008 -0.000003 -0.000035 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=4723739. 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) = -231.687659499 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=4699936. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.78D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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= 100147 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 -0.000352029 -0.000777884 0.000963902 2 1 -0.000085811 -0.000220675 0.000103831 3 1 -0.000089072 0.000027313 0.000215271 4 6 0.000830156 -0.000481810 -0.000359308 5 1 -0.000053355 -0.000017777 -0.000086029 6 6 0.003591691 -0.000844628 -0.001340517 7 1 0.000440108 -0.000091844 -0.000064438 8 1 0.000360538 -0.000070455 -0.000256017 9 6 -0.003849323 0.000750755 0.000169731 10 1 -0.000436614 0.000042755 -0.000089596 11 1 -0.000429611 0.000095647 0.000112002 12 6 -0.000920049 0.000449163 -0.000048702 13 1 0.000011929 0.000002714 -0.000102052 14 6 0.000695918 0.000903089 0.000598418 15 1 0.000171644 0.000002752 0.000159831 16 1 0.000113878 0.000230885 0.000023673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849323 RMS 0.000881711 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.013941567 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 = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 7.27844 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400884 -0.507389 -1.249501 2 1 0 0.717356 -0.393836 -2.281168 3 1 0 0.181256 -1.556108 -1.084290 4 6 0 1.495102 -0.047003 -0.319393 5 1 0 2.068572 0.801737 -0.650514 6 6 0 1.730958 -0.573923 0.863355 7 1 0 1.167950 -1.410248 1.231744 8 1 0 2.491540 -0.187943 1.515594 9 6 0 -1.230754 0.756013 1.408792 10 1 0 -1.636300 0.499271 2.369259 11 1 0 -0.593703 1.619302 1.376781 12 6 0 -1.492599 0.047909 0.330742 13 1 0 -2.123181 -0.821632 0.402394 14 6 0 -0.902543 0.324774 -1.029239 15 1 0 -0.669217 1.378479 -1.132228 16 1 0 -1.616744 0.066443 -1.804202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085074 0.000000 3 H 1.084132 1.752369 0.000000 4 C 1.508101 2.138631 2.142115 0.000000 5 H 2.203129 2.431915 3.051157 1.076508 0.000000 6 C 2.497535 3.308753 2.675740 1.316118 2.073217 7 H 2.749567 3.684654 2.521677 2.090811 3.040871 8 H 3.481183 4.195893 3.737470 2.092828 2.418759 9 C 3.365256 4.328174 3.681730 3.325921 3.889522 10 H 4.273044 5.288082 4.410793 4.163285 4.789216 11 H 3.522694 4.376322 4.091536 3.164915 3.444713 12 C 2.528004 3.449799 2.716060 3.059092 3.770021 13 H 3.032888 3.931052 2.839035 3.770013 4.616789 14 C 1.562029 2.169747 2.171490 2.528003 3.032895 15 H 2.171490 2.526608 3.055717 2.716060 2.839044 16 H 2.169747 2.426392 2.526608 3.449799 3.931057 6 7 8 9 10 6 C 0.000000 7 H 1.073372 0.000000 8 H 1.073723 1.823867 0.000000 9 C 3.292107 3.236945 3.841605 0.000000 10 H 3.841603 3.578271 4.270839 1.073723 0.000000 11 H 3.236957 3.507510 3.578285 1.073372 1.823867 12 C 3.325910 3.164893 4.163276 1.316118 2.092828 13 H 3.889503 3.444682 4.789199 2.073217 2.418759 14 C 3.365248 3.522681 4.273038 2.497536 3.481183 15 H 3.681721 4.091521 4.410785 2.675737 3.737468 16 H 4.328168 4.376311 5.288077 3.308750 4.195891 11 12 13 14 15 11 H 0.000000 12 C 2.090811 0.000000 13 H 3.040871 1.076508 0.000000 14 C 2.749567 1.508101 2.203129 0.000000 15 H 2.521671 2.142114 3.051158 1.084132 0.000000 16 H 3.684650 2.138631 2.431917 1.085074 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8208850 2.9794911 2.0867425 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 224.0107499774 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000007 0.000003 0.000032 Rot= 1.000000 -0.000010 -0.000004 -0.000047 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=4723623. 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) = -231.688256702 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=4699776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.71D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.22D-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= 100147 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 -0.000302076 -0.000676508 0.000848643 2 1 -0.000078066 -0.000190971 0.000101386 3 1 -0.000073043 0.000034544 0.000186272 4 6 0.000700500 -0.000427477 -0.000265964 5 1 -0.000057067 -0.000018046 -0.000062465 6 6 0.003082152 -0.000737258 -0.001212677 7 1 0.000390553 -0.000076816 -0.000069590 8 1 0.000302466 -0.000058873 -0.000226094 9 6 -0.003329672 0.000647081 0.000087926 10 1 -0.000371005 0.000033920 -0.000085267 11 1 -0.000386261 0.000078370 0.000088993 12 6 -0.000761514 0.000405334 -0.000010918 13 1 0.000025125 0.000006434 -0.000082531 14 6 0.000605860 0.000787097 0.000531418 15 1 0.000145230 -0.000008262 0.000141640 16 1 0.000106820 0.000201431 0.000029229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329672 RMS 0.000762060 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 = 0.000000207 at pt 70 Maximum DWI gradient std dev = 0.016574890 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 = 0.31833 NET REACTION COORDINATE UP TO THIS POINT = 7.59677 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398406 -0.512511 -1.242365 2 1 0 0.711635 -0.411422 -2.276400 3 1 0 0.172851 -1.558143 -1.065788 4 6 0 1.500316 -0.049892 -0.322560 5 1 0 2.064494 0.803455 -0.658003 6 6 0 1.755980 -0.580440 0.854370 7 1 0 1.203026 -1.421703 1.227121 8 1 0 2.523543 -0.192676 1.497256 9 6 0 -1.257445 0.761921 1.410195 10 1 0 -1.673175 0.502230 2.365467 11 1 0 -0.627867 1.631087 1.385539 12 6 0 -1.498753 0.050457 0.329641 13 1 0 -2.122548 -0.824602 0.394243 14 6 0 -0.897486 0.330835 -1.024659 15 1 0 -0.653930 1.383019 -1.119470 16 1 0 -1.610147 0.084347 -1.804991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085154 0.000000 3 H 1.084159 1.752381 0.000000 4 C 1.508066 2.137805 2.142282 0.000000 5 H 2.202066 2.434206 3.053154 1.076578 0.000000 6 C 2.498784 3.304685 2.673801 1.316058 2.073070 7 H 2.751800 3.679237 2.517401 2.090874 3.040912 8 H 3.481958 4.191818 3.736235 2.092633 2.418294 9 C 3.376699 4.341082 3.682246 3.356594 3.913368 10 H 4.282243 5.298020 4.407547 4.195399 4.816875 11 H 3.543181 4.401807 4.101383 3.205067 3.479921 12 C 2.527321 3.448275 2.707227 3.070806 3.773484 13 H 3.021770 3.916075 2.817557 3.773476 4.614012 14 C 1.561398 2.169578 2.171532 2.527320 3.021776 15 H 2.171532 2.534418 3.055632 2.707227 2.817566 16 H 2.169578 2.420472 2.534418 3.448275 3.916080 6 7 8 9 10 6 C 0.000000 7 H 1.073510 0.000000 8 H 1.073693 1.824073 0.000000 9 C 3.345386 3.294791 3.900604 0.000000 10 H 3.900602 3.642785 4.341559 1.073693 0.000000 11 H 3.294802 3.563256 3.642798 1.073510 1.824073 12 C 3.356585 3.205049 4.195391 1.316058 2.092633 13 H 3.913351 3.479894 4.816859 2.073070 2.418294 14 C 3.376692 3.543169 4.282238 2.498784 3.481958 15 H 3.682239 4.101370 4.407540 2.673798 3.736233 16 H 4.341077 4.401798 5.298015 3.304682 4.191816 11 12 13 14 15 11 H 0.000000 12 C 2.090874 0.000000 13 H 3.040912 1.076578 0.000000 14 C 2.751800 1.508066 2.202066 0.000000 15 H 2.517397 2.142282 3.053155 1.084159 0.000000 16 H 3.679233 2.137805 2.434209 1.085154 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): 4.8499436 2.9273917 2.0679180 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 223.6361832837 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000007 0.000003 0.000033 Rot= 1.000000 -0.000013 -0.000005 -0.000058 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) = -231.688771103 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.66D-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= 1.29D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.64D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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= 100147 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 -0.000246241 -0.000564352 0.000735426 2 1 -0.000068971 -0.000159007 0.000095978 3 1 -0.000056634 0.000038635 0.000156542 4 6 0.000595417 -0.000372639 -0.000177033 5 1 -0.000056671 -0.000018691 -0.000040507 6 6 0.002623675 -0.000654761 -0.001094805 7 1 0.000342888 -0.000063500 -0.000074423 8 1 0.000251793 -0.000052248 -0.000198396 9 6 -0.002861387 0.000568175 0.000014718 10 1 -0.000313208 0.000029890 -0.000080596 11 1 -0.000344548 0.000062886 0.000066792 12 6 -0.000627120 0.000361154 0.000033241 13 1 0.000033911 0.000010418 -0.000062790 14 6 0.000511665 0.000660971 0.000470339 15 1 0.000118058 -0.000016272 0.000122476 16 1 0.000097373 0.000169340 0.000033038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861387 RMS 0.000653891 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 = 0.000000190 at pt 70 Maximum DWI gradient std dev = 0.019492063 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 = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 7.91509 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396092 -0.517358 -1.235166 2 1 0 0.706009 -0.428232 -2.271374 3 1 0 0.164988 -1.559893 -1.047658 4 6 0 1.505419 -0.052694 -0.325446 5 1 0 2.059911 0.805664 -0.664455 6 6 0 1.780927 -0.587350 0.845062 7 1 0 1.238524 -1.434015 1.221423 8 1 0 2.555091 -0.197783 1.478830 9 6 0 -1.284215 0.768167 1.411218 10 1 0 -1.709685 0.505530 2.361351 11 1 0 -0.662891 1.643570 1.393380 12 6 0 -1.504686 0.052957 0.328760 13 1 0 -2.121006 -0.827917 0.386885 14 6 0 -0.892542 0.336639 -1.019911 15 1 0 -0.639282 1.387239 -1.106774 16 1 0 -1.603502 0.101528 -1.805390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085228 0.000000 3 H 1.084180 1.752381 0.000000 4 C 1.508015 2.136989 2.142427 0.000000 5 H 2.200998 2.436747 3.055067 1.076646 0.000000 6 C 2.500003 3.300445 2.671982 1.315998 2.072912 7 H 2.754048 3.673527 2.513375 2.090953 3.040950 8 H 3.482697 4.187630 3.735115 2.092433 2.417805 9 C 3.388120 4.353602 3.683222 3.387016 3.936115 10 H 4.291332 5.307507 4.404738 4.226983 4.843081 11 H 3.563749 4.426813 4.111718 3.245496 3.514317 12 C 2.526674 3.446652 2.698819 3.082188 3.776162 13 H 3.010528 3.901039 2.796332 3.776155 4.610203 14 C 1.560841 2.169459 2.171630 2.526674 3.010533 15 H 2.171630 2.542054 3.055476 2.698819 2.796340 16 H 2.169459 2.414877 2.542053 3.446652 3.901043 6 7 8 9 10 6 C 0.000000 7 H 1.073634 0.000000 8 H 1.073664 1.824248 0.000000 9 C 3.398979 3.354078 3.959533 0.000000 10 H 3.959532 3.708532 4.411554 1.073664 0.000000 11 H 3.354088 3.621668 3.708544 1.073634 1.824248 12 C 3.387007 3.245480 4.226976 1.315998 2.092433 13 H 3.936100 3.514293 4.843068 2.072912 2.417805 14 C 3.388114 3.563740 4.291328 2.500003 3.482698 15 H 3.683216 4.111707 4.404732 2.671980 3.735113 16 H 4.353597 4.426805 5.307504 3.300443 4.187628 11 12 13 14 15 11 H 0.000000 12 C 2.090953 0.000000 13 H 3.040950 1.076646 0.000000 14 C 2.754048 1.508015 2.200998 0.000000 15 H 2.513371 2.142427 3.055068 1.084180 0.000000 16 H 3.673524 2.136989 2.436750 1.085228 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): 4.8806108 2.8762951 2.0493356 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 223.2708396470 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000006 0.000002 0.000025 Rot= 1.000000 -0.000015 -0.000006 -0.000070 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) = -231.689209989 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.64D-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= 1.29D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.58D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.22D-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= 100147 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 -0.000188221 -0.000449277 0.000625970 2 1 -0.000058639 -0.000126691 0.000087576 3 1 -0.000041026 0.000039186 0.000127387 4 6 0.000507930 -0.000317706 -0.000092006 5 1 -0.000053982 -0.000019179 -0.000019789 6 6 0.002209575 -0.000590642 -0.000986482 7 1 0.000297797 -0.000051938 -0.000079184 8 1 0.000207494 -0.000048573 -0.000172255 9 6 -0.002437994 0.000507453 -0.000051321 10 1 -0.000261946 0.000028750 -0.000075106 11 1 -0.000305202 0.000049235 0.000045463 12 6 -0.000510334 0.000316875 0.000081257 13 1 0.000040102 0.000014134 -0.000043179 14 6 0.000417147 0.000532608 0.000413981 15 1 0.000091735 -0.000020724 0.000102955 16 1 0.000085565 0.000136488 0.000034733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437994 RMS 0.000556163 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 = 0.000000177 at pt 70 Maximum DWI gradient std dev = 0.022751069 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 = 0.31831 NET REACTION COORDINATE UP TO THIS POINT = 8.23341 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394051 -0.521757 -1.227978 2 1 0 0.700637 -0.443744 -2.266144 3 1 0 0.157975 -1.561309 -1.030289 4 6 0 1.510435 -0.055319 -0.327945 5 1 0 2.054859 0.808532 -0.669518 6 6 0 1.805805 -0.594870 0.835386 7 1 0 1.274415 -1.447484 1.214342 8 1 0 2.586187 -0.203655 1.460408 9 6 0 -1.311096 0.774957 1.411790 10 1 0 -1.745809 0.509572 2.356932 11 1 0 -0.698889 1.656998 1.399970 12 6 0 -1.510373 0.055339 0.328215 13 1 0 -2.118438 -0.831686 0.380676 14 6 0 -0.887836 0.342008 -1.014992 15 1 0 -0.625710 1.391043 -1.094356 16 1 0 -1.596960 0.117464 -1.805305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085297 0.000000 3 H 1.084197 1.752363 0.000000 4 C 1.507958 2.136179 2.142531 0.000000 5 H 2.199961 2.439534 3.056873 1.076712 0.000000 6 C 2.501173 3.296017 2.670223 1.315940 2.072752 7 H 2.756255 3.667493 2.509535 2.091047 3.040991 8 H 3.483399 4.183316 3.734034 2.092236 2.417316 9 C 3.399614 4.365719 3.685114 3.417174 3.957604 10 H 4.300491 5.316648 4.402977 4.258027 4.867633 11 H 3.584355 4.451088 4.122848 3.286158 3.547648 12 C 2.526184 3.445047 2.691183 3.093230 3.778049 13 H 2.999404 3.886301 2.775829 3.778043 4.605392 14 C 1.560348 2.169339 2.171767 2.526184 2.999409 15 H 2.171767 2.549260 3.055266 2.691183 2.775835 16 H 2.169339 2.409622 2.549260 3.445047 3.886305 6 7 8 9 10 6 C 0.000000 7 H 1.073747 0.000000 8 H 1.073637 1.824391 0.000000 9 C 3.453077 3.415129 4.018565 0.000000 10 H 4.018563 3.775889 4.480919 1.073637 0.000000 11 H 3.415137 3.683232 3.775898 1.073747 1.824391 12 C 3.417167 3.286144 4.258021 1.315940 2.092236 13 H 3.957591 3.547628 4.867622 2.072752 2.417316 14 C 3.399609 3.584347 4.300487 2.501173 3.483399 15 H 3.685108 4.122839 4.402972 2.670222 3.734032 16 H 4.365716 4.451081 5.316644 3.296015 4.183314 11 12 13 14 15 11 H 0.000000 12 C 2.091047 0.000000 13 H 3.040991 1.076712 0.000000 14 C 2.756255 1.507958 2.199961 0.000000 15 H 2.509532 2.142531 3.056874 1.084197 0.000000 16 H 3.667490 2.136179 2.439536 1.085297 1.752363 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): 4.9129479 2.8260216 2.0309264 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 222.9122520739 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= 0.000002 0.000001 0.000010 Rot= 1.000000 -0.000018 -0.000007 -0.000084 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) = -231.689580460 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.52D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000132119 -0.000338496 0.000522056 2 1 -0.000047372 -0.000095805 0.000076447 3 1 -0.000027258 0.000036259 0.000099962 4 6 0.000432076 -0.000263789 -0.000010071 5 1 -0.000050795 -0.000019671 0.000000182 6 6 0.001835378 -0.000539149 -0.000888186 7 1 0.000256293 -0.000041499 -0.000084359 8 1 0.000168976 -0.000046140 -0.000147251 9 6 -0.002055441 0.000459009 -0.000111609 10 1 -0.000216450 0.000028858 -0.000068412 11 1 -0.000269325 0.000036753 0.000025090 12 6 -0.000405440 0.000273521 0.000131200 13 1 0.000045529 0.000017759 -0.000024031 14 6 0.000326539 0.000409265 0.000361135 15 1 0.000067688 -0.000021540 0.000083687 16 1 0.000071721 0.000104665 0.000034159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055441 RMS 0.000468517 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 = 0.000000176 at pt 37 Maximum DWI gradient std dev = 0.026632567 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 8.55169 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392388 -0.525536 -1.220902 2 1 0 0.695723 -0.457421 -2.260789 3 1 0 0.152107 -1.562365 -1.014107 4 6 0 1.515325 -0.057653 -0.329912 5 1 0 2.049224 0.812343 -0.672704 6 6 0 1.830575 -0.603234 0.825300 7 1 0 1.310714 -1.462519 1.205475 8 1 0 2.616718 -0.210656 1.442147 9 6 0 -1.338080 0.782516 1.411822 10 1 0 -1.781390 0.514735 2.352251 11 1 0 -0.736055 1.671716 1.404892 12 6 0 -1.515713 0.057509 0.328139 13 1 0 -2.114525 -0.836123 0.376048 14 6 0 -0.883499 0.346760 -1.009920 15 1 0 -0.613664 1.394348 -1.082468 16 1 0 -1.590719 0.131625 -1.804636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085365 0.000000 3 H 1.084211 1.752323 0.000000 4 C 1.507900 2.135380 2.142579 0.000000 5 H 2.198987 2.442597 3.058569 1.076777 0.000000 6 C 2.502271 3.291367 2.668446 1.315887 2.072603 7 H 2.758363 3.661069 2.505770 2.091155 3.041045 8 H 3.484052 4.178857 3.732908 2.092049 2.416852 9 C 3.411268 4.377427 3.688394 3.446946 3.977432 10 H 4.309860 5.325534 4.402853 4.288351 4.890044 11 H 3.605009 4.474419 4.135174 3.327007 3.579484 12 C 2.525929 3.443566 2.684630 3.103785 3.778920 13 H 2.988532 3.872185 2.756371 3.778916 4.599362 14 C 1.559905 2.169175 2.171925 2.525929 2.988536 15 H 2.171925 2.555774 3.055033 2.684630 2.756376 16 H 2.169175 2.404759 2.555774 3.443566 3.872188 6 7 8 9 10 6 C 0.000000 7 H 1.073853 0.000000 8 H 1.073609 1.824506 0.000000 9 C 3.507804 3.478343 4.077712 0.000000 10 H 4.077711 3.845222 4.549487 1.073609 0.000000 11 H 3.478350 3.748662 3.845231 1.073853 1.824506 12 C 3.446940 3.326995 4.288346 1.315887 2.092049 13 H 3.977421 3.579467 4.890034 2.072603 2.416852 14 C 3.411264 3.605002 4.309857 2.502271 3.484052 15 H 3.688390 4.135167 4.402849 2.668445 3.732907 16 H 4.377424 4.474414 5.325531 3.291366 4.178856 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 3.041045 1.076777 0.000000 14 C 2.758363 1.507900 2.198987 0.000000 15 H 2.505767 2.142579 3.058570 1.084211 0.000000 16 H 3.661066 2.135380 2.442599 1.085365 1.752323 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): 4.9469379 2.7765490 2.0126977 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 222.5595556823 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000003 -0.000001 -0.000012 Rot= 1.000000 -0.000022 -0.000008 -0.000101 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) = -231.689889828 A.U. after 9 cycles NFock= 9 Conv=0.99D-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=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= 4.28D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.46D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 -0.000081587 -0.000237780 0.000425440 2 1 -0.000035642 -0.000067780 0.000063124 3 1 -0.000016067 0.000030351 0.000075144 4 6 0.000364435 -0.000212750 0.000069526 5 1 -0.000048671 -0.000021298 0.000020055 6 6 0.001498670 -0.000495456 -0.000801339 7 1 0.000219579 -0.000030701 -0.000090673 8 1 0.000136101 -0.000043685 -0.000123175 9 6 -0.001711974 0.000417790 -0.000167694 10 1 -0.000176466 0.000028991 -0.000060188 11 1 -0.000238259 0.000023897 0.000005749 12 6 -0.000309075 0.000232928 0.000182041 13 1 0.000051843 0.000022454 -0.000005586 14 6 0.000243697 0.000296788 0.000310971 15 1 0.000046969 -0.000019101 0.000065226 16 1 0.000056446 0.000075350 0.000031377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711974 RMS 0.000391235 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 = 0.000000185 at pt 41 Maximum DWI gradient std dev = 0.031914985 at pt 144 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 = 0.31824 NET REACTION COORDINATE UP TO THIS POINT = 8.86994 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391207 -0.528526 -1.214068 2 1 0 0.691522 -0.468708 -2.255412 3 1 0 0.147670 -1.563050 -0.999598 4 6 0 1.519976 -0.059550 -0.331152 5 1 0 2.042730 0.817493 -0.673372 6 6 0 1.855132 -0.612680 0.814776 7 1 0 1.347445 -1.479613 1.194331 8 1 0 2.646431 -0.219098 1.424296 9 6 0 -1.365088 0.791069 1.411207 10 1 0 -1.816105 0.521356 2.347376 11 1 0 -0.774632 1.688137 1.407641 12 6 0 -1.520518 0.059350 0.328680 13 1 0 -2.108735 -0.841527 0.373521 14 6 0 -0.879674 0.350713 -1.004745 15 1 0 -0.603602 1.397081 -1.071426 16 1 0 -1.585038 0.143450 -1.803287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085434 0.000000 3 H 1.084227 1.752264 0.000000 4 C 1.507846 2.134601 2.142559 0.000000 5 H 2.198101 2.446002 3.060173 1.076843 0.000000 6 C 2.503271 3.286453 2.666567 1.315840 2.072480 7 H 2.760316 3.654162 2.501949 2.091279 3.041124 8 H 3.484644 4.174233 3.731658 2.091878 2.416441 9 C 3.423152 4.388711 3.693548 3.476056 3.994921 10 H 4.319532 5.334237 4.404929 4.317569 4.909504 11 H 3.625759 4.496615 4.149176 3.367943 3.609178 12 C 2.525938 3.442311 2.679432 3.113538 3.778310 13 H 2.977938 3.858980 2.738141 3.778306 4.591622 14 C 1.559491 2.168934 2.172085 2.525938 2.977941 15 H 2.172085 2.561315 3.054823 2.679433 2.738145 16 H 2.168934 2.400392 2.561315 3.442311 3.858982 6 7 8 9 10 6 C 0.000000 7 H 1.073956 0.000000 8 H 1.073581 1.824595 0.000000 9 C 3.563153 3.544132 4.136773 0.000000 10 H 4.136772 3.916815 4.616771 1.073581 0.000000 11 H 3.544137 3.818816 3.916822 1.073956 1.824595 12 C 3.476050 3.367933 4.317565 1.315840 2.091878 13 H 3.994912 3.609164 4.909496 2.072480 2.416441 14 C 3.423149 3.625754 4.319530 2.503271 3.484644 15 H 3.693544 4.149170 4.404926 2.666567 3.731658 16 H 4.388708 4.496611 5.334235 3.286451 4.174232 11 12 13 14 15 11 H 0.000000 12 C 2.091279 0.000000 13 H 3.041124 1.076843 0.000000 14 C 2.760316 1.507846 2.198101 0.000000 15 H 2.501947 2.142558 3.060174 1.084227 0.000000 16 H 3.654159 2.134601 2.446003 1.085434 1.752265 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): 4.9824369 2.7280547 1.9947505 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 222.2139155980 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000009 -0.000003 -0.000042 Rot= 1.000000 -0.000027 -0.000010 -0.000122 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) = -231.690145869 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=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= 4.29D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.39D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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= 100147 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 -0.000039278 -0.000150942 0.000337808 2 1 -0.000024074 -0.000043577 0.000048409 3 1 -0.000007759 0.000022385 0.000053501 4 6 0.000304778 -0.000166971 0.000147054 5 1 -0.000048856 -0.000026276 0.000040568 6 6 0.001198763 -0.000455953 -0.000727914 7 1 0.000188980 -0.000017061 -0.000099095 8 1 0.000108996 -0.000040547 -0.000100061 9 6 -0.001407656 0.000379890 -0.000221085 10 1 -0.000142099 0.000028497 -0.000050318 11 1 -0.000213536 0.000008129 -0.000012493 12 6 -0.000221006 0.000197485 0.000233559 13 1 0.000060407 0.000030479 0.000011958 14 6 0.000171606 0.000199109 0.000263315 15 1 0.000030125 -0.000014242 0.000048094 16 1 0.000040609 0.000049594 0.000026700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407656 RMS 0.000325185 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 = 0.000000175 at pt 47 Maximum DWI gradient std dev = 0.040332500 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 = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 9.18811 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390597 -0.530565 -1.207645 2 1 0 0.688331 -0.477028 -2.250149 3 1 0 0.144920 -1.563372 -0.987315 4 6 0 1.524205 -0.060855 -0.331433 5 1 0 2.034988 0.824412 -0.670765 6 6 0 1.879274 -0.623410 0.803817 7 1 0 1.384581 -1.499244 1.180383 8 1 0 2.674921 -0.229216 1.407197 9 6 0 -1.391944 0.800811 1.409835 10 1 0 -1.849453 0.529706 2.342411 11 1 0 -0.814833 1.706651 1.407662 12 6 0 -1.524520 0.060739 0.329995 13 1 0 -2.100386 -0.848223 0.373676 14 6 0 -0.876508 0.353683 -0.999556 15 1 0 -0.595988 1.399173 -1.061618 16 1 0 -1.580221 0.152361 -1.801168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085507 0.000000 3 H 1.084247 1.752195 0.000000 4 C 1.507794 2.133859 2.142467 0.000000 5 H 2.197322 2.449833 3.061710 1.076913 0.000000 6 C 2.504149 3.281232 2.664520 1.315803 2.072397 7 H 2.762068 3.646675 2.497956 2.091422 3.041242 8 H 3.485161 4.169428 3.730223 2.091728 2.416107 9 C 3.435290 4.399533 3.701032 3.504056 4.009154 10 H 4.329538 5.342795 4.409713 4.345086 4.924932 11 H 3.646646 4.517470 4.165343 3.408757 3.635888 12 C 2.526193 3.441372 2.675831 3.122018 3.775554 13 H 2.967572 3.846971 2.721237 3.775551 4.581472 14 C 1.559086 2.168590 2.172225 2.526193 2.967574 15 H 2.172225 2.565582 3.054691 2.675831 2.721241 16 H 2.168590 2.396673 2.565581 3.441372 3.846973 6 7 8 9 10 6 C 0.000000 7 H 1.074061 0.000000 8 H 1.073550 1.824662 0.000000 9 C 3.618913 3.612755 4.195278 0.000000 10 H 4.195277 3.990730 4.681939 1.073550 0.000000 11 H 3.612759 3.894463 3.990735 1.074061 1.824662 12 C 3.504052 3.408750 4.345083 1.315803 2.091728 13 H 4.009147 3.635877 4.924926 2.072397 2.416107 14 C 3.435287 3.646642 4.329535 2.504149 3.485161 15 H 3.701029 4.165338 4.409710 2.664519 3.730222 16 H 4.399532 4.517466 5.342794 3.281230 4.169427 11 12 13 14 15 11 H 0.000000 12 C 2.091422 0.000000 13 H 3.041242 1.076913 0.000000 14 C 2.762069 1.507794 2.197322 0.000000 15 H 2.497955 2.142467 3.061710 1.084247 0.000000 16 H 3.646673 2.133859 2.449834 1.085507 1.752195 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): 5.0191261 2.6809404 1.9772845 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 221.8786699922 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000017 -0.000006 -0.000077 Rot= 1.000000 -0.000033 -0.000012 -0.000149 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) = -231.690356918 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= 4.29D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 6.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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= 100147 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 -0.000006549 -0.000079980 0.000260615 2 1 -0.000013499 -0.000023705 0.000033586 3 1 -0.000002108 0.000013823 0.000035322 4 6 0.000255459 -0.000128751 0.000221523 5 1 -0.000052370 -0.000037690 0.000062391 6 6 0.000936301 -0.000418483 -0.000669510 7 1 0.000165841 0.000002623 -0.000110633 8 1 0.000087626 -0.000036769 -0.000078221 9 6 -0.001143687 0.000342976 -0.000272611 10 1 -0.000113452 0.000027368 -0.000039094 11 1 -0.000196681 -0.000013844 -0.000029499 12 6 -0.000143851 0.000169392 0.000285504 13 1 0.000072327 0.000044952 0.000028310 14 6 0.000112040 0.000118380 0.000218600 15 1 0.000017120 -0.000008358 0.000032865 16 1 0.000025483 0.000028067 0.000020853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143687 RMS 0.000271687 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 = 0.000000178 at pt 63 Maximum DWI gradient std dev = 0.055049992 at pt 193 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 = 0.31809 NET REACTION COORDINATE UP TO THIS POINT = 9.50621 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390626 -0.531519 -1.201827 2 1 0 0.686440 -0.481862 -2.245152 3 1 0 0.144048 -1.563349 -0.977817 4 6 0 1.527792 -0.061436 -0.330522 5 1 0 2.025606 0.833429 -0.664149 6 6 0 1.902705 -0.635521 0.792479 7 1 0 1.421967 -1.521704 1.163181 8 1 0 2.701673 -0.241109 1.391256 9 6 0 -1.418360 0.811835 1.407616 10 1 0 -1.880798 0.539927 2.337488 11 1 0 -0.856713 1.727473 1.404442 12 6 0 -1.527417 0.061571 0.332221 13 1 0 -2.088805 -0.856439 0.377058 14 6 0 -0.874138 0.355510 -0.994476 15 1 0 -0.591232 1.400564 -1.053469 16 1 0 -1.576580 0.157831 -1.798216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085588 0.000000 3 H 1.084276 1.752126 0.000000 4 C 1.507745 2.133177 2.142307 0.000000 5 H 2.196666 2.454166 3.063200 1.076991 0.000000 6 C 2.504886 3.275685 2.662271 1.315775 2.072362 7 H 2.763583 3.638545 2.493729 2.091585 3.041409 8 H 3.485592 4.164444 3.728575 2.091602 2.415862 9 C 3.447639 4.409824 3.711186 3.530373 4.019151 10 H 4.339828 5.351201 4.417580 4.370171 4.935175 11 H 3.667634 4.536741 4.184040 3.449081 3.658708 12 C 2.526647 3.440833 2.674015 3.128683 3.769945 13 H 2.957368 3.836441 2.705742 3.769943 4.568167 14 C 1.558667 2.168130 2.172326 2.526647 2.957370 15 H 2.172326 2.568284 3.054692 2.674016 2.705745 16 H 2.168130 2.393788 2.568283 3.440833 3.836442 6 7 8 9 10 6 C 0.000000 7 H 1.074174 0.000000 8 H 1.073520 1.824716 0.000000 9 C 3.674602 3.684101 4.252485 0.000000 10 H 4.252484 4.066641 4.743881 1.073520 0.000000 11 H 3.684104 3.975894 4.066645 1.074174 1.824716 12 C 3.530369 3.449075 4.370168 1.315775 2.091602 13 H 4.019145 3.658700 4.935170 2.072362 2.415862 14 C 3.447637 3.667630 4.339826 2.504886 3.485592 15 H 3.711184 4.184036 4.417578 2.662270 3.728574 16 H 4.409822 4.536738 5.351199 3.275685 4.164443 11 12 13 14 15 11 H 0.000000 12 C 2.091585 0.000000 13 H 3.041409 1.076991 0.000000 14 C 2.763583 1.507745 2.196666 0.000000 15 H 2.493728 2.142307 3.063201 1.084276 0.000000 16 H 3.638544 2.133176 2.454167 1.085588 1.752126 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): 5.0565027 2.6358052 1.9605754 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 221.5589636423 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000026 -0.000009 -0.000116 Rot= 1.000000 -0.000040 -0.000014 -0.000181 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=4723168. 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) = -231.690531693 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=4699174. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.58D-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 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000016511 -0.000025476 0.000194789 2 1 -0.000004925 -0.000008326 0.000020639 3 1 0.000001682 0.000006790 0.000020639 4 6 0.000219389 -0.000099477 0.000290025 5 1 -0.000059853 -0.000058506 0.000085602 6 6 0.000712813 -0.000382515 -0.000625954 7 1 0.000151076 0.000031295 -0.000125683 8 1 0.000071380 -0.000033141 -0.000058357 9 6 -0.000921362 0.000306594 -0.000321402 10 1 -0.000090286 0.000026258 -0.000027527 11 1 -0.000188595 -0.000044947 -0.000044789 12 6 -0.000081517 0.000149672 0.000336274 13 1 0.000088116 0.000068790 0.000042820 14 6 0.000065450 0.000055310 0.000177533 15 1 0.000007313 -0.000003515 0.000020223 16 1 0.000012808 0.000011194 0.000015169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921362 RMS 0.000231997 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 = 0.000000187 at pt 87 Maximum DWI gradient std dev = 0.080082990 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 = 0.31801 NET REACTION COORDINATE UP TO THIS POINT = 9.82422 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391309 -0.531331 -1.196776 2 1 0 0.686044 -0.482914 -2.240562 3 1 0 0.145100 -1.563018 -0.971509 4 6 0 1.530546 -0.061240 -0.328261 5 1 0 2.014345 0.844594 -0.653062 6 6 0 1.925091 -0.648929 0.780869 7 1 0 1.459291 -1.546890 1.142535 8 1 0 2.726197 -0.254679 1.376838 9 6 0 -1.443982 0.824064 1.404520 10 1 0 -1.909540 0.551961 2.332744 11 1 0 -0.900067 1.750463 1.397697 12 6 0 -1.528968 0.061814 0.335425 13 1 0 -2.073579 -0.866159 0.383987 14 6 0 -0.872644 0.356114 -0.989638 15 1 0 -0.589543 1.401231 -1.047329 16 1 0 -1.574340 0.159555 -1.794428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085680 0.000000 3 H 1.084317 1.752067 0.000000 4 C 1.507702 2.132578 2.142094 0.000000 5 H 2.196142 2.459028 3.064651 1.077076 0.000000 6 C 2.505473 3.269838 2.659841 1.315755 2.072374 7 H 2.764837 3.629779 2.489285 2.091763 3.041619 8 H 3.485933 4.159314 3.726734 2.091498 2.415705 9 C 3.460077 4.419483 3.724091 3.554450 4.024189 10 H 4.350281 5.359399 4.428631 4.392170 4.939388 11 H 3.688566 4.554190 4.205314 3.488420 3.676956 12 C 2.527237 3.440744 2.674072 3.133090 3.760974 13 H 2.947303 3.827617 2.691750 3.760972 4.551184 14 C 1.558218 2.167554 2.172372 2.527237 2.947305 15 H 2.172372 2.569228 3.054868 2.674072 2.691752 16 H 2.167554 2.391891 2.569228 3.440744 3.827618 6 7 8 9 10 6 C 0.000000 7 H 1.074293 0.000000 8 H 1.073491 1.824762 0.000000 9 C 3.729517 3.757533 4.307534 0.000000 10 H 4.307534 4.143766 4.801509 1.073491 0.000000 11 H 3.757535 4.062537 4.143769 1.074293 1.824762 12 C 3.554448 3.488416 4.392168 1.315755 2.091498 13 H 4.024185 3.676950 4.939384 2.072374 2.415704 14 C 3.460075 3.688564 4.350280 2.505473 3.485933 15 H 3.724090 4.205311 4.428630 2.659841 3.726734 16 H 4.419482 4.554188 5.359398 3.269837 4.159314 11 12 13 14 15 11 H 0.000000 12 C 2.091763 0.000000 13 H 3.041619 1.077076 0.000000 14 C 2.764837 1.507702 2.196142 0.000000 15 H 2.489285 2.142094 3.064651 1.084317 0.000000 16 H 3.629778 2.132578 2.459029 1.085680 1.752067 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): 5.0939873 2.5932972 1.9449007 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 221.2604372909 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000035 -0.000013 -0.000157 Rot= 1.000000 -0.000047 -0.000017 -0.000213 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) = -231.690678740 A.U. after 10 cycles NFock= 10 Conv=0.22D-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= 4.31D-02 4.58D-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 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 6.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000031018 0.000013106 0.000140539 2 1 0.000000690 0.000002721 0.000011938 3 1 0.000004753 0.000003569 0.000009255 4 6 0.000197305 -0.000079111 0.000347578 5 1 -0.000070930 -0.000089285 0.000108905 6 6 0.000529906 -0.000348745 -0.000594089 7 1 0.000144266 0.000069242 -0.000143016 8 1 0.000058819 -0.000030781 -0.000041510 9 6 -0.000740835 0.000271959 -0.000364064 10 1 -0.000071769 0.000026067 -0.000017318 11 1 -0.000188377 -0.000085290 -0.000057394 12 6 -0.000036755 0.000137557 0.000381717 13 1 0.000106872 0.000102361 0.000054398 14 6 0.000030924 0.000009442 0.000140847 15 1 -0.000000334 -0.000001960 0.000010817 16 1 0.000004447 -0.000000852 0.000011397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740835 RMS 0.000206109 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 = 0.000000203 at pt 105 Maximum DWI gradient std dev = 0.117484833 at pt 286 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 = 0.31798 NET REACTION COORDINATE UP TO THIS POINT = 10.14220 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392588 -0.530064 -1.192563 2 1 0 0.687151 -0.480293 -2.236441 3 1 0 0.147915 -1.562424 -0.968446 4 6 0 1.532381 -0.060339 -0.324641 5 1 0 2.001217 0.857578 -0.637527 6 6 0 1.946193 -0.663360 0.769113 7 1 0 1.496203 -1.574250 1.118613 8 1 0 2.748238 -0.269627 1.364116 9 6 0 -1.468535 0.837239 1.400602 10 1 0 -1.935366 0.565531 2.328275 11 1 0 -0.944486 1.775090 1.387513 12 6 0 -1.529094 0.061535 0.339571 13 1 0 -2.054740 -0.877063 0.394398 14 6 0 -0.872005 0.355546 -0.985136 15 1 0 -0.590801 1.401204 -1.043320 16 1 0 -1.573537 0.157629 -1.789876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085784 0.000000 3 H 1.084371 1.752026 0.000000 4 C 1.507666 2.132078 2.141843 0.000000 5 H 2.195746 2.464385 3.066047 1.077161 0.000000 6 C 2.505918 3.263748 2.657297 1.315740 2.072418 7 H 2.765831 3.620455 2.484720 2.091941 3.041851 8 H 3.486190 4.154092 3.724762 2.091414 2.415618 9 C 3.472435 4.428426 3.739476 3.575977 4.024123 10 H 4.360733 5.367306 4.442591 4.410776 4.937404 11 H 3.709217 4.569686 4.228815 3.526349 3.690499 12 C 2.527901 3.441098 2.675913 3.135069 3.748533 13 H 2.937391 3.820563 2.679319 3.748532 4.530413 14 C 1.557731 2.166877 2.172354 2.527901 2.937392 15 H 2.172354 2.568410 3.055225 2.675913 2.679320 16 H 2.166877 2.391041 2.568410 3.441098 3.820564 6 7 8 9 10 6 C 0.000000 7 H 1.074413 0.000000 8 H 1.073467 1.824803 0.000000 9 C 3.782981 3.832032 4.359778 0.000000 10 H 4.359777 4.221091 4.854198 1.073467 0.000000 11 H 3.832033 4.152992 4.221093 1.074413 1.824803 12 C 3.575975 3.526346 4.410775 1.315740 2.091414 13 H 4.024120 3.690495 4.937402 2.072418 2.415618 14 C 3.472434 3.709215 4.360733 2.505918 3.486190 15 H 3.739475 4.228814 4.442591 2.657297 3.724762 16 H 4.428425 4.569685 5.367305 3.263748 4.154091 11 12 13 14 15 11 H 0.000000 12 C 2.091941 0.000000 13 H 3.041851 1.077161 0.000000 14 C 2.765831 1.507666 2.195746 0.000000 15 H 2.484719 2.141843 3.066047 1.084371 0.000000 16 H 3.620454 2.132078 2.464386 1.085784 1.752026 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): 5.1311649 2.5538511 1.9304253 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 220.9871120994 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000043 -0.000016 -0.000196 Rot= 1.000000 -0.000053 -0.000019 -0.000242 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) = -231.690805598 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=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= 4.32D-02 4.58D-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 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.11D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000038986 0.000037610 0.000097465 2 1 0.000003054 0.000009939 0.000008840 3 1 0.000007955 0.000005192 0.000000802 4 6 0.000186575 -0.000066411 0.000389482 5 1 -0.000083624 -0.000126573 0.000129609 6 6 0.000387509 -0.000318089 -0.000568938 7 1 0.000143020 0.000112621 -0.000159634 8 1 0.000048369 -0.000030366 -0.000028596 9 6 -0.000600004 0.000240736 -0.000396308 10 1 -0.000056875 0.000027269 -0.000010046 11 1 -0.000192733 -0.000130708 -0.000066212 12 6 -0.000009091 0.000131018 0.000416716 13 1 0.000125796 0.000141918 0.000061984 14 6 0.000006531 -0.000021041 0.000109305 15 1 -0.000006716 -0.000004741 0.000004827 16 1 0.000001249 -0.000008373 0.000010705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600004 RMS 0.000191611 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 = 0.000000273 at pt 13 Maximum DWI gradient std dev = 0.164054223 at pt 282 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 = 0.31804 NET REACTION COORDINATE UP TO THIS POINT = 10.46024 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394344 -0.527899 -1.189123 2 1 0 0.689569 -0.474506 -2.232752 3 1 0 0.152157 -1.561616 -0.968282 4 6 0 1.533339 -0.058912 -0.319800 5 1 0 1.986456 0.871777 -0.618038 6 6 0 1.965980 -0.678446 0.757296 7 1 0 1.532477 -1.602967 1.091865 8 1 0 2.767894 -0.285551 1.352994 9 6 0 -1.491940 0.851007 1.395982 10 1 0 -1.958390 0.580229 2.324094 11 1 0 -0.989551 1.800605 1.374326 12 6 0 -1.527896 0.060893 0.344525 13 1 0 -2.032726 -0.888621 0.407855 14 6 0 -0.872092 0.353988 -0.980993 15 1 0 -0.594559 1.400572 -1.041280 16 1 0 -1.574000 0.152553 -1.784683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085896 0.000000 3 H 1.084434 1.752000 0.000000 4 C 1.507641 2.131679 2.141568 0.000000 5 H 2.195461 2.470162 3.067365 1.077238 0.000000 6 C 2.506242 3.257485 2.654725 1.315727 2.072475 7 H 2.766591 3.610678 2.480161 2.092105 3.042075 8 H 3.486378 4.148821 3.722734 2.091347 2.415578 9 C 3.484569 4.436630 3.756801 3.595021 4.019446 10 H 4.371042 5.374850 4.458885 4.426156 4.929803 11 H 3.729392 4.583294 4.253921 3.562701 3.699845 12 C 2.528588 3.441825 2.679286 3.134779 3.732925 13 H 2.927650 3.815127 2.668406 3.732924 4.506138 14 C 1.557210 2.166123 2.172277 2.528588 2.927650 15 H 2.172277 2.566030 3.055728 2.679286 2.668407 16 H 2.166123 2.391175 2.566030 3.441825 3.815127 6 7 8 9 10 6 C 0.000000 7 H 1.074523 0.000000 8 H 1.073447 1.824837 0.000000 9 C 3.834626 3.906606 4.409059 0.000000 10 H 4.409059 4.297777 4.902079 1.073447 0.000000 11 H 3.906607 4.245552 4.297778 1.074523 1.824837 12 C 3.595020 3.562699 4.426155 1.315727 2.091347 13 H 4.019444 3.699842 4.929801 2.072475 2.415578 14 C 3.484568 3.729391 4.371041 2.506242 3.486378 15 H 3.756800 4.253920 4.458884 2.654724 3.722734 16 H 4.436629 4.583294 5.374849 3.257484 4.148821 11 12 13 14 15 11 H 0.000000 12 C 2.092105 0.000000 13 H 3.042075 1.077238 0.000000 14 C 2.766591 1.507641 2.195461 0.000000 15 H 2.480160 2.141568 3.067365 1.084434 0.000000 16 H 3.610678 2.131679 2.470162 1.085896 1.752000 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): 5.1679979 2.5174888 1.9171260 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 220.7397318777 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000050 -0.000018 -0.000228 Rot= 1.000000 -0.000058 -0.000021 -0.000264 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) = -231.690918109 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=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= 4.33D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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= 100147 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 0.000042630 0.000051144 0.000064809 2 1 0.000002872 0.000014116 0.000010526 3 1 0.000011345 0.000010510 -0.000005149 4 6 0.000182852 -0.000059798 0.000414644 5 1 -0.000095106 -0.000164467 0.000145099 6 6 0.000281987 -0.000290684 -0.000546729 7 1 0.000143851 0.000155300 -0.000172364 8 1 0.000039232 -0.000031590 -0.000019767 9 6 -0.000493993 0.000213509 -0.000416295 10 1 -0.000044934 0.000029514 -0.000006136 11 1 -0.000197375 -0.000174777 -0.000070787 12 6 0.000005015 0.000128185 0.000438716 13 1 0.000141422 0.000181322 0.000065313 14 6 -0.000009954 -0.000039249 0.000083626 15 1 -0.000012101 -0.000010785 0.000001718 16 1 0.000002257 -0.000012249 0.000012774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546729 RMS 0.000184353 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 = 0.000000345 at pt 19 Maximum DWI gradient std dev = 0.212547583 at pt 278 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 = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 10.77837 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396440 -0.525062 -1.186303 2 1 0 0.693003 -0.466265 -2.229382 3 1 0 0.157428 -1.560637 -0.970433 4 6 0 1.533557 -0.057182 -0.313955 5 1 0 1.970396 0.886525 -0.595315 6 6 0 1.984612 -0.693843 0.745439 7 1 0 1.568086 -1.632234 1.062827 8 1 0 2.785543 -0.302075 1.343169 9 6 0 -1.514324 0.865039 1.390797 10 1 0 -1.979071 0.595650 2.320148 11 1 0 -1.034987 1.826295 1.358726 12 6 0 -1.525596 0.060079 0.350115 13 1 0 -2.008165 -0.900275 0.423751 14 6 0 -0.872723 0.351684 -0.977160 15 1 0 -0.600210 1.399454 -1.040858 16 1 0 -1.575437 0.145040 -1.778978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086012 0.000000 3 H 1.084501 1.751983 0.000000 4 C 1.507626 2.131370 2.141277 0.000000 5 H 2.195263 2.476277 3.068577 1.077300 0.000000 6 C 2.506473 3.251093 2.652197 1.315715 2.072532 7 H 2.767159 3.600540 2.475727 2.092250 3.042274 8 H 3.486512 4.143526 3.720715 2.091293 2.415566 9 C 3.496404 4.444138 3.775455 3.611959 4.011032 10 H 4.381124 5.381995 4.476842 4.438833 4.917603 11 H 3.749004 4.595247 4.279969 3.597605 3.705909 12 C 2.529267 3.442822 2.683866 3.132595 3.714675 13 H 2.918078 3.811008 2.658875 3.714674 4.478849 14 C 1.556663 2.165317 2.172148 2.529267 2.918079 15 H 2.172148 2.562401 3.056323 2.683866 2.658876 16 H 2.165317 2.392149 2.562401 3.442822 3.811009 6 7 8 9 10 6 C 0.000000 7 H 1.074619 0.000000 8 H 1.073431 1.824860 0.000000 9 C 3.884476 3.980602 4.455702 0.000000 10 H 4.455702 4.373402 4.945902 1.073431 0.000000 11 H 3.980602 4.338774 4.373403 1.074619 1.824860 12 C 3.611958 3.597604 4.438833 1.315715 2.091293 13 H 4.011030 3.705908 4.917602 2.072532 2.415566 14 C 3.496404 3.749003 4.381123 2.506473 3.486512 15 H 3.775455 4.279968 4.476842 2.652197 3.720715 16 H 4.444137 4.595247 5.381994 3.251093 4.143526 11 12 13 14 15 11 H 0.000000 12 C 2.092250 0.000000 13 H 3.042274 1.077300 0.000000 14 C 2.767159 1.507626 2.195263 0.000000 15 H 2.475727 2.141277 3.068577 1.084501 0.000000 16 H 3.600540 2.131370 2.476278 1.086012 1.751983 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): 5.2048220 2.4838612 1.9048206 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 220.5159275583 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000056 -0.000020 -0.000254 Rot= 1.000000 -0.000061 -0.000022 -0.000279 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) = -231.691020276 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=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.11D-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= 100147 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 0.000043694 0.000057231 0.000041318 2 1 0.000001354 0.000016127 0.000014758 3 1 0.000014443 0.000017206 -0.000009053 4 6 0.000182622 -0.000057886 0.000426094 5 1 -0.000103330 -0.000198294 0.000154393 6 6 0.000206167 -0.000265811 -0.000526244 7 1 0.000144007 0.000192679 -0.000179690 8 1 0.000031419 -0.000033538 -0.000014312 9 6 -0.000415759 0.000189516 -0.000425809 10 1 -0.000035627 0.000032006 -0.000004805 11 1 -0.000199326 -0.000212810 -0.000071607 12 6 0.000010069 0.000128028 0.000449171 13 1 0.000151640 0.000215875 0.000065068 14 6 -0.000020521 -0.000048795 0.000063949 15 1 -0.000016319 -0.000017889 0.000000531 16 1 0.000005470 -0.000013644 0.000016238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526244 RMS 0.000180578 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 = 0.000000348 at pt 39 Maximum DWI gradient std dev = 0.256813962 at pt 273 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 = 0.31822 NET REACTION COORDINATE UP TO THIS POINT = 11.09659 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398754 -0.521768 -1.183920 2 1 0 0.697158 -0.456263 -2.226193 3 1 0 0.163369 -1.559520 -0.974284 4 6 0 1.533197 -0.055356 -0.307325 5 1 0 1.953360 0.901255 -0.570066 6 6 0 2.002343 -0.709301 0.733513 7 1 0 1.603138 -1.661424 1.031964 8 1 0 2.801665 -0.318926 1.334273 9 6 0 -1.535920 0.879090 1.385163 10 1 0 -1.997988 0.611482 2.316346 11 1 0 -1.080675 1.851612 1.341269 12 6 0 -1.522441 0.059271 0.356183 13 1 0 -1.981663 -0.911558 0.441500 14 6 0 -0.873719 0.348870 -0.973559 15 1 0 -0.607175 1.397965 -1.041660 16 1 0 -1.577544 0.135783 -1.772867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086126 0.000000 3 H 1.084566 1.751966 0.000000 4 C 1.507621 2.131137 2.140976 0.000000 5 H 2.195133 2.482671 3.069670 1.077346 0.000000 6 C 2.506634 3.244595 2.649768 1.315707 2.072585 7 H 2.767579 3.590097 2.471508 2.092377 3.042446 8 H 3.486606 4.138204 3.718753 2.091249 2.415568 9 C 3.507927 4.451034 3.794917 3.627284 3.999811 10 H 4.390956 5.388744 4.495883 4.449449 4.901887 11 H 3.768053 4.605841 4.306421 3.631353 3.709684 12 C 2.529923 3.443989 2.689346 3.128947 3.694329 13 H 2.908661 3.807881 2.650559 3.694329 4.449041 14 C 1.556100 2.164483 2.171982 2.529923 2.908661 15 H 2.171982 2.557844 3.056959 2.689346 2.650559 16 H 2.164483 2.393803 2.557844 3.443989 3.807882 6 7 8 9 10 6 C 0.000000 7 H 1.074698 0.000000 8 H 1.073416 1.824873 0.000000 9 C 3.932803 4.053720 4.500275 0.000000 10 H 4.500275 4.447904 4.986662 1.073416 0.000000 11 H 4.053720 4.431698 4.447904 1.074698 1.824873 12 C 3.627283 3.631352 4.449448 1.315707 2.091249 13 H 3.999811 3.709683 4.901886 2.072585 2.415568 14 C 3.507927 3.768053 4.390955 2.506634 3.486606 15 H 3.794917 4.306420 4.495883 2.649768 3.718753 16 H 4.451033 4.605840 5.388743 3.244595 4.138204 11 12 13 14 15 11 H 0.000000 12 C 2.092377 0.000000 13 H 3.042446 1.077346 0.000000 14 C 2.767579 1.507621 2.195133 0.000000 15 H 2.471508 2.140976 3.069670 1.084566 0.000000 16 H 3.590097 2.131137 2.482671 1.086126 1.751966 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): 5.2421670 2.4524540 1.8932610 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 220.3117446647 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000060 -0.000022 -0.000273 Rot= 1.000000 -0.000063 -0.000023 -0.000287 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) = -231.691114591 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= 4.35D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.00D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.07D-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= 100147 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 0.000043266 0.000058784 0.000025184 2 1 -0.000000524 0.000016718 0.000019526 3 1 0.000016836 0.000023459 -0.000011378 4 6 0.000184041 -0.000059510 0.000428379 5 1 -0.000107749 -0.000226327 0.000158118 6 6 0.000151543 -0.000242427 -0.000507532 7 1 0.000142263 0.000223306 -0.000181883 8 1 0.000025089 -0.000035406 -0.000011182 9 6 -0.000357563 0.000167432 -0.000428295 10 1 -0.000028635 0.000034115 -0.000004927 11 1 -0.000197635 -0.000243460 -0.000069647 12 6 0.000009678 0.000130028 0.000451569 13 1 0.000156272 0.000243988 0.000062302 14 6 -0.000026814 -0.000052795 0.000049553 15 1 -0.000019253 -0.000024339 0.000000397 16 1 0.000009185 -0.000013566 0.000019815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507532 RMS 0.000178051 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 = 0.000000444 at pt 23 Maximum DWI gradient std dev = 0.294603152 at pt 270 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 11.41485 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401195 -0.518184 -1.181814 2 1 0 0.701796 -0.445054 -2.223064 3 1 0 0.169706 -1.558293 -0.979325 4 6 0 1.532411 -0.053593 -0.300086 5 1 0 1.935612 0.915547 -0.542856 6 6 0 2.019420 -0.724657 0.721469 7 1 0 1.637778 -1.690108 0.999620 8 1 0 2.816701 -0.335927 1.325973 9 6 0 -1.556968 0.893000 1.379168 10 1 0 -2.015675 0.627519 2.312602 11 1 0 -1.126592 1.876192 1.322391 12 6 0 -1.518647 0.058603 0.362608 13 1 0 -1.953712 -0.922136 0.460641 14 6 0 -0.874937 0.345731 -0.970109 15 1 0 -0.614993 1.396199 -1.043345 16 1 0 -1.580074 0.125340 -1.766425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086237 0.000000 3 H 1.084628 1.751944 0.000000 4 C 1.507627 2.130964 2.140667 0.000000 5 H 2.195060 2.489304 3.070638 1.077377 0.000000 6 C 2.506745 3.237991 2.647469 1.315705 2.072635 7 H 2.767887 3.579373 2.467557 2.092491 3.042594 8 H 3.486671 4.132843 3.716875 2.091215 2.415580 9 C 3.519157 4.457407 3.814804 3.641455 3.986578 10 H 4.400550 5.395120 4.515578 4.458583 4.883572 11 H 3.786583 4.615348 4.332895 3.664259 3.712019 12 C 2.530556 3.445248 2.695491 3.124212 3.672346 13 H 2.899383 3.805470 2.643313 3.672346 4.417118 14 C 1.555532 2.163636 2.171790 2.530556 2.899383 15 H 2.171790 2.552622 3.057593 2.695491 2.643313 16 H 2.163636 2.395997 2.552622 3.445248 3.805470 6 7 8 9 10 6 C 0.000000 7 H 1.074762 0.000000 8 H 1.073402 1.824876 0.000000 9 C 3.979941 4.125883 4.543355 0.000000 10 H 4.543355 4.521397 5.025288 1.073402 0.000000 11 H 4.125883 4.523762 4.521398 1.074762 1.824876 12 C 3.641455 3.664259 4.458583 1.315705 2.091215 13 H 3.986578 3.712018 4.883572 2.072635 2.415580 14 C 3.519157 3.786583 4.400549 2.506745 3.486671 15 H 3.814804 4.332894 4.515578 2.647469 3.716875 16 H 4.457407 4.615347 5.395120 3.237991 4.132843 11 12 13 14 15 11 H 0.000000 12 C 2.092491 0.000000 13 H 3.042594 1.077377 0.000000 14 C 2.767887 1.507627 2.195060 0.000000 15 H 2.467557 2.140667 3.070638 1.084628 0.000000 16 H 3.579373 2.130964 2.489304 1.086237 1.751944 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): 5.2805782 2.4227714 1.8822131 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 220.1231579583 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000063 -0.000023 -0.000287 Rot= 1.000000 -0.000064 -0.000023 -0.000292 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) = -231.691202466 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= 4.36D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 2.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000041921 0.000057687 0.000014402 2 1 -0.000002276 0.000016403 0.000023772 3 1 0.000018409 0.000028498 -0.000012554 4 6 0.000186414 -0.000063663 0.000425119 5 1 -0.000108816 -0.000248971 0.000157532 6 6 0.000110504 -0.000219518 -0.000490411 7 1 0.000138481 0.000247903 -0.000179998 8 1 0.000020146 -0.000036782 -0.000009468 9 6 -0.000312384 0.000146030 -0.000426604 10 1 -0.000023476 0.000035570 -0.000005663 11 1 -0.000192591 -0.000267598 -0.000065800 12 6 0.000006025 0.000133714 0.000449010 13 1 0.000156239 0.000266231 0.000057892 14 6 -0.000030129 -0.000053395 0.000039166 15 1 -0.000021003 -0.000029442 0.000000766 16 1 0.000012537 -0.000012667 0.000022841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490411 RMS 0.000175759 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 = 0.000000481 at pt 23 Maximum DWI gradient std dev = 0.326731901 at pt 268 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 11.73315 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403702 -0.514428 -1.179862 2 1 0 0.706746 -0.433038 -2.219901 3 1 0 0.176247 -1.556975 -0.985178 4 6 0 1.531315 -0.052007 -0.292368 5 1 0 1.917351 0.929112 -0.514099 6 6 0 2.036042 -0.739815 0.709264 7 1 0 1.672133 -1.718011 0.966032 8 1 0 2.830995 -0.352978 1.318009 9 6 0 -1.577665 0.906674 1.372867 10 1 0 -2.032550 0.643630 2.308843 11 1 0 -1.172742 1.899801 1.302399 12 6 0 -1.514377 0.058172 0.369306 13 1 0 -1.924672 -0.931777 0.480846 14 6 0 -0.876274 0.342401 -0.966743 15 1 0 -0.623332 1.394226 -1.045658 16 1 0 -1.582848 0.114117 -1.759699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086343 0.000000 3 H 1.084685 1.751914 0.000000 4 C 1.507644 2.130841 2.140356 0.000000 5 H 2.195036 2.496153 3.071479 1.077396 0.000000 6 C 2.506816 3.231276 2.645320 1.315711 2.072684 7 H 2.768103 3.568375 2.463905 2.092599 3.042726 8 H 3.486714 4.127427 3.715099 2.091187 2.415599 9 C 3.530124 4.463334 3.834860 3.654837 3.971937 10 H 4.409930 5.401155 4.535638 4.466692 4.863354 11 H 3.804641 4.623982 4.359137 3.696587 3.713566 12 C 2.531170 3.446545 2.702136 3.118684 3.649068 13 H 2.890235 3.803568 2.637036 3.649068 4.383373 14 C 1.554965 2.162791 2.171582 2.531170 2.890235 15 H 2.171582 2.546929 3.058197 2.702136 2.637036 16 H 2.162791 2.398626 2.546929 3.446545 3.803569 6 7 8 9 10 6 C 0.000000 7 H 1.074815 0.000000 8 H 1.073389 1.824874 0.000000 9 C 4.026186 4.197103 4.585413 0.000000 10 H 4.585413 4.594035 5.062514 1.073389 0.000000 11 H 4.197103 4.614652 4.594036 1.074815 1.824873 12 C 3.654837 3.696587 4.466692 1.315711 2.091187 13 H 3.971936 3.713566 4.863354 2.072684 2.415599 14 C 3.530124 3.804641 4.409930 2.506816 3.486714 15 H 3.834860 4.359137 4.535638 2.645320 3.715099 16 H 4.463334 4.623982 5.401155 3.231276 4.127427 11 12 13 14 15 11 H 0.000000 12 C 2.092599 0.000000 13 H 3.042726 1.077396 0.000000 14 C 2.768103 1.507644 2.195036 0.000000 15 H 2.463905 2.140356 3.071479 1.084685 0.000000 16 H 3.568375 2.130841 2.496153 1.086343 1.751914 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): 5.3205258 2.3944172 1.8714909 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 219.9468183937 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000066 -0.000024 -0.000298 Rot= 1.000000 -0.000065 -0.000024 -0.000294 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) = -231.691284555 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= 4.36D-02 4.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.01D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000039911 0.000054931 0.000007211 2 1 -0.000003766 0.000015479 0.000027178 3 1 0.000019246 0.000032259 -0.000012912 4 6 0.000189542 -0.000069514 0.000418320 5 1 -0.000107262 -0.000267363 0.000153762 6 6 0.000077223 -0.000196151 -0.000474085 7 1 0.000132914 0.000267886 -0.000175051 8 1 0.000016285 -0.000037536 -0.000008548 9 6 -0.000274566 0.000124315 -0.000422319 10 1 -0.000019612 0.000036325 -0.000006565 11 1 -0.000184803 -0.000286773 -0.000060656 12 6 0.000000151 0.000138566 0.000443336 13 1 0.000152640 0.000283880 0.000052368 14 6 -0.000031397 -0.000051832 0.000031465 15 1 -0.000021788 -0.000033184 0.000001366 16 1 0.000015282 -0.000011287 0.000025129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474085 RMS 0.000173280 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 = 0.000000512 at pt 23 Maximum DWI gradient std dev = 0.357342032 at pt 180 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 12.05145 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406236 -0.510583 -1.177976 2 1 0 0.711893 -0.420497 -2.216637 3 1 0 0.182865 -1.555578 -0.991572 4 6 0 1.529999 -0.050676 -0.284264 5 1 0 1.898726 0.941753 -0.484087 6 6 0 2.052357 -0.754713 0.696860 7 1 0 1.706293 -1.744951 0.931366 8 1 0 2.844800 -0.370021 1.310195 9 6 0 -1.598156 0.920053 1.366300 10 1 0 -2.048918 0.659740 2.305015 11 1 0 -1.219134 1.922288 1.281505 12 6 0 -1.509755 0.058045 0.376220 13 1 0 -1.894808 -0.940327 0.501881 14 6 0 -0.877658 0.338974 -0.963411 15 1 0 -0.631963 1.392095 -1.048412 16 1 0 -1.585740 0.102397 -1.752722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086444 0.000000 3 H 1.084738 1.751874 0.000000 4 C 1.507673 2.130759 2.140043 0.000000 5 H 2.195059 2.503204 3.072195 1.077406 0.000000 6 C 2.506855 3.224440 2.643329 1.315724 2.072736 7 H 2.768237 3.557097 2.460567 2.092702 3.042846 8 H 3.486739 4.121940 3.713432 2.091168 2.415627 9 C 3.540853 4.468874 3.854911 3.667701 3.956335 10 H 4.419124 5.406878 4.555872 4.474115 4.841747 11 H 3.822268 4.631901 4.384978 3.728532 3.714810 12 C 2.531775 3.447844 2.709169 3.112581 3.624749 13 H 2.881216 3.802033 2.631665 3.624749 4.348018 14 C 1.554403 2.161954 2.171366 2.531775 2.881216 15 H 2.171366 2.540904 3.058750 2.709169 2.631665 16 H 2.161954 2.401615 2.540904 3.447844 3.802033 6 7 8 9 10 6 C 0.000000 7 H 1.074860 0.000000 8 H 1.073376 1.824868 0.000000 9 C 4.071761 4.267411 4.626802 0.000000 10 H 4.626802 4.665947 5.098878 1.073376 0.000000 11 H 4.267411 4.704186 4.665947 1.074860 1.824868 12 C 3.667701 3.728532 4.474115 1.315724 2.091168 13 H 3.956335 3.714810 4.841747 2.072736 2.415627 14 C 3.540853 3.822268 4.419124 2.506855 3.486739 15 H 3.854911 4.384977 4.555872 2.643329 3.713432 16 H 4.468874 4.631901 5.406878 3.224440 4.121940 11 12 13 14 15 11 H 0.000000 12 C 2.092702 0.000000 13 H 3.042846 1.077406 0.000000 14 C 2.768237 1.507673 2.195059 0.000000 15 H 2.460567 2.140043 3.072195 1.084738 0.000000 16 H 3.557097 2.130759 2.503204 1.086444 1.751874 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): 5.3623893 2.3671004 1.8609573 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 219.7801649343 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000068 -0.000025 -0.000307 Rot= 1.000000 -0.000065 -0.000023 -0.000293 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) = -231.691360947 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= 4.37D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000037297 0.000050923 0.000002286 2 1 -0.000005019 0.000014091 0.000029751 3 1 0.000019478 0.000034936 -0.000012669 4 6 0.000193415 -0.000076417 0.000408723 5 1 -0.000103698 -0.000282566 0.000147555 6 6 0.000047553 -0.000171442 -0.000457384 7 1 0.000125824 0.000284533 -0.000167722 8 1 0.000013163 -0.000037647 -0.000008038 9 6 -0.000239824 0.000101452 -0.000415986 10 1 -0.000016567 0.000036408 -0.000007428 11 1 -0.000174749 -0.000302342 -0.000054519 12 6 -0.000007604 0.000144057 0.000435306 13 1 0.000146305 0.000298075 0.000045985 14 6 -0.000031213 -0.000048708 0.000025352 15 1 -0.000021807 -0.000035784 0.000002087 16 1 0.000017447 -0.000009568 0.000026702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457384 RMS 0.000170411 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 = 0.000000538 at pt 19 Maximum DWI gradient std dev = 0.383644368 at pt 351 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 12.36975 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408769 -0.506706 -1.176088 2 1 0 0.717153 -0.407633 -2.213224 3 1 0 0.189466 -1.554113 -0.998311 4 6 0 1.528533 -0.049656 -0.275843 5 1 0 1.879858 0.953327 -0.453041 6 6 0 2.068471 -0.769316 0.684232 7 1 0 1.740317 -1.770806 0.895743 8 1 0 2.858304 -0.387022 1.302392 9 6 0 -1.618548 0.933098 1.359493 10 1 0 -2.065007 0.675800 2.301077 11 1 0 -1.265765 1.943554 1.259862 12 6 0 -1.504875 0.058268 0.383307 13 1 0 -1.864329 -0.947675 0.523579 14 6 0 -0.879041 0.335517 -0.960074 15 1 0 -0.640723 1.389846 -1.051472 16 1 0 -1.588662 0.090384 -1.745514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086539 0.000000 3 H 1.084785 1.751823 0.000000 4 C 1.507716 2.130711 2.139731 0.000000 5 H 2.195130 2.510446 3.072784 1.077407 0.000000 6 C 2.506863 3.217472 2.641498 1.315746 2.072792 7 H 2.768295 3.545530 2.457547 2.092803 3.042958 8 H 3.486748 4.116371 3.711877 2.091156 2.415666 9 C 3.551369 4.474077 3.874839 3.680251 3.940118 10 H 4.428156 5.412315 4.576148 4.481108 4.819143 11 H 3.839491 4.639221 4.410297 3.760236 3.716117 12 C 2.532378 3.449122 2.716512 3.106073 3.599586 13 H 2.872332 3.800761 2.627164 3.599586 4.311209 14 C 1.553852 2.161132 2.171145 2.532378 2.872332 15 H 2.171145 2.534645 3.059238 2.716512 2.627164 16 H 2.161132 2.404902 2.534645 3.449122 3.800761 6 7 8 9 10 6 C 0.000000 7 H 1.074897 0.000000 8 H 1.073363 1.824861 0.000000 9 C 4.116831 4.336835 4.667782 0.000000 10 H 4.667782 4.737229 5.134779 1.073363 0.000000 11 H 4.336835 4.792242 4.737229 1.074897 1.824861 12 C 3.680251 3.760236 4.481108 1.315746 2.091156 13 H 3.940118 3.716117 4.819143 2.072792 2.415666 14 C 3.551369 3.839491 4.428156 2.506863 3.486748 15 H 3.874839 4.410297 4.576148 2.641498 3.711877 16 H 4.474077 4.639221 5.412315 3.217471 4.116371 11 12 13 14 15 11 H 0.000000 12 C 2.092803 0.000000 13 H 3.042958 1.077407 0.000000 14 C 2.768295 1.507716 2.195130 0.000000 15 H 2.457547 2.139731 3.072784 1.084785 0.000000 16 H 3.545530 2.130711 2.510446 1.086539 1.751823 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): 5.4064799 2.3406070 1.8505113 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 219.6212250687 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000069 -0.000025 -0.000315 Rot= 1.000000 -0.000064 -0.000023 -0.000292 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) = -231.691431275 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= 4.38D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000034042 0.000045747 -0.000001280 2 1 -0.000006097 0.000012294 0.000031568 3 1 0.000019200 0.000036720 -0.000011949 4 6 0.000198081 -0.000083890 0.000396334 5 1 -0.000098508 -0.000295258 0.000139309 6 6 0.000018613 -0.000144566 -0.000439051 7 1 0.000117344 0.000298698 -0.000158360 8 1 0.000010489 -0.000037093 -0.000007700 9 6 -0.000204993 0.000076720 -0.000407557 10 1 -0.000013980 0.000035823 -0.000008156 11 1 -0.000162667 -0.000315197 -0.000047519 12 6 -0.000017261 0.000149712 0.000425020 13 1 0.000137726 0.000309533 0.000038835 14 6 -0.000029918 -0.000044247 0.000020012 15 1 -0.000021195 -0.000037446 0.000002888 16 1 0.000019124 -0.000007552 0.000027606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439051 RMS 0.000167028 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 = 0.000000555 at pt 17 Maximum DWI gradient std dev = 0.414145738 at pt 349 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 12.68806 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411281 -0.502845 -1.174145 2 1 0 0.722463 -0.394610 -2.209623 3 1 0 0.195981 -1.552593 -1.005236 4 6 0 1.526978 -0.048991 -0.267165 5 1 0 1.860856 0.963729 -0.421148 6 6 0 2.084468 -0.783597 0.671358 7 1 0 1.774241 -1.795487 0.859268 8 1 0 2.871659 -0.403960 1.294487 9 6 0 -1.638926 0.945784 1.352466 10 1 0 -2.081000 0.691778 2.296995 11 1 0 -1.312621 1.963527 1.237592 12 6 0 -1.499818 0.058878 0.390535 13 1 0 -1.833413 -0.953740 0.545803 14 6 0 -0.880382 0.332082 -0.956698 15 1 0 -0.649478 1.387510 -1.054726 16 1 0 -1.591545 0.078244 -1.738092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086629 0.000000 3 H 1.084829 1.751757 0.000000 4 C 1.507772 2.130690 2.139420 0.000000 5 H 2.195248 2.517870 3.073247 1.077399 0.000000 6 C 2.506842 3.210361 2.639830 1.315775 2.072853 7 H 2.768276 3.533665 2.454848 2.092902 3.043065 8 H 3.486743 4.110707 3.710436 2.091154 2.415719 9 C 3.561691 4.478983 3.894551 3.692659 3.923583 10 H 4.437049 5.417494 4.596365 4.487890 4.795882 11 H 3.856334 4.646038 4.435004 3.791813 3.717791 12 C 2.532994 3.450363 2.724106 3.099306 3.573754 13 H 2.863596 3.799671 2.623507 3.573754 4.273091 14 C 1.553313 2.160327 2.170925 2.532994 2.863596 15 H 2.170925 2.528232 3.059649 2.724106 2.623507 16 H 2.160327 2.408436 2.528232 3.450363 3.799671 6 7 8 9 10 6 C 0.000000 7 H 1.074929 0.000000 8 H 1.073351 1.824853 0.000000 9 C 4.161530 4.405397 4.708561 0.000000 10 H 4.708561 4.807955 5.170541 1.073351 0.000000 11 H 4.405397 4.878733 4.807955 1.074929 1.824853 12 C 3.692659 3.791813 4.487890 1.315775 2.091154 13 H 3.923583 3.717791 4.795882 2.072853 2.415719 14 C 3.561691 3.856334 4.437049 2.506842 3.486743 15 H 3.894551 4.435004 4.596365 2.639830 3.710436 16 H 4.478983 4.646038 5.417494 3.210361 4.110707 11 12 13 14 15 11 H 0.000000 12 C 2.092902 0.000000 13 H 3.043065 1.077399 0.000000 14 C 2.768276 1.507772 2.195248 0.000000 15 H 2.454848 2.139420 3.073247 1.084829 0.000000 16 H 3.533665 2.130690 2.517870 1.086629 1.751757 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): 5.4530740 2.3147666 1.8400722 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 219.4683454987 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000071 -0.000026 -0.000321 Rot= 1.000000 -0.000064 -0.000023 -0.000289 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) = -231.691494793 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= 4.39D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.00D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 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 0.000030063 0.000039349 -0.000004093 2 1 -0.000007047 0.000010097 0.000032650 3 1 0.000018461 0.000037712 -0.000010814 4 6 0.000203592 -0.000091561 0.000380819 5 1 -0.000091873 -0.000305680 0.000129192 6 6 -0.000011632 -0.000114767 -0.000417890 7 1 0.000107488 0.000310754 -0.000147084 8 1 0.000008058 -0.000035811 -0.000007369 9 6 -0.000167699 0.000049488 -0.000396695 10 1 -0.000011591 0.000034525 -0.000008680 11 1 -0.000148608 -0.000325722 -0.000039698 12 6 -0.000028998 0.000155117 0.000412253 13 1 0.000127129 0.000318513 0.000030957 14 6 -0.000027693 -0.000038486 0.000014859 15 1 -0.000020016 -0.000038278 0.000003746 16 1 0.000020365 -0.000005249 0.000027845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417890 RMS 0.000163055 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 = 0.000000558 at pt 15 Maximum DWI gradient std dev = 0.450588852 at pt 346 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 13.00636 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413756 -0.499045 -1.172095 2 1 0 0.727764 -0.381583 -2.205801 3 1 0 0.202340 -1.551030 -1.012194 4 6 0 1.525397 -0.048719 -0.258284 5 1 0 1.841840 0.972869 -0.388588 6 6 0 2.100427 -0.797534 0.658219 7 1 0 1.808090 -1.818921 0.822043 8 1 0 2.885010 -0.420814 1.286369 9 6 0 -1.659369 0.958088 1.345238 10 1 0 -2.097077 0.707640 2.292733 11 1 0 -1.359681 1.982152 1.214808 12 6 0 -1.494667 0.059905 0.397873 13 1 0 -1.802249 -0.958457 0.568426 14 6 0 -0.881647 0.328722 -0.953251 15 1 0 -0.658105 1.385121 -1.058069 16 1 0 -1.594328 0.066134 -1.730476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086713 0.000000 3 H 1.084868 1.751677 0.000000 4 C 1.507843 2.130690 2.139112 0.000000 5 H 2.195413 2.525464 3.073582 1.077384 0.000000 6 C 2.506792 3.203097 2.638327 1.315812 2.072920 7 H 2.768181 3.521488 2.452473 2.092997 3.043165 8 H 3.486726 4.104936 3.709110 2.091161 2.415789 9 C 3.571841 4.483637 3.913965 3.705089 3.907025 10 H 4.445830 5.422448 4.616433 4.494673 4.772305 11 H 3.872818 4.652444 4.459015 3.823364 3.720117 12 C 2.533634 3.451555 2.731892 3.092431 3.547437 13 H 2.855022 3.798695 2.620665 3.547437 4.233826 14 C 1.552790 2.159541 2.170707 2.533634 2.855022 15 H 2.170707 2.521739 3.059976 2.731892 2.620665 16 H 2.159541 2.412156 2.521739 3.451555 3.798695 6 7 8 9 10 6 C 0.000000 7 H 1.074956 0.000000 8 H 1.073340 1.824844 0.000000 9 C 4.205981 4.473118 4.749339 0.000000 10 H 4.749339 4.878193 5.206473 1.073340 0.000000 11 H 4.473118 4.963586 4.878193 1.074956 1.824844 12 C 3.705089 3.823364 4.494673 1.315812 2.091161 13 H 3.907025 3.720117 4.772305 2.072920 2.415789 14 C 3.571841 3.872818 4.445830 2.506792 3.486726 15 H 3.913965 4.459015 4.616433 2.638327 3.709110 16 H 4.483637 4.652444 5.422448 3.203097 4.104936 11 12 13 14 15 11 H 0.000000 12 C 2.092997 0.000000 13 H 3.043165 1.077384 0.000000 14 C 2.768181 1.507843 2.195413 0.000000 15 H 2.452473 2.139112 3.073582 1.084868 0.000000 16 H 3.521488 2.130690 2.525464 1.086713 1.751677 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): 5.5024481 2.2894219 1.8295656 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 219.3199260627 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000072 -0.000026 -0.000327 Rot= 1.000000 -0.000063 -0.000023 -0.000285 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) = -231.691550438 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= 4.40D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 1.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-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= 100147 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 0.000025284 0.000031658 -0.000006573 2 1 -0.000007876 0.000007514 0.000032933 3 1 0.000017262 0.000037896 -0.000009306 4 6 0.000209924 -0.000099119 0.000361765 5 1 -0.000083836 -0.000313636 0.000117259 6 6 -0.000044682 -0.000081407 -0.000392831 7 1 0.000096179 0.000320615 -0.000133898 8 1 0.000005735 -0.000033683 -0.000006909 9 6 -0.000126109 0.000019235 -0.000382970 10 1 -0.000009219 0.000032415 -0.000008914 11 1 -0.000132504 -0.000333839 -0.000031106 12 6 -0.000042954 0.000159900 0.000396678 13 1 0.000114584 0.000324828 0.000022412 14 6 -0.000024645 -0.000031426 0.000009475 15 1 -0.000018293 -0.000038271 0.000004625 16 1 0.000021150 -0.000002682 0.000027360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396678 RMS 0.000158476 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 = 0.000000544 at pt 17 Maximum DWI gradient std dev = 0.497914001 at pt 256 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 13.32466 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416173 -0.495354 -1.169879 2 1 0 0.732994 -0.368731 -2.201725 3 1 0 0.208463 -1.549445 -1.019011 4 6 0 1.523865 -0.048876 -0.249265 5 1 0 1.822956 0.980662 -0.355571 6 6 0 2.116435 -0.811107 0.644793 7 1 0 1.841882 -1.841043 0.784186 8 1 0 2.898521 -0.437560 1.277913 9 6 0 -1.679965 0.969992 1.337828 10 1 0 -2.113436 0.723348 2.288252 11 1 0 -1.406909 1.999383 1.191634 12 6 0 -1.489517 0.061380 0.405290 13 1 0 -1.771058 -0.961770 0.591310 14 6 0 -0.882794 0.325494 -0.949695 15 1 0 -0.666457 1.382725 -1.061380 16 1 0 -1.596947 0.054233 -1.722688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086791 0.000000 3 H 1.084902 1.751579 0.000000 4 C 1.507930 2.130700 2.138808 0.000000 5 H 2.195622 2.533212 3.073789 1.077360 0.000000 6 C 2.506716 3.195664 2.636995 1.315855 2.072991 7 H 2.768012 3.508988 2.450430 2.093088 3.043258 8 H 3.486700 4.099039 3.707905 2.091178 2.415877 9 C 3.581847 4.488094 3.932991 3.717726 3.890780 10 H 4.454529 5.427218 4.636248 4.501699 4.748809 11 H 3.888970 4.658544 4.482249 3.854996 3.723394 12 C 2.534317 3.452691 2.739804 3.085624 3.520861 13 H 2.846631 3.797764 2.618587 3.520861 4.193633 14 C 1.552285 2.158772 2.170493 2.534317 2.846631 15 H 2.170493 2.515244 3.060212 2.739804 2.618587 16 H 2.158772 2.415988 2.515244 3.452691 3.797764 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073330 1.824833 0.000000 9 C 4.250325 4.540027 4.790337 0.000000 10 H 4.790337 4.948016 5.242920 1.073330 0.000000 11 H 4.540027 5.046734 4.948016 1.074978 1.824833 12 C 3.717726 3.854996 4.501699 1.315855 2.091178 13 H 3.890779 3.723394 4.748809 2.072991 2.415877 14 C 3.581847 3.888970 4.454529 2.506716 3.486700 15 H 3.932991 4.482249 4.636248 2.636995 3.707905 16 H 4.488094 4.658544 5.427218 3.195664 4.099039 11 12 13 14 15 11 H 0.000000 12 C 2.093088 0.000000 13 H 3.043258 1.077360 0.000000 14 C 2.768012 1.507930 2.195622 0.000000 15 H 2.450430 2.138808 3.073789 1.084902 0.000000 16 H 3.508988 2.130700 2.533212 1.086791 1.751579 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): 5.5549133 2.2644038 1.8189114 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 219.1741861499 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\irc3.chk" B after Tr= -0.000073 -0.000027 -0.000333 Rot= 1.000000 -0.000062 -0.000022 -0.000280 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) = -231.691596896 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.40D-02 4.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 1.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.07D-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= 100147 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 0.000019679 0.000022706 -0.000009077 2 1 -0.000008547 0.000004595 0.000032249 3 1 0.000015580 0.000037141 -0.000007480 4 6 0.000216874 -0.000106268 0.000338864 5 1 -0.000074361 -0.000318476 0.000103558 6 6 -0.000081734 -0.000043989 -0.000362925 7 1 0.000083285 0.000327715 -0.000118777 8 1 0.000003430 -0.000030543 -0.000006179 9 6 -0.000078728 -0.000014423 -0.000365956 10 1 -0.000006716 0.000029347 -0.000008745 11 1 -0.000114247 -0.000338986 -0.000021862 12 6 -0.000059063 0.000163715 0.000377974 13 1 0.000100099 0.000327846 0.000013355 14 6 -0.000020900 -0.000023151 0.000003532 15 1 -0.000016028 -0.000037304 0.000005444 16 1 0.000021376 0.000000075 0.000026024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377974 RMS 0.000153350 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 = 0.000000503 at pt 47 Maximum DWI gradient std dev = 0.564199623 at pt 338 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 13.64296 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001298 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.615186 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00149 0.28353 3 -0.00466 0.59843 4 -0.00927 0.91622 5 -0.01502 1.23438 6 -0.02142 1.55259 7 -0.02802 1.87079 8 -0.03444 2.18899 9 -0.04038 2.50713 10 -0.04560 2.82512 11 -0.04999 3.14280 12 -0.05359 3.46017 13 -0.05659 3.77770 14 -0.05916 4.09563 15 -0.06139 4.41378 16 -0.06335 4.73203 17 -0.06507 5.05031 18 -0.06658 5.36860 19 -0.06791 5.68689 20 -0.06907 6.00519 21 -0.07010 6.32349 22 -0.07100 6.64180 23 -0.07179 6.96012 24 -0.07247 7.27844 25 -0.07307 7.59677 26 -0.07359 7.91509 27 -0.07402 8.23341 28 -0.07439 8.55169 29 -0.07470 8.86994 30 -0.07496 9.18811 31 -0.07517 9.50621 32 -0.07535 9.82422 33 -0.07549 10.14220 34 -0.07562 10.46024 35 -0.07573 10.77837 36 -0.07584 11.09659 37 -0.07593 11.41485 38 -0.07602 11.73315 39 -0.07610 12.05145 40 -0.07618 12.36975 41 -0.07625 12.68806 42 -0.07631 13.00636 43 -0.07637 13.32466 44 -0.07641 13.64296 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 45 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416173 -0.495354 -1.169879 2 1 0 0.732994 -0.368731 -2.201725 3 1 0 0.208463 -1.549445 -1.019011 4 6 0 1.523865 -0.048876 -0.249265 5 1 0 1.822956 0.980662 -0.355571 6 6 0 2.116435 -0.811107 0.644793 7 1 0 1.841882 -1.841043 0.784186 8 1 0 2.898521 -0.437560 1.277913 9 6 0 -1.679965 0.969992 1.337828 10 1 0 -2.113436 0.723348 2.288252 11 1 0 -1.406909 1.999383 1.191634 12 6 0 -1.489517 0.061380 0.405290 13 1 0 -1.771058 -0.961770 0.591310 14 6 0 -0.882794 0.325494 -0.949695 15 1 0 -0.666457 1.382725 -1.061380 16 1 0 -1.596947 0.054233 -1.722688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086791 0.000000 3 H 1.084902 1.751579 0.000000 4 C 1.507930 2.130700 2.138808 0.000000 5 H 2.195622 2.533212 3.073789 1.077360 0.000000 6 C 2.506716 3.195664 2.636995 1.315855 2.072991 7 H 2.768012 3.508988 2.450430 2.093088 3.043258 8 H 3.486700 4.099039 3.707905 2.091178 2.415877 9 C 3.581847 4.488094 3.932991 3.717726 3.890780 10 H 4.454529 5.427218 4.636248 4.501699 4.748809 11 H 3.888970 4.658544 4.482249 3.854996 3.723394 12 C 2.534317 3.452691 2.739804 3.085624 3.520861 13 H 2.846631 3.797764 2.618587 3.520861 4.193633 14 C 1.552285 2.158772 2.170493 2.534317 2.846631 15 H 2.170493 2.515244 3.060212 2.739804 2.618587 16 H 2.158772 2.415988 2.515244 3.452691 3.797764 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073330 1.824833 0.000000 9 C 4.250325 4.540027 4.790337 0.000000 10 H 4.790337 4.948016 5.242920 1.073330 0.000000 11 H 4.540027 5.046734 4.948016 1.074978 1.824833 12 C 3.717726 3.854996 4.501699 1.315855 2.091178 13 H 3.890779 3.723394 4.748809 2.072991 2.415877 14 C 3.581847 3.888970 4.454529 2.506716 3.486700 15 H 3.932991 4.482249 4.636248 2.636995 3.707905 16 H 4.488094 4.658544 5.427218 3.195664 4.099039 11 12 13 14 15 11 H 0.000000 12 C 2.093088 0.000000 13 H 3.043258 1.077360 0.000000 14 C 2.768012 1.507930 2.195622 0.000000 15 H 2.450430 2.138808 3.073789 1.084902 0.000000 16 H 3.508988 2.130700 2.533212 1.086791 1.751579 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): 5.5549133 2.2644038 1.8189114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16963 -11.16938 -11.16861 -11.16841 -11.15423 Alpha occ. eigenvalues -- -11.15422 -1.09882 -1.04760 -0.97670 -0.86524 Alpha occ. eigenvalues -- -0.75740 -0.75501 -0.64792 -0.63609 -0.60042 Alpha occ. eigenvalues -- -0.59555 -0.55567 -0.52027 -0.50176 -0.47261 Alpha occ. eigenvalues -- -0.46657 -0.36016 -0.35712 Alpha virt. eigenvalues -- 0.19272 0.19337 0.28423 0.28957 0.30619 Alpha virt. eigenvalues -- 0.32699 0.33146 0.35932 0.36266 0.37611 Alpha virt. eigenvalues -- 0.38432 0.38650 0.43721 0.50285 0.52778 Alpha virt. eigenvalues -- 0.59459 0.61904 0.84887 0.89873 0.93249 Alpha virt. eigenvalues -- 0.94378 0.95002 1.01858 1.02679 1.05404 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11866 1.12263 1.14765 Alpha virt. eigenvalues -- 1.19775 1.22849 1.28114 1.30642 1.34595 Alpha virt. eigenvalues -- 1.34973 1.37116 1.40143 1.40354 1.44188 Alpha virt. eigenvalues -- 1.46273 1.48924 1.62458 1.62976 1.66552 Alpha virt. eigenvalues -- 1.71778 1.77737 1.97622 2.18351 2.27392 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459576 0.387644 0.391175 0.268625 -0.041341 -0.078567 2 H 0.387644 0.504417 -0.023289 -0.048501 -0.000408 0.000872 3 H 0.391175 -0.023289 0.500403 -0.050022 0.002264 0.001898 4 C 0.268625 -0.048501 -0.050022 5.267682 0.398241 0.548417 5 H -0.041341 -0.000408 0.002264 0.398241 0.462296 -0.040386 6 C -0.078567 0.000872 0.001898 0.548417 -0.040386 5.186044 7 H -0.001998 0.000068 0.002352 -0.054784 0.002327 0.399835 8 H 0.002622 -0.000063 0.000054 -0.051175 -0.002169 0.396284 9 C 0.000752 -0.000048 0.000113 0.000805 0.000029 -0.000022 10 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000008 11 H -0.000005 0.000000 0.000005 0.000055 0.000032 0.000001 12 C -0.091575 0.003915 -0.001471 0.001171 0.000147 0.000805 13 H -0.000230 -0.000031 0.001937 0.000147 0.000013 0.000029 14 C 0.246852 -0.044769 -0.041266 -0.091575 -0.000230 0.000752 15 H -0.041266 -0.001025 0.002896 -0.001471 0.001937 0.000113 16 H -0.044769 -0.001524 -0.001025 0.003915 -0.000031 -0.000048 7 8 9 10 11 12 1 C -0.001998 0.002622 0.000752 -0.000071 -0.000005 -0.091575 2 H 0.000068 -0.000063 -0.000048 0.000001 0.000000 0.003915 3 H 0.002352 0.000054 0.000113 0.000000 0.000005 -0.001471 4 C -0.054784 -0.051175 0.000805 0.000007 0.000055 0.001171 5 H 0.002327 -0.002169 0.000029 0.000000 0.000032 0.000147 6 C 0.399835 0.396284 -0.000022 0.000008 0.000001 0.000805 7 H 0.471593 -0.021813 0.000001 0.000000 0.000000 0.000055 8 H -0.021813 0.467643 0.000008 0.000000 0.000000 0.000007 9 C 0.000001 0.000008 5.186044 0.396284 0.399835 0.548417 10 H 0.000000 0.000000 0.396284 0.467643 -0.021813 -0.051175 11 H 0.000000 0.000000 0.399835 -0.021813 0.471593 -0.054784 12 C 0.000055 0.000007 0.548417 -0.051175 -0.054784 5.267682 13 H 0.000032 0.000000 -0.040386 -0.002169 0.002327 0.398241 14 C -0.000005 -0.000071 -0.078567 0.002622 -0.001998 0.268625 15 H 0.000005 0.000000 0.001898 0.000054 0.002352 -0.050022 16 H 0.000000 0.000001 0.000872 -0.000063 0.000068 -0.048501 13 14 15 16 1 C -0.000230 0.246852 -0.041266 -0.044769 2 H -0.000031 -0.044769 -0.001025 -0.001524 3 H 0.001937 -0.041266 0.002896 -0.001025 4 C 0.000147 -0.091575 -0.001471 0.003915 5 H 0.000013 -0.000230 0.001937 -0.000031 6 C 0.000029 0.000752 0.000113 -0.000048 7 H 0.000032 -0.000005 0.000005 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.040386 -0.078567 0.001898 0.000872 10 H -0.002169 0.002622 0.000054 -0.000063 11 H 0.002327 -0.001998 0.002352 0.000068 12 C 0.398241 0.268625 -0.050022 -0.048501 13 H 0.462296 -0.041341 0.002264 -0.000408 14 C -0.041341 5.459576 0.391175 0.387644 15 H 0.002264 0.391175 0.500403 -0.023289 16 H -0.000408 0.387644 -0.023289 0.504417 Mulliken charges: 1 1 C -0.457425 2 H 0.222740 3 H 0.213974 4 C -0.191538 5 H 0.217279 6 C -0.416034 7 H 0.202332 8 H 0.208671 9 C -0.416034 10 H 0.208671 11 H 0.202332 12 C -0.191538 13 H 0.217279 14 C -0.457425 15 H 0.213974 16 H 0.222740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020711 4 C 0.025742 6 C -0.005031 9 C -0.005031 12 C 0.025742 14 C -0.020711 APT charges: 1 1 C -0.914558 2 H 0.501278 3 H 0.382412 4 C -0.479338 5 H 0.421479 6 C -0.904150 7 H 0.396921 8 H 0.595957 9 C -0.904150 10 H 0.595957 11 H 0.396921 12 C -0.479338 13 H 0.421479 14 C -0.914558 15 H 0.382412 16 H 0.501278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030868 4 C -0.057859 6 C 0.088727 9 C 0.088727 12 C -0.057859 14 C -0.030868 Electronic spatial extent (au): = 725.0870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0783 Y= -0.0285 Z= -0.3556 Tot= 0.3653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3581 YY= -36.8029 ZZ= -38.3063 XY= 1.5946 XZ= 0.5631 YZ= -0.4646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5357 YY= 2.0196 ZZ= 0.5161 XY= 1.5946 XZ= 0.5631 YZ= -0.4646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3804 YYY= 0.4286 ZZZ= 0.1828 XYY= 0.0510 XXY= -0.4067 XXZ= 6.0446 XZZ= -2.6570 YZZ= 0.6240 YYZ= 1.8326 XYZ= -2.1698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.0476 YYYY= -149.1586 ZZZZ= -263.1195 XXXY= 97.7501 XXXZ= 44.1546 YYYX= 78.4049 YYYZ= -22.4147 ZZZX= 19.7157 ZZZY= -19.7232 XXYY= -123.3192 XXZZ= -129.0899 YYZZ= -72.4105 XXYZ= -10.7941 YYXZ= 9.0940 ZZXY= 25.0014 N-N= 2.191741861499D+02 E-N=-9.766078111840D+02 KE= 2.312750559078D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.305 -1.111 53.385 3.608 0.157 51.483 This type of calculation cannot be archived. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 09:29:56 2015.